LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 0 0) to (40.4976 40.4976 40.4976) 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 10 10 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -13273.269 0 -13111.398 2603.1395 66418.49 1000 324.26395 -13092.966 0 -12925.35 -631.99455 68427.683 Loop time of 18.3255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.569 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.892 | 17.892 | 17.892 | 0.0 | 97.64 Neigh | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.47 Comm | 0.08041 | 0.08041 | 0.08041 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24755 | 0.24755 | 0.24755 | 0.0 | 1.35 Other | | 0.01946 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388051 ave 388051 max 388051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388051 Ave neighs/atom = 97.0127 Neighbor list builds = 3 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 324.26395 -13092.966 0 -12925.35 -631.99455 68427.683 2000 303.15605 -13104.549 0 -12947.844 -6.3214205 68242.991 Loop time of 23.5018 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.550 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.156 | 23.156 | 23.156 | 0.0 | 98.53 Neigh | 0.042114 | 0.042114 | 0.042114 | 0.0 | 0.18 Comm | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20562 | 0.20562 | 0.20562 | 0.0 | 0.87 Other | | 0.03603 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389511 ave 389511 max 389511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389511 Ave neighs/atom = 97.3778 Neighbor list builds = 1 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 303.15605 -13104.549 0 -12947.844 -6.3214205 68242.991 3000 322.5754 -13098.697 0 -12931.954 -294.60855 68346.957 Loop time of 18.0543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.388 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing brakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09159 | 0.09159 | 0.09159 | 0.0 | 0.51 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.71 Other | | 0.0179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 393845 ave 393845 max 393845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393845 Ave neighs/atom = 98.4613 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 259.93022 -13133.456 0 -12999.096 46.983411 67929.35 4000 250.96881 -13138.926 0 -13009.198 -345.18259 67900.977 Loop time of 20.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.238 ns/day, 5.664 hours/ns, 49.046 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.056 | 20.056 | 20.056 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043802 | 0.043802 | 0.043802 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25541 | 0.25541 | 0.25541 | 0.0 | 1.25 Other | | 0.03386 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 393345 ave 393345 max 393345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393345 Ave neighs/atom = 98.3363 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 250.96881 -13138.926 0 -13009.198 -345.18259 67900.977 5000 253.51639 -13133.797 0 -13002.751 19.036487 67922.673 Loop time of 20.5599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.202 ns/day, 5.711 hours/ns, 48.638 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.262 | 20.262 | 20.262 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043775 | 0.043775 | 0.043775 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22095 | 0.22095 | 0.22095 | 0.0 | 1.07 Other | | 0.03343 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 393929 ave 393929 max 393929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393929 Ave neighs/atom = 98.4822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.817057906505, Press = -124.335929315843 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 253.51639 -13133.797 0 -13002.751 19.036487 67922.673 6000 256.0761 -13138.551 0 -13006.183 -366.07416 67913.199 Loop time of 19.2747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.881 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.94 | 18.94 | 18.94 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047442 | 0.047442 | 0.047442 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25652 | 0.25652 | 0.25652 | 0.0 | 1.33 Other | | 0.03057 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392751 ave 392751 max 392751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392751 Ave neighs/atom = 98.1877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146455004365, Press = -9.35393078923006 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 256.0761 -13138.551 0 -13006.183 -366.07416 67913.199 7000 248.2951 -13132.67 0 -13004.324 -343.27409 67958.165 Loop time of 18.4799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.113 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.2 | 18.2 | 18.2 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031557 | 0.031557 | 0.031557 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21795 | 0.21795 | 0.21795 | 0.0 | 1.18 Other | | 0.03006 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394219 ave 394219 max 394219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394219 Ave neighs/atom = 98.5547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287513725874, Press = -18.5218588136352 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 248.2951 -13132.67 0 -13004.324 -343.27409 67958.165 8000 255.82433 -13136.304 0 -13004.066 -529.36937 67949.054 Loop time of 17.1698 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.242 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.841 | 16.841 | 16.841 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057495 | 0.057495 | 0.057495 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19549 | 0.19549 | 0.19549 | 0.0 | 1.14 Other | | 0.07548 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392936 ave 392936 max 392936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392936 Ave neighs/atom = 98.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08491459178, Press = -18.5356400977396 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 255.82433 -13136.304 0 -13004.066 -529.36937 67949.054 9000 256.32723 -13137.847 0 -13005.349 238.23572 67863.31 Loop time of 15.6342 on 1 procs for 1000 steps with 4000 atoms Performance: 5.526 ns/day, 4.343 hours/ns, 63.962 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093243 | 0.093243 | 0.093243 | 0.0 | 0.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.99 Other | | 0.05463 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392687 ave 392687 max 392687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392687 Ave neighs/atom = 98.1718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.451721602885, Press = -6.62148757601173 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 256.32723 -13137.847 0 -13005.349 238.23572 67863.31 10000 250.65849 -13131.572 0 -13002.004 980.45803 67852.041 Loop time of 14.2353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.069 ns/day, 3.954 hours/ns, 70.248 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.977 | 13.977 | 13.977 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033801 | 0.033801 | 0.033801 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20569 | 0.20569 | 0.20569 | 0.0 | 1.44 Other | | 0.01914 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394442 ave 394442 max 394442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394442 Ave neighs/atom = 98.6105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.550648879548, Press = -0.525570268150715 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 250.65849 -13131.572 0 -13002.004 980.45803 67852.041 11000 245.5672 -13138.936 0 -13012 465.28369 67822.832 Loop time of 19.1786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.142 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.62 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26644 | 0.26644 | 0.26644 | 0.0 | 1.39 Other | | 0.01803 | | | 0.09 Nlocal: ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387865 ave 387865 max 387865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387865 Ave neighs/atom = 96.9663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440777692944, Press = 1.28513111902815 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 330.2545 -13088.111 0 -12917.399 605.15515 68371.283 12000 333.12352 -13090.149 0 -12917.954 103.38535 68403.97 Loop time of 19.3289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.736 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047843 | 0.047843 | 0.047843 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25648 | 0.25648 | 0.25648 | 0.0 | 1.33 Other | | 0.03461 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388791 ave 388791 max 388791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388791 Ave neighs/atom = 97.1977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450098498553, Press = 4.04994149627739 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.12352 -13090.149 0 -12917.954 103.38535 68403.97 13000 337.4657 -13088.168 0 -12913.728 -895.52541 68519.699 Loop time of 19.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.242 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.767 | 18.767 | 18.767 | 0.0 | 98.04 Neigh | 0.040467 | 0.040467 | 0.040467 | 0.0 | 0.21 Comm | 0.076051 | 0.076051 | 0.076051 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23925 | 0.23925 | 0.23925 | 0.0 | 1.25 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388458 ave 388458 max 388458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388458 Ave neighs/atom = 97.1145 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.325953517984, Press = -2.08272889486241 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 337.4657 -13088.168 0 -12913.728 -895.52541 68519.699 14000 332.08562 -13090.058 0 -12918.399 1477.1944 68273.369 Loop time of 13.8384 on 1 procs for 1000 steps with 4000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.263 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.51 Neigh | 0.098141 | 0.098141 | 0.098141 | 0.0 | 0.71 Comm | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 1.38 Other | | 0.01797 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388986 ave 388986 max 388986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388986 Ave neighs/atom = 97.2465 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.471710405091, Press = 3.95743974291155 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 332.08562 -13090.058 0 -12918.399 1477.1944 68273.369 15000 325.72768 -13090.292 0 -12921.92 -619.19298 68465.401 Loop time of 17.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.764 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 98.25 Neigh | 0.014108 | 0.014108 | 0.014108 | 0.0 | 0.08 Comm | 0.039436 | 0.039436 | 0.039436 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21606 | 0.21606 | 0.21606 | 0.0 | 1.25 Other | | 0.03358 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387302 ave 387302 max 387302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387302 Ave neighs/atom = 96.8255 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.508421430966, Press = 1.04031333459342 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 325.72768 -13090.292 0 -12921.92 -619.19298 68465.401 16000 340.01412 -13088.594 0 -12912.837 488.2136 68386.09 Loop time of 15.1191 on 1 procs for 1000 steps with 4000 atoms Performance: 5.715 ns/day, 4.200 hours/ns, 66.142 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.799 | 14.799 | 14.799 | 0.0 | 97.88 Neigh | 0.097592 | 0.097592 | 0.097592 | 0.0 | 0.65 Comm | 0.040483 | 0.040483 | 0.040483 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.98 Other | | 0.0337 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387277 ave 387277 max 387277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387277 Ave neighs/atom = 96.8192 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.381577089267, Press = -0.712575912739407 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 340.01412 -13088.594 0 -12912.837 488.2136 68386.09 17000 337.63988 -13094.527 0 -12919.998 -706.02564 68433.111 Loop time of 15.4092 on 1 procs for 1000 steps with 4000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.896 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.023 | 15.023 | 15.023 | 0.0 | 97.49 Neigh | 0.078052 | 0.078052 | 0.078052 | 0.0 | 0.51 Comm | 0.074474 | 0.074474 | 0.074474 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20279 | 0.20279 | 0.20279 | 0.0 | 1.32 Other | | 0.03116 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388481 ave 388481 max 388481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388481 Ave neighs/atom = 97.1202 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.450861479214, Press = 1.70695749909247 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 337.63988 -13094.527 0 -12919.998 -706.02564 68433.111 18000 331.70466 -13088.298 0 -12916.836 317.60584 68398.476 Loop time of 15.