LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -17542.035 0 -17400.841 3463.374 43544.406 1000 273.60396 -17395.841 0 -17254.412 2486.8104 43802.058 Loop time of 36.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.375 ns/day, 10.105 hours/ns, 27.488 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.048 | 36.048 | 36.048 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09684 | 0.09684 | 0.09684 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18626 | 0.18626 | 0.18626 | 0.0 | 0.51 Other | | 0.04878 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 814232 ave 814232 max 814232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814232 Ave neighs/atom = 203.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 273.60396 -17395.841 0 -17254.412 2486.8104 43802.058 2000 268.3585 -17400.777 0 -17262.059 591.34274 43839.699 Loop time of 37.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.311 ns/day, 10.387 hours/ns, 26.743 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.123 | 37.123 | 37.123 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080166 | 0.080166 | 0.080166 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.45 Other | | 0.02157 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854725 ave 854725 max 854725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854725 Ave neighs/atom = 213.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 268.3585 -17400.777 0 -17262.059 591.34274 43839.699 3000 270.47281 -17401.929 0 -17262.119 -304.80472 43859.859 Loop time of 38.063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.573 hours/ns, 26.272 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 | 38.047 | 38.047 | 38.047 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083424 | 0.083424 | 0.083424 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.208 | 0.208 | 0.208 | 0.0 | 0.54 Other | | 0.03607 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852437 ave 852437 max 852437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852437 Ave neighs/atom = 213.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 290.11963 -17391.284 0 -17241.318 -907.37038 43898.935 4000 289.99033 -17387.65 0 -17237.75 -168.62948 43887.291 Loop time of 40.067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.130 hours/ns, 24.958 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.772 | 39.772 | 39.772 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05679 | 0.05679 | 0.05679 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20129 | 0.20129 | 0.20129 | 0.0 | 0.50 Other | | 0.03669 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851463 ave 851463 max 851463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851463 Ave neighs/atom = 212.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 289.99033 -17387.65 0 -17237.75 -168.62948 43887.291 5000 291.7917 -17393.722 0 -17242.892 440.68373 43862.96 Loop time of 37.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.806 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 | 37.018 | 37.018 | 37.018 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080241 | 0.080241 | 0.080241 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17369 | 0.17369 | 0.17369 | 0.0 | 0.47 Other | | 0.03325 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852221 ave 852221 max 852221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852221 Ave neighs/atom = 213.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.038752275995, Press = 247.196104781875 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 291.7917 -17393.722 0 -17242.892 440.68373 43862.96 6000 291.18633 -17389.125 0 -17238.607 1380.6963 43846.235 Loop time of 38.5101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.697 hours/ns, 25.967 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.164 | 38.164 | 38.164 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085173 | 0.085173 | 0.085173 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22373 | 0.22373 | 0.22373 | 0.0 | 0.58 Other | | 0.03722 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853135 ave 853135 max 853135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853135 Ave neighs/atom = 213.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.662249328954, Press = 11.8599556497803 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 291.18633 -17389.125 0 -17238.607 1380.6963 43846.235 7000 286.52007 -17391.486 0 -17243.38 91.650199 43871.452 Loop time of 38.4509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.681 hours/ns, 26.007 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.16 | 38.16 | 38.16 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08425 | 0.08425 | 0.08425 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18339 | 0.18339 | 0.18339 | 0.0 | 0.48 Other | | 0.02302 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853273 ave 853273 max 853273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853273 Ave neighs/atom = 213.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009654062307, Press = -9.78302847474815 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 286.52007 -17391.486 0 -17243.38 91.650199 43871.452 8000 288.64585 -17388.434 0 -17239.23 -1625.2704 43920.272 Loop time of 37.2538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.843 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.958 | 36.958 | 36.958 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044478 | 0.044478 | 0.044478 | 0.0 | 0.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.53 Other | | 0.05358 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852535 ave 852535 max 852535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852535 Ave neighs/atom = 213.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.11040793162, Press = -9.0728761294021 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 267.74235 -17398.786 0 -17260.387 -809.32205 43877.027 9000 279.7348 -17406.894 0 -17262.296 -421.7907 43859.052 Loop time of 43.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.016 hours/ns, 23.116 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.936 | 42.936 | 42.936 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086531 | 0.086531 | 0.086531 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21532 | 0.21532 | 0.21532 | 0.0 | 0.50 Other | | 0.02105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851861 ave 851861 max 851861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851861 Ave neighs/atom = 212.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714910937705, Press = -2.87805033047751 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 279.7348 -17406.894 0 -17262.296 -421.7907 43859.052 10000 270.25298 -17400.976 0 -17261.28 530.53388 43842.219 Loop time of 42.4991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.530 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043509 | 0.043509 | 0.043509 | 0.0 | 0.10 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2054 | 0.2054 | 0.2054 | 0.0 | 0.48 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851307 ave 851307 max 851307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851307 Ave neighs/atom = 212.