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.264 hours/ns, 65.143 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 | 15.073 | 15.073 | 15.073 | 0.0 | 98.19 Neigh | 0.011021 | 0.011021 | 0.011021 | 0.0 | 0.07 Comm | 0.058745 | 0.058745 | 0.058745 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18945 | 0.18945 | 0.18945 | 0.0 | 1.23 Other | | 0.01866 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388192 ave 388192 max 388192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388192 Ave neighs/atom = 97.048 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.341880740539, Press = 1.18240877732336 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 331.70466 -13088.298 0 -12916.836 317.60584 68398.476 19000 326.88554 -13085.695 0 -12916.724 -384.752 68484.784 Loop time of 14.7564 on 1 procs for 1000 steps with 4000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.767 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.502 | 14.502 | 14.502 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050412 | 0.050412 | 0.050412 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17063 | 0.17063 | 0.17063 | 0.0 | 1.16 Other | | 0.03295 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388673 ave 388673 max 388673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388673 Ave neighs/atom = 97.1683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282710786769, Press = -0.526939030732515 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 326.88554 -13085.695 0 -12916.724 -384.752 68484.784 20000 336.85834 -13092.99 0 -12918.864 1372.305 68258.945 Loop time of 13.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.666 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 97.82 Neigh | 0.028434 | 0.028434 | 0.028434 | 0.0 | 0.21 Comm | 0.0333 | 0.0333 | 0.0333 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2157 | 0.2157 | 0.2157 | 0.0 | 1.59 Other | | 0.01822 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387634 ave 387634 max 387634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387634 Ave neighs/atom = 96.9085 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.125150675636, Press = 0.202247921266453 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 336.85834 -13092.99 0 -12918.864 1372.305 68258.945 21000 331.70451 -13085.103 0 -12913.641 -313.55659 68484.964 Loop time of 14.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 6.030 ns/day, 3.980 hours/ns, 69.796 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 | 14.033 | 14.033 | 14.033 | 0.0 | 97.94 Neigh | 0.027898 | 0.027898 | 0.027898 | 0.0 | 0.19 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20136 | 0.20136 | 0.20136 | 0.0 | 1.41 Other | | 0.03102 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389311 ave 389311 max 389311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389311 Ave neighs/atom = 97.3277 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.085728994433, Press = 2.69456778993457 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 331.70451 -13085.103 0 -12913.641 -313.55659 68484.964 22000 328.99076 -13088.802 0 -12918.743 -361.13307 68451.724 Loop time of 16.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.994 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.838 | 15.838 | 15.838 | 0.0 | 98.19 Neigh | 0.051403 | 0.051403 | 0.051403 | 0.0 | 0.32 Comm | 0.065692 | 0.065692 | 0.065692 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15726 | 0.15726 | 0.15726 | 0.0 | 0.97 Other | | 0.01834 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387644 ave 387644 max 387644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387644 Ave neighs/atom = 96.911 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.070563521318, Press = -0.471405374697966 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 328.99076 -13088.802 0 -12918.743 -361.13307 68451.724 23000 330.98042 -13091.59 0 -12920.503 244.18347 68372.396 Loop time of 13.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.820 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.66 | 13.66 | 13.66 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047128 | 0.047128 | 0.047128 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19751 | 0.19751 | 0.19751 | 0.0 | 1.42 Other | | 0.01911 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387622 ave 387622 max 387622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387622 Ave neighs/atom = 96.9055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176227395807, Press = -0.226811613460556 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 330.98042 -13091.59 0 -12920.503 244.18347 68372.396 24000 334.62401 -13089.18 0 -12916.209 23.515869 68418.819 Loop time of 15.2209 on 1 procs for 1000 steps with 4000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.699 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.017 | 15.017 | 15.017 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035025 | 0.035025 | 0.035025 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.99 Other | | 0.019 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388609 ave 388609 max 388609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388609 Ave neighs/atom = 97.1522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.055089731273, Press = 0.469504685298157 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 334.62401 -13089.18 0 -12916.209 23.515869 68418.819 25000 324.26889 -13087.46 0 -12919.842 533.85309 68384.972 Loop time of 13.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 6.425 ns/day, 3.735 hours/ns, 74.366 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.206 | 13.206 | 13.206 | 0.0 | 98.21 Neigh | 0.049599 | 0.049599 | 0.049599 | 0.0 | 0.37 Comm | 0.042393 | 0.042393 | 0.042393 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20961 | 0.20961 | 0.20961 | 0.0 | 1.44 Other | | 0.0189 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389531 ave 389531 max 389531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389531 Ave neighs/atom = 97.3828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62071861248, Press = 1.45387938617705 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 310.95036 -13103.255 0 -12942.521 -1248.6258 68383.594 26000 318.4191 -13103.179 0 -12938.584 944.29989 68178.812 Loop time of 14.7291 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.893 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 | 14.385 | 14.385 | 14.385 | 0.0 | 97.66 Neigh | 0.086225 | 0.086225 | 0.086225 | 0.0 | 0.59 Comm | 0.062093 | 0.062093 | 0.062093 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 1.12 Other | | 0.0306 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388041 ave 388041 max 388041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388041 Ave neighs/atom = 97.0102 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.599650360756, Press = 0.884321347540034 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 318.4191 -13103.179 0 -12938.584 944.29989 68178.812 27000 319.64751 -13100.866 0 -12935.637 -841.96473 68379.252 Loop time of 12.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 6.923 ns/day, 3.467 hours/ns, 80.131 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.282 | 12.282 | 12.282 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 1.16 Other | | 0.01915 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390371 ave 390371 max 390371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390371 Ave neighs/atom = 97.5927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569376419173, Press = -0.769575873982361 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 319.64751 -13100.866 0 -12935.637 -841.96473 68379.252 28000 311.74944 -13099.164 0 -12938.017 28.564878 68297.498 Loop time of 15.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.821 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.652 | 15.652 | 15.652 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067164 | 0.067164 | 0.067164 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17478 | 0.17478 | 0.17478 | 0.0 | 1.10 Other | | 0.02412 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388788 ave 388788 max 388788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388788 Ave neighs/atom = 97.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.653868613373, Press = 1.30989759178794 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 311.74944 -13099.164 0 -12938.017 28.564878 68297.498 29000 319.16023 -13104.307 0 -12939.329 -53.344904 68264.071 Loop time of 13.0467 on 1 procs for 1000 steps with 4000 atoms Performance: 6.622 ns/day, 3.624 hours/ns, 76.647 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050506 | 0.050506 | 0.050506 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13394 | 0.13394 | 0.13394 | 0.0 | 1.03 Other | | 0.01875 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389415 ave 389415 max 389415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389415 Ave neighs/atom = 97.3538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.64091829071, Press = 0.534851278593766 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 319.16023 -13104.307 0 -12939.329 -53.344904 68264.071 30000 318.2648 -13101.657 0 -12937.142 -567.58419 68343.459 Loop time of 12.6134 on 1 procs for 1000 steps with 4000 atoms Performance: 6.850 ns/day, 3.504 hours/ns, 79.281 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 | 12.42 | 12.42 | 12.42 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035987 | 0.035987 | 0.035987 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 1.07 Other | | 0.02253 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389743 ave 389743 max 389743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389743 Ave neighs/atom = 97.4357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.702346032832, Press = 1.02178143871366 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 318.2648 -13101.657 0 -12937.142 -567.58419 68343.459 31000 310.69563 -13102.361 0 -12941.759 383.56756 68237.265 Loop time of 13.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 6.575 ns/day, 3.650 hours/ns, 76.097 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 | 12.93 | 12.93 | 12.93 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032942 | 0.032942 | 0.032942 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 1.22 Other | | 0.01846 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389080 ave 389080 max 389080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389080 Ave neighs/atom = 97.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.729079472985, Press = 0.225582256017603 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 310.69563 -13102.361 0 -12941.759 383.56756 68237.265 32000 318.40805 -13101.97 0 -12937.381 -529.39678 68334.901 Loop time of 14.1967 on 1 procs for 1000 steps with 4000 atoms Performance: 6.086 ns/day, 3.944 hours/ns, 70.439 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034019 | 0.034019 | 0.034019 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 1.09 Other | | 0.0393 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390017 ave 390017 max 390017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390017 Ave neighs/atom = 97.5042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.700948566443, Press = -0.222321483389365 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 318.40805 -13101.97 0 -12937.381 -529.39678 68334.901 33000 313.73054 -13102.568 0 -12940.398 -301.58923 68301.096 Loop time of 11.4384 on 1 procs for 1000 steps with 4000 atoms Performance: 7.553 ns/day, 3.177 hours/ns, 87.424 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031233 | 0.031233 | 0.031233 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 1.30 Other | | 0.01793 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388941 ave 388941 max 388941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388941 Ave neighs/atom = 97.2352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.686081284437, Press = 0.999979730813774 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 313.73054 -13102.568 0 -12940.398 -301.58923 68301.096 34000 314.14757 -13101.192 0 -12938.805 713.5612 68220.988 Loop time of 12.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 6.734 ns/day, 3.564 hours/ns, 77.939 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047622 | 0.047622 | 0.047622 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13643 | 0.13643 | 0.13643 | 0.0 | 1.06 Other | | 0.01844 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389507 ave 389507 max 389507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389507 Ave neighs/atom = 97.3768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.657512195423, Press = -0.0628533418322248 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 314.14757 -13101.192 0 -12938.805 713.5612 68220.988 35000 314.16446 -13101.306 0 -12938.911 -1576.9201 68432.101 Loop time of 11.2595 on 1 procs for 1000 steps with 4000 atoms Performance: 7.674 ns/day, 3.128 hours/ns, 88.814 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 1.09 Other | | 0.01819 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389677 ave 389677 max 389677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389677 Ave neighs/atom = 97.4193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.707965548484, Press = 0.952776807269133 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 314.16446 -13101.306 0 -12938.911 -1576.9201 68432.101 36000 318.45141 -13104.249 0 -12939.638 1258.263 68142.845 Loop time of 13.2894 on 1 procs for 1000 steps with 4000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.248 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 98.44 Neigh | 0.010876 | 0.010876 | 0.010876 | 0.0 | 0.08 Comm | 0.033952 | 0.033952 | 0.033952 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14297 | 0.14297 | 0.14297 | 0.0 | 1.08 Other | | 0.01885 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390238 ave 390238 max 390238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390238 Ave neighs/atom = 97.5595 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.714654446431, Press = -0.111918284936825 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 318.45141 -13104.249 0 -12939.638 1258.263 68142.845 37000 313.06975 -13102.082 0 -12940.253 -863.90937 68362.536 Loop time of 11.4468 on 1 procs for 1000 steps with 4000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.360 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 1.10 Other | | 0.01782 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390556 ave 390556 max 390556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390556 Ave neighs/atom = 97.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.731146128536, Press = 0.742591718451706 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 313.06975 -13102.082 0 -12940.253 -863.90937 68362.536 38000 313.52756 -13101.578 0 -12939.512 88.892663 68275.268 Loop time of 11.47 on 1 procs for 1000 steps with 4000 atoms Performance: 7.533 ns/day, 3.186 hours/ns, 87.184 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.28 | 11.28 | 11.28 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 1.12 Other | | 0.03008 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387957 ave 387957 max 387957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387957 Ave neighs/atom = 96.9892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.713130737654, Press = 0.398544938625689 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 313.52756 -13101.578 0 -12939.512 88.892663 68275.268 39000 315.09395 -13101.84 0 -12938.965 -307.51129 68313.666 Loop time of 10.611 on 1 procs for 1000 steps with 4000 atoms Performance: 8.143 ns/day, 2.947 hours/ns, 94.242 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12529 | 0.12529 | 0.12529 | 0.0 | 1.18 Other | | 0.01788 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389411 ave 389411 max 389411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389411 Ave neighs/atom = 97.3528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634836381998, Press = 0.247613137726792 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 315.09395 -13101.84 0 -12938.965 -307.51129 68313.666 40000 311.59605 -13104.077 0 -12943.009 -37.547716 68255.69 Loop time of 10.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 8.222 ns/day, 2.919 hours/ns, 95.162 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 98.23 Neigh | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.21 Comm | 0.031285 | 0.031285 | 0.031285 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11454 | 0.11454 | 0.11454 | 0.0 | 1.09 Other | | 0.01776 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389463 ave 389463 max 389463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389463 Ave neighs/atom = 97.3658 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.61602285245, Press = 0.910744448129436 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 311.59605 -13104.077 0 -12943.009 -37.547716 68255.69 41000 315.53876 -13102.087 0 -12938.981 -26.831909 68279.187 Loop time of 11.2929 on 1 procs for 1000 steps with 4000 atoms Performance: 7.651 ns/day, 3.137 hours/ns, 88.551 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.09 | 11.09 | 11.09 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031053 | 0.031053 | 0.031053 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 1.36 Other | | 0.01843 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389505 ave 389505 max 389505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389505 Ave neighs/atom = 97.3762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.590359207983, Press = -0.921427255346149 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 315.53876 -13102.087 0 -12938.981 -26.831909 68279.187 42000 320.33317 -13098.213 0 -12932.63 -632.67475 68379.825 Loop time of 11.0723 on 1 procs for 1000 steps with 4000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.315 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 1.34 Other | | 0.01806 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389400 ave 389400 max 389400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389400 Ave neighs/atom = 97.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.655056845036, Press = 1.03175288347652 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 320.33317 -13098.213 0 -12932.63 -632.67475 68379.825 43000 314.63904 -13102.124 0 -12939.484 628.42675 68220.265 Loop time of 11.9157 on 1 procs for 1000 steps with 4000 atoms Performance: 7.251 ns/day, 3.310 hours/ns, 83.923 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 98.38 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 0.10 Comm | 0.034505 | 0.034505 | 0.034505 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12771 | 0.12771 | 0.12771 | 0.0 | 1.07 Other | | 0.01886 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389647 ave 389647 max 389647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389647 Ave neighs/atom = 97.4117 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.677392703903, Press = -0.27685556733053 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 314.63904 -13102.124 0 -12939.484 628.42675 68220.265 44000 314.87713 -13097.824 0 -12935.06 -901.98778 68403.646 Loop time of 11.2531 on 1 procs for 1000 steps with 4000 atoms Performance: 7.678 ns/day, 3.126 hours/ns, 88.865 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.064 | 11.064 | 11.064 | 0.0 | 98.32 Neigh | 0.012069 | 0.012069 | 0.012069 | 0.0 | 0.11 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12487 | 0.12487 | 0.12487 | 0.0 | 1.11 Other | | 0.01876 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388984 ave 388984 max 388984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388984 Ave neighs/atom = 97.246 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.664823487415, Press = 0.228155382599095 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 314.87713 -13097.824 0 -12935.06 -901.98778 68403.646 45000 316.0663 -13104.845 0 -12941.467 393.31809 68212.746 Loop time of 10.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 8.252 ns/day, 2.908 hours/ns, 95.512 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 98.23 Neigh | 0.011084 | 0.011084 | 0.011084 | 0.0 | 0.11 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.125 | 0.125 | 0.125 | 0.0 | 1.19 Other | | 0.01808 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389810 ave 389810 max 389810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389810 Ave neighs/atom = 97.4525 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.648879980384, Press = 0.814218090094101 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 316.0663 -13104.845 0 -12941.467 393.31809 68212.746 46000 311.0139 -13096.654 0 -12935.887 26.059006 68329.659 Loop time of 11.2102 on 1 procs for 1000 steps with 4000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.205 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.20 Neigh | 0.010919 | 0.010919 | 0.010919 | 0.0 | 0.10 Comm | 0.030629 | 0.030629 | 0.030629 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 1.27 Other | | 0.01754 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390053 ave 390053 max 390053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390053 Ave neighs/atom = 97.5132 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.653015201279, Press = -0.147938443900414 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 311.0139 -13096.654 0 -12935.887 26.059006 68329.659 47000 304.57325 -13101.771 0 -12944.334 601.30149 68218.639 Loop time of 11.811 on 1 procs for 1000 steps with 4000 atoms Performance: 7.315 ns/day, 3.281 hours/ns, 84.667 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.625 | 11.625 | 11.625 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031988 | 0.031988 | 0.031988 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13559 | 0.13559 | 0.13559 | 0.0 | 1.15 Other | | 0.01853 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388557 ave 388557 max 388557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388557 Ave neighs/atom = 97.1393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.659297977802, Press = 1.24468361628815 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 304.57325 -13101.771 0 -12944.334 601.30149 68218.639 48000 314.96486 -13100.944 0 -12938.135 146.49308 68277.588 Loop time of 11.8472 on 1 procs for 1000 steps with 4000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.408 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.617 | 11.617 | 11.617 | 0.0 | 98.06 Neigh | 0.03885 | 0.03885 | 0.03885 | 0.0 | 0.33 Comm | 0.033948 | 0.033948 | 0.033948 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13854 | 0.13854 | 0.13854 | 0.0 | 1.17 Other | | 0.01859 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390242 ave 390242 max 390242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390242 Ave neighs/atom = 97.5605 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.597970592148, Press = -0.819325051020019 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 314.96486 -13100.944 0 -12938.135 146.49308 68277.588 49000 307.77321 -13101.007 0 -12941.916 -118.07575 68293.16 Loop time of 12.0374 on 1 procs for 1000 steps with 4000 atoms Performance: 7.178 ns/day, 3.344 hours/ns, 83.074 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.815 | 11.815 | 11.815 | 0.0 | 98.15 Neigh | 0.027591 | 0.027591 | 0.027591 | 0.0 | 0.23 Comm | 0.053356 | 0.053356 | 0.053356 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12299 | 0.12299 | 0.12299 | 0.0 | 1.02 Other | | 0.0185 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389860 ave 389860 max 389860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389860 Ave neighs/atom = 97.465 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.599251735553, Press = 0.650755999624179 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 307.77321 -13101.007 0 -12941.916 -118.07575 68293.16 50000 317.5331 -13098.172 0 -12934.036 263.81809 68297.408 Loop time of 11.2118 on 1 procs for 1000 steps with 4000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.192 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.021 | 11.021 | 11.021 | 0.0 | 98.29 Neigh | 0.0109 | 0.0109 | 0.0109 | 0.0 | 0.10 Comm | 0.031973 | 0.031973 | 0.031973 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13017 | 0.13017 | 0.13017 | 0.0 | 1.16 Other | | 0.01821 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389643 ave 389643 max 389643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389643 Ave neighs/atom = 97.4107 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.615956113003, Press = 0.468408330003871 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 317.5331 -13098.172 0 -12934.036 263.81809 68297.408 51000 310.66897 -13101.196 0 -12940.607 -523.94435 68336.509 Loop time of 10.7064 on 1 procs for 1000 steps with 4000 atoms Performance: 8.070 ns/day, 2.974 hours/ns, 93.402 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 98.04 Neigh | 0.048356 | 0.048356 | 0.048356 | 0.0 | 0.45 Comm | 0.030737 | 0.030737 | 0.030737 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 1.05 Other | | 0.01822 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389804 ave 389804 max 389804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389804 Ave neighs/atom = 97.451 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.639159861113, Press = 0.00808292252212593 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 