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759224008656, Press = 5.33833313578516 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 270.25298 -17400.976 0 -17261.28 530.53388 43842.219 11000 271.54217 -17404.134 0 -17263.771 1340.448 43818.552 Loop time of 37.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.398 hours/ns, 26.714 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.087 | 37.087 | 37.087 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096084 | 0.096084 | 0.096084 | 0.0 | 0.26 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.54 Other | | 0.04854 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852998 ave 852998 max 852998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852998 Ave neighs/atom = 213.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.451654147869, Press = 6.75028243357574 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 271.54217 -17404.134 0 -17263.771 1340.448 43818.552 12000 278.25653 -17405.566 0 -17261.732 1337.5054 43814.439 Loop time of 36.3328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.378 ns/day, 10.092 hours/ns, 27.523 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.078 | 36.078 | 36.078 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059326 | 0.059326 | 0.059326 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17483 | 0.17483 | 0.17483 | 0.0 | 0.48 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852323 ave 852323 max 852323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852323 Ave neighs/atom = 213.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.523124317163, Press = 7.62816542546862 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 278.25653 -17405.566 0 -17261.732 1337.5054 43814.439 13000 279.34261 -17399.068 0 -17254.673 3136.8918 43779.125 Loop time of 33.7753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.382 hours/ns, 29.607 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.542 | 33.542 | 33.542 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058167 | 0.058167 | 0.058167 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14414 | 0.14414 | 0.14414 | 0.0 | 0.43 Other | | 0.03113 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852937 ave 852937 max 852937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852937 Ave neighs/atom = 213.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.69526725705, Press = 15.0590208169116 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 279.34261 -17399.068 0 -17254.673 3136.8918 43779.125 14000 272.40473 -17402.319 0 -17261.51 94.575662 43848.93 Loop time of 43.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.124 hours/ns, 22.912 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.325 | 43.325 | 43.325 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070904 | 0.070904 | 0.070904 | 0.0 | 0.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21744 | 0.21744 | 0.21744 | 0.0 | 0.50 Other | | 0.03272 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854871 ave 854871 max 854871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854871 Ave neighs/atom = 213.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875751249507, Press = 9.46896493152881 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 272.40473 -17402.319 0 -17261.51 94.575662 43848.93 15000 268.69751 -17399.25 0 -17260.357 -493.88411 43868.083 Loop time of 41.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.500 hours/ns, 24.156 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.138 | 41.138 | 41.138 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 0.11 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19513 | 0.19513 | 0.19513 | 0.0 | 0.47 Other | | 0.02064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852041 ave 852041 max 852041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852041 Ave neighs/atom = 213.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963616726156, Press = 6.5925435094121 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 268.69751 -17399.25 0 -17260.357 -493.88411 43868.083 16000 279.91473 -17402.144 0 -17257.453 -1027.9636 43882.762 Loop time of 38.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.577 hours/ns, 26.262 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.754 | 37.754 | 37.754 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19849 | 0.19849 | 0.19849 | 0.0 | 0.52 Other | | 0.03678 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852110 ave 852110 max 852110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852110 Ave neighs/atom = 213.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973786606541, Press = 2.92976418230832 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 279.91473 -17402.144 0 -17257.453 -1027.9636 43882.762 17000 273.05946 -17403.578 0 -17262.431 -1425.6092 43890.071 Loop time of 37.2151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.338 hours/ns, 26.871 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.943 | 36.943 | 36.943 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053828 | 0.053828 | 0.053828 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18572 | 0.18572 | 0.18572 | 0.0 | 0.50 Other | | 0.03254 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850503 ave 850503 max 850503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850503 Ave neighs/atom = 212.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863304987466, Press = 1.04738195766542 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 273.05946 -17403.578 0 -17262.431 -1425.6092 43890.071 18000 269.30786 -17402.796 0 -17263.587 -1438.427 43891.009 Loop time of 32.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.043 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 | 31.948 | 31.948 | 31.948 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062103 | 0.062103 | 0.062103 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.52 Other | | 0.0365 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851213 ave 851213 max 851213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851213 Ave neighs/atom = 212.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846137699589, Press = -2.82911767056176 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 269.30786 -17402.796 0 -17263.587 -1438.427 43891.009 19000 273.04688 -17401.855 0 -17260.714 -325.49211 43860.563 Loop time of 31.5019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.744 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.284 | 31.284 | 31.284 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.49 Other | | 0.02077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850302 ave 850302 max 850302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850302 Ave neighs/atom = 212.