310.66897 -13101.196 0 -12940.607 -523.94435 68336.509 52000 313.77633 -13101.584 0 -12939.39 646.11114 68217.843 Loop time of 10.4453 on 1 procs for 1000 steps with 4000 atoms Performance: 8.272 ns/day, 2.901 hours/ns, 95.737 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 98.20 Neigh | 0.025853 | 0.025853 | 0.025853 | 0.0 | 0.25 Comm | 0.031429 | 0.031429 | 0.031429 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11322 | 0.11322 | 0.11322 | 0.0 | 1.08 Other | | 0.01771 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388727 ave 388727 max 388727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388727 Ave neighs/atom = 97.1817 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.625117366276, Press = 1.42324065870341 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 313.77633 -13101.584 0 -12939.39 646.11114 68217.843 53000 320.88887 -13103.744 0 -12937.872 -158.55275 68283.916 Loop time of 11.335 on 1 procs for 1000 steps with 4000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.222 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 97.80 Neigh | 0.065809 | 0.065809 | 0.065809 | 0.0 | 0.58 Comm | 0.031946 | 0.031946 | 0.031946 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13382 | 0.13382 | 0.13382 | 0.0 | 1.18 Other | | 0.01797 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390553 ave 390553 max 390553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390553 Ave neighs/atom = 97.6382 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.603468561568, Press = -0.558420746973261 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 320.88887 -13103.744 0 -12937.872 -158.55275 68283.916 54000 307.65217 -13097.919 0 -12938.89 150.10301 68303.262 Loop time of 10.5327 on 1 procs for 1000 steps with 4000 atoms Performance: 8.203 ns/day, 2.926 hours/ns, 94.943 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.367 | 10.367 | 10.367 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030428 | 0.030428 | 0.030428 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11686 | 0.11686 | 0.11686 | 0.0 | 1.11 Other | | 0.01786 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389475 ave 389475 max 389475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389475 Ave neighs/atom = 97.3688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.578117663908, Press = 0.5449335071755 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 307.65217 -13097.919 0 -12938.89 150.10301 68303.262 55000 312.28309 -13106.262 0 -12944.839 132.9767 68225.09 Loop time of 10.9732 on 1 procs for 1000 steps with 4000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.131 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 98.05 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 0.10 Comm | 0.049919 | 0.049919 | 0.049919 | 0.0 | 0.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13505 | 0.13505 | 0.13505 | 0.0 | 1.23 Other | | 0.01831 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389438 ave 389438 max 389438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389438 Ave neighs/atom = 97.3595 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.515729609518, Press = 0.250929291688566 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 312.28309 -13106.262 0 -12944.839 132.9767 68225.09 56000 318.11529 -13101.524 0 -12937.087 -732.98169 68355.409 Loop time of 11.1388 on 1 procs for 1000 steps with 4000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.776 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.11 Neigh | 0.035273 | 0.035273 | 0.035273 | 0.0 | 0.32 Comm | 0.031227 | 0.031227 | 0.031227 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11374 | 0.11374 | 0.11374 | 0.0 | 1.02 Other | | 0.03019 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389599 ave 389599 max 389599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389599 Ave neighs/atom = 97.3997 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.496657948036, Press = 0.514548873831547 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 318.11529 -13101.524 0 -12937.087 -732.98169 68355.409 57000 310.19706 -13101.118 0 -12940.774 716.16144 68215.921 Loop time of 11.5836 on 1 procs for 1000 steps with 4000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.329 timesteps/s 93.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 98.01 Neigh | 0.025788 | 0.025788 | 0.025788 | 0.0 | 0.22 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 1.31 Other | | 0.01862 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388193 ave 388193 max 388193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388193 Ave neighs/atom = 97.0482 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.458182452691, Press = -0.0113290348991856 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 310.19706 -13101.118 0 -12940.774 716.16144 68215.921 58000 309.17257 -13098.801 0 -12938.986 -12.395122 68311.144 Loop time of 10.228 on 1 procs for 1000 steps with 4000 atoms Performance: 8.447 ns/day, 2.841 hours/ns, 97.771 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 | 10.063 | 10.063 | 10.063 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031157 | 0.031157 | 0.031157 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11557 | 0.11557 | 0.11557 | 0.0 | 1.13 Other | | 0.01789 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390429 ave 390429 max 390429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390429 Ave neighs/atom = 97.6072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44414453524, Press = 0.510718364225172 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 309.17257 -13098.801 0 -12938.986 -12.395122 68311.144 59000 308.86401 -13104.472 0 -12944.817 546.32068 68195.768 Loop time of 10.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 8.470 ns/day, 2.834 hours/ns, 98.029 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.036 | 10.036 | 10.036 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11645 | 0.11645 | 0.11645 | 0.0 | 1.14 Other | | 0.01775 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389142 ave 389142 max 389142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389142 Ave neighs/atom = 97.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402016420202, Press = 0.168717081813762 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 308.86401 -13104.472 0 -12944.817 546.32068 68195.768 60000 305.81425 -13098.296 0 -12940.217 -364.43032 68347.232 Loop time of 10.3817 on 1 procs for 1000 steps with 4000 atoms Performance: 8.322 ns/day, 2.884 hours/ns, 96.323 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 | 10.206 | 10.206 | 10.206 | 0.0 | 98.31 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 0.11 Comm | 0.031417 | 0.031417 | 0.031417 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11484 | 0.11484 | 0.11484 | 0.0 | 1.11 Other | | 0.01767 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389384 ave 389384 max 389384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389384 Ave neighs/atom = 97.346 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.387110117271, Press = 0.194902619588282 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 305.81425 -13098.296 0 -12940.217 -364.43032 68347.232 61000 319.41947 -13097.868 0 -12932.757 574.97685 68268.264 Loop time of 10.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 8.439 ns/day, 2.844 hours/ns, 97.670 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031017 | 0.031017 | 0.031017 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11517 | 0.11517 | 0.11517 | 0.0 | 1.12 Other | | 0.01819 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388590 ave 388590 max 388590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388590 Ave neighs/atom = 97.1475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399681770155, Press = 0.644543920803243 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 319.41947 -13097.868 0 -12932.757 574.97685 68268.264 62000 310.45016 -13100.3 0 -12939.825 407.3983 68261.405 Loop time of 11.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 7.441 ns/day, 3.225 hours/ns, 86.121 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.432 | 11.432 | 11.432 | 0.0 | 98.45 Neigh | 0.010914 | 0.010914 | 0.010914 | 0.0 | 0.09 Comm | 0.031224 | 0.031224 | 0.031224 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.98 Other | | 0.02331 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388013 ave 388013 max 388013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388013 Ave neighs/atom = 97.0032 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.420608408043, Press = 0.0897531999013863 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 310.45016 -13100.3 0 -12939.825 407.3983 68261.405 63000 319.67058 -13098.18 0 -12932.939 -505.22119 68369.011 Loop time of 11.3499 on 1 procs for 1000 steps with 4000 atoms Performance: 7.612 ns/day, 3.153 hours/ns, 88.106 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.169 | 11.169 | 11.169 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0444 | 0.0444 | 0.0444 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 1.04 Other | | 0.01806 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390135 ave 390135 max 390135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390135 Ave neighs/atom = 97.5337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432756590868, Press = 0.477993220957096 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 319.67058 -13098.18 0 -12932.939 -505.22119 68369.011 64000 310.69704 -13102.935 0 -12942.332 717.64483 68202.65 Loop time of 12.5447 on 1 procs for 1000 steps with 4000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.715 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 | 12.344 | 12.344 | 12.344 | 0.0 | 98.40 Neigh | 0.01397 | 0.01397 | 0.01397 | 0.0 | 0.11 Comm | 0.031929 | 0.031929 | 0.031929 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13713 | 0.13713 | 0.13713 | 0.0 | 1.09 Other | | 0.01802 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388713 ave 388713 max 388713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388713 Ave neighs/atom = 97.1783 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.446769681488, Press = 0.0766666419995144 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 310.69704 -13102.935 0 -12942.332 717.64483 68202.65 65000 306.90731 -13102.317 0 -12943.673 -957.41696 68359.476 Loop time of 11.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.900 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.062 | 11.062 | 11.062 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13623 | 0.13623 | 0.13623 | 0.0 | 1.21 Other | | 0.01879 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390206 ave 390206 max 390206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390206 Ave neighs/atom = 97.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435004079092, Press = 0.202627902705838 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 306.90731 -13102.317 0 -12943.673 -957.41696 68359.476 66000 317.43116 -13103.069 0 -12938.985 1419.1624 68138.405 Loop time of 12.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.158 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.412 | 12.412 | 12.412 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033127 | 0.033127 | 0.033127 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 1.33 Other | | 0.01911 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388678 ave 388678 max 388678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388678 Ave neighs/atom = 97.1695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42193768776, Press = 0.48649567933065 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 317.43116 -13103.069 0 -12938.985 1419.1624 68138.405 67000 309.10177 -13104.455 0 -12944.677 -86.447961 68264.892 Loop time of 12.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 7.037 ns/day, 3.411 hours/ns, 81.445 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 98.46 Neigh | 0.011027 | 0.011027 | 0.011027 | 0.0 | 0.09 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12483 | 0.12483 | 0.12483 | 0.0 | 1.02 Other | | 0.01886 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387950 ave 387950 max 387950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387950 Ave neighs/atom = 96.9875 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.398561194787, Press = 0.0101866625523492 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 309.10177 -13104.455 0 -12944.677 -86.447961 68264.892 68000 316.13937 -13099.151 0 -12935.735 305.82445 68277.98 Loop time of 11.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.100 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032676 | 0.032676 | 0.032676 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 1.25 Other | | 0.0185 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389908 ave 389908 max 389908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389908 Ave neighs/atom = 97.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391487432409, Press = 0.414117376767553 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 316.13937 -13099.151 0 -12935.735 305.82445 68277.98 69000 308.58338 -13099.609 0 -12940.099 -396.09481 68338.769 Loop time of 11.1571 on 1 procs for 1000 steps with 4000 atoms Performance: 7.744 ns/day, 3.099 hours/ns, 89.629 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.16 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.20 Comm | 0.032122 | 0.032122 | 0.032122 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11716 | 0.11716 | 0.11716 | 0.0 | 1.05 Other | | 0.03367 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389058 ave 389058 max 389058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389058 Ave neighs/atom = 97.2645 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.383479759012, Press = -0.109498996195657 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 308.58338 -13099.609 0 -12940.099 -396.09481 68338.769 70000 311.69988 -13099.821 0 -12938.7 1247.3371 68185.111 Loop time of 11.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.163 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03134 | 0.03134 | 0.03134 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11696 | 0.11696 | 0.11696 | 0.0 | 1.03 Other | | 0.01891 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388804 ave 388804 max 388804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388804 Ave neighs/atom = 97.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380674145867, Press = 0.658398474078443 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 311.69988 -13099.821 0 -12938.7 1247.3371 68185.111 71000 311.04431 -13103.762 0 -12942.98 -641.40255 68320.678 Loop time of 10.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 8.524 ns/day, 2.816 hours/ns, 98.653 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9731 | 9.9731 | 9.9731 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11374 | 0.11374 | 0.11374 | 0.0 | 1.12 Other | | 0.01842 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390372 ave 390372 max 390372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390372 Ave neighs/atom = 97.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357525416951, Press = -0.143454145938234 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 311.04431 -13103.762 0 -12942.98 -641.40255 68320.678 72000 316.85086 -13101.418 0 -12937.634 -59.043838 68295.191 Loop time of 10.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 8.066 ns/day, 2.975 hours/ns, 93.359 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 98.26 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 0.10 Comm | 0.046511 | 0.046511 | 0.046511 | 0.0 | 0.43 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11139 | 0.11139 | 0.11139 | 0.0 | 1.04 Other | 1.08 Other | | 0.01924 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390364 ave 390364 max 390364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390364 Ave neighs/atom = 97.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423214224185, Press = -0.0895287062709642 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 294.74499 -13111.217 0 -12958.86 -664.08056 68236.695 73000 301.4162 -13112.7 0 -12956.895 407.52249 68129.933 Loop time of 12.9394 on 1 procs for 1000 steps with 4000 atoms Performance: 6.677 ns/day, 3.594 hours/ns, 77.283 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.734 | 12.734 | 12.734 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044975 | 0.044975 | 0.044975 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14087 | 0.14087 | 0.14087 | 0.0 | 1.09 Other | | 0.01933 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389968 ave 389968 max 389968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389968 Ave neighs/atom = 97.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417018561582, Press = -0.0721346491654803 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 301.4162 -13112.7 0 -12956.895 407.52249 68129.933 74000 295.41801 -13112.662 0 -12959.958 -9.1076116 68156.723 Loop time of 10.9249 on 1 procs for 1000 steps with 4000 atoms Performance: 7.909 ns/day, 3.035 hours/ns, 91.534 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 | 10.746 | 10.746 | 10.746 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032534 | 0.032534 | 0.032534 | 0.0 | 0.30 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12733 | 0.12733 | 0.12733 | 0.0 | 1.17 Other | | 0.0195 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390615 ave 390615 max 390615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390615 Ave neighs/atom = 97.6538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407412086038, Press = -0.618762684120727 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 295.41801 -13112.662 0 -12959.958 -9.1076116 68156.723 75000 289.85257 -13111.513 0 -12961.685 -1359.5678 68296.662 Loop time of 10.516 on 1 procs for 1000 steps with 4000 atoms Performance: 8.216 ns/day, 2.921 hours/ns, 95.093 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 | 10.342 | 10.342 | 10.342 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032414 | 0.032414 | 0.032414 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 1.17 Other | | 0.01932 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390728 ave 390728 max 390728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390728 Ave neighs/atom = 97.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390688704183, Press = -0.183119920704662 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 289.85257 -13111.513 0 -12961.685 -1359.5678 68296.662 76000 288.89738 -13110.886 0 -12961.552 672.91394 68108.797 Loop time of 10.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.338 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 | 10.508 | 10.508 | 10.508 | 0.0 | 98.08 Neigh | 0.027159 | 0.027159 | 0.027159 | 0.0 | 0.25 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12583 | 0.12583 | 0.12583 | 0.0 | 1.17 Other | | 0.01923 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389343 ave 389343 max 389343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389343 Ave neighs/atom = 97.3358 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.383728119453, Press = 0.459390846693929 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 288.89738 -13110.886 0 -12961.552 672.91394 68108.797 77000 301.20281 -13107.919 0 -12952.224 447.50924 68164.955 Loop time of 10.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 8.108 ns/day, 2.960 hours/ns, 93.840 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1263 | 0.1263 | 0.1263 | 0.0 | 1.19 Other | | 0.01984 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391133 ave 391133 max 391133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391133 Ave neighs/atom = 97.7832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406868819263, Press = -0.296288525160533 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 301.20281 -13107.919 0 -12952.224 447.50924 68164.955 78000 293.46629 -13116.889 0 -12965.193 -165.32233 68130.375 Loop time of 10.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 8.068 ns/day, 2.975 hours/ns, 93.377 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 | 10.521 | 10.521 | 10.521 | 0.0 | 98.24 Neigh | 0.010788 | 0.010788 | 0.010788 | 0.0 | 0.10 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1251 | 0.1251 | 0.1251 | 0.0 | 1.17 Other | | 0.01911 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390410 ave 390410 max 390410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390410 Ave neighs/atom = 97.6025 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.409677630066, Press = -0.37741553597822 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 293.46629 -13116.889 0 -12965.193 -165.32233 68130.375 79000 294.45534 -13112.634 0 -12960.427 -618.86238 68214.828 Loop time of 10.6395 on 1 procs for 1000 steps with 4000 atoms Performance: 8.121 ns/day, 2.955 hours/ns, 93.989 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 | 10.46 | 10.46 | 10.46 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12667 | 0.12667 | 0.12667 | 0.0 | 1.19 Other | | 0.01974 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390863 ave 390863 max 390863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390863 Ave neighs/atom = 97.7157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386067976224, Press = -0.215428380856607 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 294.45534 -13112.634 0 -12960.427 -618.86238 68214.828 80000 283.65313 -13113.043 0 -12966.419 176.09299 68134.567 Loop time of 10.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 8.040 ns/day, 2.985 hours/ns, 93.059 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 | 10.567 | 10.567 | 10.567 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03299 | 0.03299 | 0.03299 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12616 | 0.12616 | 0.12616 | 0.0 | 1.17 Other | | 0.01945 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390143 ave 390143 max 390143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390143 Ave neighs/atom = 97.5357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368831522693, Press = 0.214206424639288 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 283.65313 -13113.043 0 -12966.419 176.09299 68134.567 81000 299.38642 -13110.747 0 -12955.991 891.65628 68098.07 Loop time of 10.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 7.920 ns/day, 3.030 hours/ns, 91.669 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 | 10.73 | 10.73 | 10.73 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 1.16 Other | | 0.01888 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391174 ave 391174 max 391174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391174 Ave neighs/atom = 97.7935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366995190125, Press = -0.122128580537471 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 299.38642 -13110.747 0 -12955.991 891.65628 68098.07 82000 292.45681 -13113.852 0 -12962.677 -1600.9266 68294.391 Loop time of 11.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.268 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 | 10.872 | 10.872 | 10.872 | 0.0 | 98.14 Neigh | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.23 Comm | 0.033701 | 0.033701 | 0.033701 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12794 | 0.12794 | 0.12794 | 0.0 | 1.15 Other | | 0.01879 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391546 ave 391546 max 391546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391546 Ave neighs/atom = 97.8865 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.385962082328, Press = -0.966712584235062 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 292.45681 -13113.852 0 -12962.677 -1600.9266 68294.391 83000 294.28128 -13110.702 0 -12958.584 -926.94588 68264.384 Loop time of 10.9461 on 1 procs for 1000 steps with 4000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.357 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 | 10.752 | 10.752 | 10.752 | 0.0 | 98.23 Neigh | 0.015343 | 0.015343 | 0.015343 | 0.0 | 0.14 Comm | 0.033645 | 0.033645 | 0.033645 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12614 | 0.12614 | 0.12614 | 0.0 | 1.15 Other | | 0.0191 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392733 ave 392733 max 392733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392733 Ave neighs/atom = 98.1833 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.393031884064, Press = 0.119199993437721 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 294.28128 -13110.702 0 -12958.584 -926.94588 68264.384 84000 293.79155 -13113.591 0 -12961.727 657.8127 68090.545 Loop time of 10.9363 on 1 procs for 1000 steps with 4000 atoms Performance: 7.900 ns/day, 3.038 hours/ns, 91.439 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 | 10.756 | 10.756 | 10.756 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03293 | 0.03293 | 0.03293 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 1.17 Other | | 0.01908 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390078 ave 390078 max 390078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390078 Ave neighs/atom = 97.5195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408418133849, Press = 0.0512031280148132 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 293.79155 -13113.591 0 -12961.727 657.8127 68090.545 85000 293.0591 -13110.332 0 -12958.846 606.32289 68123.613 Loop time of 10.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 7.913 ns/day, 3.033 hours/ns, 91.588 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.726 | 10.726 | 10.726 | 0.0 | 98.24 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 0.13 Comm | 0.033034 | 0.033034 | 0.033034 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12676 | 0.12676 | 0.12676 | 0.0 | 1.16 Other | | 0.01865 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390716 ave 390716 max 390716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390716 Ave neighs/atom = 97.679 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.411067143658, Press = -0.299396343092158 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 293.0591 -13110.332 0 -12958.846 606.32289 68123.613 86000 290.47098 -13113.937 0 -12963.79 -80.338945 68149.16 Loop time of 10.8795 on 1 procs for 1000 steps with 4000 atoms Performance: 7.942 ns/day, 3.022 hours/ns, 91.916 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 | 10.687 | 10.687 | 10.687 | 0.0 | 98.23 Neigh | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.14 Comm | 0.032815 | 0.032815 | 0.032815 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12639 | 0.12639 | 0.12639 | 0.0 | 1.16 Other | | 0.01809 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390223 ave 390223 max 390223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390223 Ave neighs/atom = 97.5558 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.430758556143, Press = -0.0454567743480973 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 290.47098 -13113.937 0 -12963.79 -80.338945 68149.16 87000 298.72219 -13113.1 0 -12958.687 1248.3372 68038.199 Loop time of 10.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.568 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 | 10.743 | 10.743 | 10.743 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 1.16 Other | | 0.01825 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391201 ave 391201 max 391201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391201 Ave neighs/atom = 97.8003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431541899431, Press = -0.175854657172242 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 298.72219 -13113.1 0 -12958.687 1248.3372 68038.199 88000 293.7386 -13113.057 0 -12961.221 -259.53911 68182.278 Loop time of 10.9086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.920 ns/day, 3.030 hours/ns, 91.671 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 | 10.719 | 10.719 | 10.719 | 0.0 | 98.27 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 0.11 Comm | 0.032706 | 0.032706 | 0.032706 | 0.0 | 0.30 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12623 | 0.12623 | 0.12623 | 0.0 | 1.16 Other | | 0.0183 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389495 ave 389495 max 389495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389495 Ave neighs/atom = 97.3738 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.41156200137, Press = -0.631002009813736 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 293.7386 -13113.057 0 -12961.221 -259.53911 68182.278 89000 290.94699 -13111.187 0 -12960.793 -1012.4139 68261.99 Loop time of 10.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 7.966 ns/day, 3.013 hours/ns, 92.199 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 | 10.656 | 10.656 | 10.656 | 0.0 | 98.25 Neigh | 0.012553 | 0.012553 | 0.012553 | 0.0 | 0.12 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12598 | 0.12598 | 0.12598 | 0.0 | 1.16 Other | | 0.01804 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390046 ave 390046 max 390046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390046 Ave neighs/atom = 97.5115 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.404736647383, Press = -0.132832759130233 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 290.94699 -13111.187 0 -12960.793 -1012.4139 68261.99 90000 296.24565 -13114.757 0 -12961.625 73.434735 68130.82 Loop time of 10.9665 on 1 procs for 1000 steps with 4000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.187 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 | 10.773 | 10.773 | 10.773 | 0.0 | 98.23 Neigh | 0.014165 | 0.014165 | 0.014165 | 0.0 | 0.13 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.16 Other | | 0.0184 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391328 ave 391328 max 391328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391328 Ave neighs/atom = 97.832 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.394375860265, Press = 0.0468212850787352 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 296.24565 -13114.757 0 -12961.625 73.434735 68130.82 91000 293.50847 -13114.093 0 -12962.375 240.83748 68129.029 Loop time of 10.867 on 1 procs for 1000 steps with 4000 atoms Performance: 7.951 ns/day, 3.019 hours/ns, 92.021 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 | 10.689 | 10.689 | 10.689 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033125 | 0.033125 | 0.033125 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12621 | 0.12621 | 0.12621 | 0.0 | 1.16 Other | | 0.01832 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390764 ave 390764 max 390764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390764 Ave neighs/atom = 97.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388765557989, Press = -0.0557692590210162 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 293.50847 -13114.093 0 -12962.375 240.83748 68129.029 92000 288.24086 -13111.053 0 -12962.058 -62.399515 68176.027 Loop time of 10.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 7.936 ns/day, 3.024 hours/ns, 91.858 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 | 10.709 | 10.709 | 10.709 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032833 | 0.032833 | 0.032833 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12627 | 0.12627 | 0.12627 | 0.0 | 1.16 Other | | 0.01836 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390981 ave 390981 max 390981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390981 Ave neighs/atom = 97.7452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38981164724, Press = -0.259651940683114 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 288.24086 -13111.053 0 -12962.058 -62.399515 68176.027 93000 297.2539 -13107.773 0 -12954.119 215.72097 68189.72 Loop time of 10.8448 on 1 procs for 1000 steps with 4000 atoms Performance: 7.967 ns/day, 3.012 hours/ns, 92.210 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 | 10.667 | 10.667 | 10.667 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033162 | 0.033162 | 0.033162 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 1.17 Other | | 0.01825 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390834 ave 390834 max 390834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390834 Ave neighs/atom = 97.7085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405729809138, Press = -0.133288066421186 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 297.2539 -13107.773 0 -12954.119 215.72097 68189.72 94000 292.19948 -13111.944 0 -12960.903 651.06301 68104.811 Loop time of 10.8918 on 1 procs for 1000 steps with 4000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.812 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12681 | 0.12681 | 0.12681 | 0.0 | 1.16 Other | | 0.01845 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390122 ave 390122 max 390122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390122 Ave neighs/atom = 97.5305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404216818685, Press = -0.12547815150325 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 292.19948 -13111.944 0 -12960.903 651.06301 68104.811 95000 293.87769 -13114.085 0 -12962.176 -757.45402 68218.695 Loop time of 10.9108 on 1 procs for 1000 steps with 4000 atoms Performance: 7.919 ns/day, 3.031 hours/ns, 91.653 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 | 10.704 | 10.704 | 10.704 | 0.0 | 98.10 Neigh | 0.028854 | 0.028854 | 0.028854 | 0.0 | 0.26 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12652 | 0.12652 | 0.12652 | 0.0 | 1.16 Other | | 0.01798 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389772 ave 389772 max 389772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389772 Ave neighs/atom = 97.443 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.416847408449, Press = -0.431957652925031 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 293.87769 -13114.085 0 -12962.176 -757.45402 68218.695 96000 304.91231 -13113.572 0 -12955.959 -1177.2069 68267.394 Loop time of 10.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.354 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 | 10.744 | 10.744 | 10.744 | 0.0 | 98.15 Neigh | 0.024496 | 0.024496 | 0.024496 | 0.0 | 0.22 Comm | 0.033558 | 0.033558 | 0.033558 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12651 | 0.12651 | 0.12651 | 0.0 | 1.16 Other | | 0.01823 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390003 ave 390003 max 390003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390003 Ave neighs/atom = 97.5007 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.422466264812, Press = -0.0289116133618376 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 304.91231 -13113.572 0 -12955.959 -1177.2069 68267.394 97000 290.39759 -13114.269 0 -12964.16 407.58009 68100.791 Loop time of 10.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 8.004 ns/day, 2.999 hours/ns, 92.636 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033721 | 0.033721 | 0.033721 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12693 | 0.12693 | 0.12693 | 0.0 | 1.18 Other | | 0.01863 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389666 ave 389666 max 389666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389666 Ave neighs/atom = 97.4165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418466603913, Press = 0.229353737964217 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 290.39759 -13114.269 0 -12964.16 407.58009 68100.791 98000 291.4094 -13112.348 0 -12961.715 1416.0055 68030.389 Loop time of 9.72838 on 1 procs for 1000 steps with 4000 atoms Performance: 8.881 ns/day, 2.702 hours/ns, 102.792 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5608 | 9.5608 | 9.5608 | 0.0 | 98.28 Neigh | 0.011561 | 0.011561 | 0.011561 | 0.0 | 0.12 Comm | 0.029757 | 0.029757 | 0.029757 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10894 | 0.10894 | 0.10894 | 0.0 | 1.12 Other | | 0.01727 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391094 ave 391094 max 391094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391094 Ave neighs/atom = 97.7735 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.412508747196, Press = -0.474308755430719 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 291.4094 -13112.348 0 -12961.715 1416.0055 68030.389 99000 291.26655 -13111.835 0 -12961.276 -1198.6657 68274.844 Loop time of 9.63006 on 1 procs for 1000 steps with 4000 atoms Performance: 8.972 ns/day, 2.675 hours/ns, 103.842 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.476 | 9.476 | 9.476 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0295 | 0.0295 | 0.0295 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10751 | 0.10751 | 0.10751 | 0.0 | 1.12 Other | | 0.01702 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392173 ave 392173 max 392173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392173 Ave neighs/atom = 98.0433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398250774327, Press = -0.459274461122768 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 291.26655 -13111.835 0 -12961.276 -1198.6657 68274.844 100000 289.88568 -13111.672 0 -12961.827 -175.65994 68179.422 Loop time of 9.42275 on 1 procs for 1000 steps with 4000 atoms Performance: 9.169 ns/day, 2.617 hours/ns, 106.126 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 | 9.2718 | 9.2718 | 9.2718 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 0.30 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 1.12 Other | | 0.01676 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389186 ave 389186 max 389186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389186 Ave neighs/atom = 97.2965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381451330582, Press = 0.200794019775642 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 289.88568 -13111.672 0 -12961.827 -175.65994 68179.422 101000 296.26134 -13116.175 0 -12963.034 336.3085 68096.372 Loop time of 9.61418 on 1 procs for 1000 steps with 4000 atoms Performance: 8.987 ns/day, 2.671 hours/ns, 104.013 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 | 9.4538 | 9.4538 | 9.4538 | 0.0 | 98.33 Neigh | 0.011143 | 0.011143 | 0.011143 | 0.0 | 0.12 Comm | 0.02809 | 0.02809 | 0.02809 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10435 | 0.10435 | 0.10435 | 0.0 | 1.09 Other | | 0.01681 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390978 ave 390978 max 390978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390978 Ave neighs/atom = 97.7445 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.38854179078, Press = -0.213170403430648 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 296.26134 -13116.175 0 -12963.034 336.3085 68096.372 102000 293.07694 -13110.738 0 -12959.244 -41.263086 68182.523 Loop time of 9.38053 on 1 procs for 1000 steps with 4000 atoms Performance: 9.211 ns/day, 2.606 hours/ns, 106.604 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2309 | 9.2309 | 9.2309 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027772 | 0.027772 | 0.027772 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10492 | 0.10492 | 0.10492 | 0.0 | 1.12 Other | | 0.01692 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391699 ave 391699 max 391699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391699 Ave neighs/atom = 97.9248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382433486159, Press = -0.325498838858235 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 293.07694 -13110.738 0 -12959.244 -41.263086 68182.523 103000 289.72146 -13113.049 0 -12963.289 -461.33242 68194.864 Loop time of 9.53861 on 1 procs for 1000 steps with 4000 atoms Performance: 9.058 ns/day, 2.650 hours/ns, 104.837 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3776 | 9.3776 | 9.3776 | 0.0 | 98.31 Neigh | 0.011931 | 0.011931 | 0.011931 | 0.0 | 0.13 Comm | 0.028084 | 0.028084 | 0.028084 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10413 | 0.10413 | 0.10413 | 0.0 | 1.09 Other | | 0.01681 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390879 ave 390879 max 390879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390879 Ave neighs/atom = 97.7198 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.382541664954, Press = -0.212311558390151 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 289.72146 -13113.049 0 -12963.289 -461.33242 68194.864 104000 295.83303 -13111.636 0 -12958.717 -68.342874 68174.736 Loop time of 11.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.857 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030401 | 0.030401 | 0.030401 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17765 | 0.17765 | 0.17765 | 0.0 | 1.54 Other | | 0.01821 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390419 ave 390419 max 390419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390419 Ave neighs/atom = 97.6047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382558301842, Press = 0.240594633004564 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 295.83303 -13111.636 0 -12958.717 -68.342874 68174.736 105000 293.70142 -13114.368 0 -12962.55 914.88924 68058.952 Loop time of 13.1212 on 1 procs for 1000 steps with 4000 atoms Performance: 6.585 ns/day, 3.645 hours/ns, 76.212 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 | 12.863 | 12.863 | 12.863 | 0.0 | 98.03 Neigh | 0.047064 | 0.047064 | 0.047064 | 0.0 | 0.36 Comm | 0.031217 | 0.031217 | 0.031217 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 1.14 Other | | 0.02953 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390665 ave 390665 max 390665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390665 Ave neighs/atom = 97.6663 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.392431308832, Press = -0.21323865065106 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 293.70142 -13114.368 0 -12962.55 914.88924 68058.952 106000 291.48636 -13108.112 0 -12957.44 -679.0807 68258.338 Loop time of 10.968 on 1 procs for 1000 steps with 4000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.174 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.791 | 10.791 | 10.791 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 1.18 Other | | 0.01786 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391721 ave 391721 max 391721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391721 Ave neighs/atom = 97.9303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395229482336, Press = -0.1787066030954 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 291.48636 -13108.112 0 -12957.44 -679.0807 68258.338 107000 288.02787 -13110.842 0 -12961.957 -121.09697 68186.576 Loop time of 13.1413 on 1 procs for 1000 steps with 4000 atoms Performance: 6.575 ns/day, 3.650 hours/ns, 76.096 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 | 12.896 | 12.896 | 12.896 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 0.24 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.19444 | 0.19444 | 0.19444 | 0.0 | 1.48 Other | | 0.02019 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389698 ave 389698 max 389698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389698 Ave neighs/atom = 97.4245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412246325004, Press = 0.241577218490431 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 288.02787 -13110.842 0 -12961.957 -121.09697 68186.576 108000 295.2312 -13111.158 0 -12958.55 970.96471 68086.305 Loop time of 12.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 6.831 ns/day, 3.513 hours/ns, 79.068 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.427 | 12.427 | 12.427 | 0.0 | 98.25 Neigh | 0.034881 | 0.034881 | 0.034881 | 0.0 | 0.28 Comm | 0.031144 | 0.031144 | 0.031144 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13728 | 0.13728 | 0.13728 | 0.0 | 1.09 Other | | 0.01744 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390112 ave 390112 max 390112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390112 Ave neighs/atom = 97.528 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.416097142423, Press = -0.123191907583605 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 295.2312 -13111.158 0 -12958.55 970.96471 68086.305 109000 289.47653 -13112.353 0 -12962.72 -228.96045 68180.06 Loop time of 12.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 7.158 ns/day, 3.353 hours/ns, 82.851 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.36 Output | 0.0053551 | 0.0053551 | 0.0053551 | 0.0 | 0.04 Modify | 0.13757 | 0.13757 | 0.13757 | 0.0 | 1.14 Other | | 0.03044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391625 ave 391625 max 391625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391625 Ave neighs/atom = 97.9062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425761199251, Press = -0.211165785081098 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 289.47653 -13112.353 0 -12962.72 -228.96045 68180.06 110000 296.87826 -13115.671 0 -12962.211 -128.99545 68142.542 Loop time of 12.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 6.719 ns/day, 3.572 hours/ns, 77.764 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.593 | 12.593 | 12.593 | 0.0 | 97.93 Neigh | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.17 Comm | 0.041511 | 0.041511 | 0.041511 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 1.31 Other | | 0.03392 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390208 ave 390208 max 390208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390208 Ave neighs/atom = 97.552 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.431982530234, Press = 0.00567562639768011 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 296.87826 -13115.671 0 -12962.211 -128.99545 68142.542 111000 294.81843 -13111.341 0 -12958.946 1030.8144 68070.007 Loop time of 13.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 6.468 ns/day, 3.711 hours/ns, 74.857 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047919 | 0.047919 | 0.047919 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 1.14 Other | | 0.03424 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390797 ave 390797 max 390797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390797 Ave neighs/atom = 97.6993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423419410614, Press = 0.0343313067055792 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 294.81843 -13111.341 0 -12958.946 1030.8144 68070.007 112000 289.93764 -13112.111 0 -12962.239 505.61514 68114.01 Loop time of 12.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 7.106 ns/day, 3.377 hours/ns, 82.247 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.948 | 11.948 | 11.948 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043569 | 0.043569 | 0.043569 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14878 | 0.14878 | 0.14878 | 0.0 | 1.22 Other | | 0.01854 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391536 ave 391536 max 391536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391536 Ave neighs/atom = 97.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419321215417, Press = -0.576274813274179 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 289.93764 -13112.111 0 -12962.239 505.61514 68114.01 113000 293.0388 -13111.064 0 -12959.589 -1075.7477 68277.198 Loop time of 11.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 7.515 ns/day, 3.194 hours/ns, 86.975 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 97.78 Neigh | 0.056092 | 0.056092 | 0.056092 | 0.0 | 0.49 Comm | 0.031526 | 0.031526 | 0.031526 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12516 | 0.12516 | 0.12516 | 0.0 | 1.09 Other | | 0.04227 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389606 ave 389606 max 389606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389606 Ave neighs/atom = 97.4015 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.41314539507, Press = -0.225696445870598 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 293.0388 -13111.064 0 -12959.589 -1075.7477 68277.198 114000 291.84643 -13113.841 0 -12962.982 -163.32056 68163.438 Loop time of 10.9562 on 1 procs for 1000 steps with 4000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.273 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 | 10.763 | 10.763 | 10.763 | 0.0 | 98.24 Neigh | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.14 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1264 | 0.1264 | 0.1264 | 0.0 | 1.15 Other | | 0.01852 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389719 ave 389719 max 389719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389719 Ave neighs/atom = 97.4297 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.404308744918, Press = 0.00106265515763722 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 291.84643 -13113.841 0 -12962.982 -163.32056 68163.438 115000 293.82136 -13111.897 0 -12960.018 228.67784 68145.092 Loop time of 11.2815 on 1 procs for 1000 steps with 4000 atoms Performance: 7.659 ns/day, 3.134 hours/ns, 88.641 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 | 11.094 | 11.094 | 11.094 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034645 | 0.034645 | 0.034645 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13282 | 0.13282 | 0.13282 | 0.0 | 1.18 Other | | 0.01956 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390806 ave 390806 max 390806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390806 Ave neighs/atom = 97.7015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401556697305, Press = -0.110334250606744 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 293.82136 -13111.897 0 -12960.018 228.67784 68145.092 116000 297.4356 -13115.12 0 -12961.372 -251.95492 68164.528 Loop time of 11.389 on 1 procs for 1000 steps with 4000 atoms Performance: 7.586 ns/day, 3.164 hours/ns, 87.804 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.201 | 11.201 | 11.201 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034743 | 0.034743 | 0.034743 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13377 | 0.13377 | 0.13377 | 0.0 | 1.17 Other | | 0.01929 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390444 ave 390444 max 390444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390444 Ave neighs/atom = 97.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408507159131, Press = -0.0681515095996336 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 297.4356 -13115.12 0 -12961.372 -251.95492 68164.528 117000 293.68435 -13115.686 0 -12963.877 -30.437176 68127.804 Loop time of 11.0797 on 1 procs for 1000 steps with 4000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.255 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.27 Neigh | 0.011517 | 0.011517 | 0.011517 | 0.0 | 0.10 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 1.16 Other | | 0.01801 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391421 ave 391421 max 391421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391421 Ave neighs/atom = 97.8552 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.400597992151, Press = 0.0316581001170057 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 293.68435 -13115.686 0 -12963.877 -30.437176 68127.804 118000 294.46602 -13110.855 0 -12958.642 115.70488 68164.855 Loop time of 13.6398 on 1 procs for 1000 steps with 4000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.315 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.44 | 13.44 | 13.44 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 1.09 Other | | 0.01827 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390901 ave 390901 max 390901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390901 Ave neighs/atom = 97.7253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399757650522, Press = -0.252797598437443 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 294.46602 -13110.855 0 -12958.642 115.70488 68164.855 119000 294.60496 -13112.906 0 -12960.621 -1032.7031 68251.467 Loop time of 16.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 5.353 ns/day, 4.483 hours/ns, 61.960 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.858 | 15.858 | 15.858 | 0.0 | 98.26 Neigh | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.22 Comm | 0.033381 | 0.033381 | 0.033381 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17789 | 0.17789 | 0.17789 | 0.0 | 1.10 Other | | 0.03408 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391026 ave 391026 max 391026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391026 Ave neighs/atom = 97.7565 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.394272788598, Press = -0.194875046116948 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 294.60496 -13112.906 0 -12960.621 -1032.7031 68251.467 120000 298.24439 -13112.83 0 -12958.664 -212.8155 68178.967 Loop time of 16.0057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.398 ns/day, 4.446 hours/ns, 62.478 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.774 | 15.774 | 15.774 | 0.0 | 98.55 Neigh | 0.025224 | 0.025224 | 0.025224 | 0.0 | 0.16 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.96 Other | | 0.01891 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390825 ave 390825 max 390825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390825 Ave neighs/atom = 97.7062 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.379406021787, Press = 0.150192937575779 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 298.24439 -13112.83 0 -12958.664 -212.8155 68178.967 121000 292.95496 -13115.212 0 -12963.78 1098.1685 68028.849 Loop time of 19.3592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.378 hours/ns, 51.655 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.031 | 19.031 | 19.031 | 0.0 | 98.31 Neigh | 0.014041 | 0.014041 | 0.014041 | 0.0 | 0.07 Comm | 0.043219 | 0.043219 | 0.043219 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23685 | 0.23685 | 0.23685 | 0.0 | 1.22 Other | | 0.0339 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391539 ave 391539 max 391539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391539 Ave neighs/atom = 97.8847 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.368751448796, Press = -0.0695332873408294 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 292.95496 -13115.212 0 -12963.78 1098.1685 68028.849 122000 287.52114 -13109.348 0 -12960.725 90.419581 68180.066 Loop time of 17.7245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.419 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.453 | 17.453 | 17.453 | 0.0 | 98.47 Neigh | 0.01097 | 0.01097 | 0.01097 | 0.0 | 0.06 Comm | 0.048046 | 0.048046 | 0.048046 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17728 | 0.17728 | 0.17728 | 0.0 | 1.00 Other | | 0.03541 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390125 ave 390125 max 390125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390125 Ave neighs/atom = 97.5312 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.373836423454, Press = -0.330312287154552 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 287.52114 -13109.348 0 -12960.725 90.419581 68180.066 123000 294.95422 -13113.862 0 -12961.397 -749.82844 68219.249 Loop time of 13.6087 on 1 procs for 1000 steps with 4000 atoms Performance: 6.349 ns/day, 3.780 hours/ns, 73.482 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.33 | 13.33 | 13.33 | 0.0 | 97.95 Neigh | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.08 Comm | 0.047443 | 0.047443 | 0.047443 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20274 | 0.20274 | 0.20274 | 0.0 | 1.49 Other | | 0.0182 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390094 ave 390094 max 390094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390094 Ave neighs/atom = 97.5235 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.374365318246, Press = -0.0469074477269056 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 294.95422 -13113.862 0 -12961.397 -749.82844 68219.249 124000 293.38758 -13109.207 0 -12957.551 -191.49819 68211.538 Loop time of 15.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.291 hours/ns, 64.741 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059296 | 0.059296 | 0.059296 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 0.91 Other | | 0.01937 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390175 ave 390175 max 390175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390175 Ave neighs/atom = 97.5438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386325848953, Press = 0.111338889614909 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 293.38758 -13109.207 0 -12957.551 -191.49819 68211.538 125000 291.88429 -13114.31 0 -12963.432 609.23668 68082.168 Loop time of 17.6107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.784 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.323 | 17.323 | 17.323 | 0.0 | 98.37 Neigh | 0.012427 | 0.012427 | 0.012427 | 0.0 | 0.07 Comm | 0.050833 | 0.050833 | 0.050833 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20505 | 0.20505 | 0.20505 | 0.0 | 1.16 Other | | 0.01895 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391110 ave 391110 max 391110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391110 Ave neighs/atom = 97.7775 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.390343105787, Press = 0.130416250358663 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 291.88429 -13114.31 0 -12963.432 609.23668 68082.168 126000 292.27618 -13113.479 0 -12962.398 772.18737 68075.258 Loop time of 17.4886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.180 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.147 | 17.147 | 17.147 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077708 | 0.077708 | 0.077708 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 1.18 Other | | 0.05721 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391546 ave 391546 max 391546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391546 Ave neighs/atom = 97.8865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389297804996, Press = -0.207944615603936 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 292.27618 -13113.479 0 -12962.398 772.18737 68075.258 127000 292.40151 -13114.591 0 -12963.446 -1684.3454 68297.51 Loop time of 17.0418 on 1 procs for 1000 steps with 4000 atoms Performance: 5.070 ns/day, 4.734 hours/ns, 58.679 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.702 | 16.702 | 16.702 | 0.0 | 98.01 Neigh | 0.044189 | 0.044189 | 0.044189 | 0.0 | 0.26 Comm | 0.047743 | 0.047743 | 0.047743 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20457 | 0.20457 | 0.20457 | 0.0 | 1.20 Other | | 0.04327 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391582 ave 391582 max 391582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391582 Ave neighs/atom = 97.8955 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.36955592854, Press = -0.288766988490887 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 292.40151 -13114.591 0 -12963.446 -1684.3454 68297.51 128000 300.19576 -13113.804 0 -12958.629 -613.13225 68209.681 Loop time of 17.9566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.690 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.621 | 17.621 | 17.621 | 0.0 | 98.13 Neigh | 0.043038 | 0.043038 | 0.043038 | 0.0 | 0.24 Comm | 0.048293 | 0.048293 | 0.048293 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.20964 | 0.20964 | 0.20964 | 0.0 | 1.17 Other | | 0.03421 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390182 ave 390182 max 390182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390182 Ave neighs/atom = 97.5455 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.362955663881, Press = 0.182280074618431 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 300.19576 -13113.804 0 -12958.629 -613.13225 68209.681 129000 292.08734 -13114.422 0 -12963.439 765.26345 68068.761 Loop time of 17.6171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.763 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.274 | 17.274 | 17.274 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23675 | 0.23675 | 0.23675 | 0.0 | 1.34 Other | | 0.05271 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389935 ave 389935 max 389935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389935 Ave neighs/atom = 97.4838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363112858921, Press = -0.113966621134552 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 292.08734 -13114.422 0 -12963.439 765.26345 68068.761 130000 293.45345 -13113.35 0 -12961.661 -1015.9793 68244.358 Loop time of 16.0095 on 1 procs for 1000 steps with 4000 atoms Performance: 5.397 ns/day, 4.447 hours/ns, 62.463 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033372 | 0.033372 | 0.033372 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19824 | 0.19824 | 0.19824 | 0.0 | 1.24 Other | | 0.0312 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391453 ave 391453 max 391453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391453 Ave neighs/atom = 97.8632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369516115859, Press = -0.260420786097626 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 293.45345 -13113.35 0 -12961.661 -1015.9793 68244.358 131000 292.29796 -13112.542 0 -12961.45 -403.39343 68197.048 Loop time of 14.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 6.041 ns/day, 3.973 hours/ns, 69.923 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.054 | 14.054 | 14.054 | 0.0 | 98.27 Neigh | 0.012411 | 0.012411 | 0.012411 | 0.0 | 0.09 Comm | 0.048555 | 0.048555 | 0.048555 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 1.17 Other | | 0.01866 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391244 ave 391244 max 391244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391244 Ave neighs/atom = 97.811 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.365843160032, Press = 0.136358392810866 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 292.29796 -13112.542 0 -12961.45 -403.39343 68197.048 132000 290.18423 -13114.176 0 -12964.176 731.55752 68072.95 Loop time of 16.4351 on 1 procs for 1000 steps with 4000 atoms Performance: 5.257 ns/day, 4.565 hours/ns, 60.845 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.197 | 16.197 | 16.197 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061193 | 0.061193 | 0.061193 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.97 Other | | 0.0186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390420 ave 390420 max 390420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390420 Ave neighs/atom = 97.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364589411991, Press = -0.149393031384258 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 290.18423 -13114.176 0 -12964.176 731.55752 68072.95 133000 290.02619 -13110.933 0 -12961.015 -437.3212 68216.45 Loop time of 14.4302 on 1 procs for 1000 steps with 4000 atoms Performance: 5.987 ns/day, 4.008 hours/ns, 69.299 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 | 14.115 | 14.115 | 14.115 | 0.0 | 97.81 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 0.08 Comm | 0.072552 | 0.072552 | 0.072552 | 0.0 | 0.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 1.48 Other | | 0.01818 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389850 ave 389850 max 389850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389850 Ave neighs/atom = 97.4625 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.350875168322, Press = -0.409103912409314 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 290.02619 -13110.933 0 -12961.015 -437.3212 68216.45 134000 297.06568 -13114.398 0 -12960.842 -745.19298 68212.344 Loop time of 16.663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.185 ns/day, 4.629 hours/ns, 60.013 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.393 | 16.393 | 16.393 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063735 | 0.063735 | 0.063735 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 1.04 Other | | 0.03344 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390247 ave 390247 max 390247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390247 Ave neighs/atom = 97.5618 Neighbor list builds = 0 Dangerous builds = 0 68156.6233350523 ALL DONE Total wall time: 0:28:43