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937506631585, Press = -1.78888451314478 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 311.5444 -17381.082 0 -17220.041 -1323.3692 43935.202 20000 312.75092 -17378.786 0 -17217.121 2692.2954 43833.095 Loop time of 29.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.930 ns/day, 8.192 hours/ns, 33.909 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.282 | 29.282 | 29.282 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055925 | 0.055925 | 0.055925 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.45 Other | | 0.02021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851001 ave 851001 max 851001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851001 Ave neighs/atom = 212.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916072932326, Press = 2.77191514131159 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 312.75092 -17378.786 0 -17217.121 2692.2954 43833.095 21000 319.85327 -17384.074 0 -17218.738 -1839.4454 43946.49 Loop time of 27.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.095 ns/day, 7.755 hours/ns, 35.820 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.702 | 27.702 | 27.702 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047644 | 0.047644 | 0.047644 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.53 Other | | 0.02007 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 855108 ave 855108 max 855108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855108 Ave neighs/atom = 213.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981404539965, Press = -5.10544387617463 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 319.85327 -17384.074 0 -17218.738 -1839.4454 43946.49 22000 310.66685 -17380.837 0 -17220.25 -483.43551 43913.712 Loop time of 30.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.404 hours/ns, 33.052 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 | 30.026 | 30.026 | 30.026 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043011 | 0.043011 | 0.043011 | 0.0 | 0.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.50 Other | | 0.03493 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849893 ave 849893 max 849893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849893 Ave neighs/atom = 212.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910954698586, Press = 3.2293599280812 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 310.66685 -17380.837 0 -17220.25 -483.43551 43913.712 23000 314.83322 -17382.718 0 -17219.977 1417.1534 43863.308 Loop time of 32.3049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.974 hours/ns, 30.955 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 | 32.071 | 32.071 | 32.071 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 0.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17231 | 0.17231 | 0.17231 | 0.0 | 0.53 Other | | 0.0203 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852142 ave 852142 max 852142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852142 Ave neighs/atom = 213.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904127623537, Press = 0.822744915094425 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 314.83322 -17382.718 0 -17219.977 1417.1534 43863.308 24000 309.41229 -17381.377 0 -17221.438 -433.26261 43908.161 Loop time of 28.7992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 8.000 hours/ns, 34.723 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 | 28.575 | 28.575 | 28.575 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041292 | 0.041292 | 0.041292 | 0.0 | 0.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.46 Other | | 0.05152 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853417 ave 853417 max 853417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853417 Ave neighs/atom = 213.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.795640881265, Press = -0.866289799302919 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 309.41229 -17381.377 0 -17221.438 -433.26261 43908.161 25000 313.51837 -17382.03 0 -17219.969 -982.51893 43925.922 Loop time of 31.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.884 hours/ns, 31.267 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 | 31.725 | 31.725 | 31.725 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090581 | 0.090581 | 0.090581 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.46 Other | | 0.02083 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851376 ave 851376 max 851376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851376 Ave neighs/atom = 212.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788187007895, Press = 2.85951741308114 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 313.51837 -17382.03 0 -17219.969 -982.51893 43925.922 26000 313.77095 -17377.466 0 -17215.274 2776.6003 43834.45 Loop time of 27.8975 on 1 procs for 1000 steps with 4000 atoms Performance: 3.097 ns/day, 7.749 hours/ns, 35.846 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.642 | 27.642 | 27.642 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056445 | 0.056445 | 0.056445 | 0.0 | 0.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17832 | 0.17832 | 0.17832 | 0.0 | 0.64 Other | | 0.0203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851519 ave 851519 max 851519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851519 Ave neighs/atom = 212.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801216143432, Press = 0.236242620986345 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 313.77095 -17377.466 0 -17215.274 2776.6003 43834.45 27000 309.19554 -17380.963 0 -17221.137 -2603.7041 43967.396 Loop time of 25.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 3.326 ns/day, 7.217 hours/ns, 38.490 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.801 | 25.801 | 25.801 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 0.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.45 Other | | 0.02073 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854919 ave 854919 max 854919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854919 Ave neighs/atom = 213.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870987999164, Press = -1.06766487965942 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 309.19554 -17380.963 0 -17221.137 -2603.7041 43967.396 28000 317.51683 -17379.511 0 -17215.383 -97.752808 43905.593 Loop time of 29.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.029 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.161 | 29.161 | 29.161 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050994 | 0.050994 | 0.050994 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.53 Other | | 0.02056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850307 ave 850307 max 850307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850307 Ave neighs/atom = 212.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99033144978, Press = 2.55392841961424 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 317.51683 -17379.511 0 -17215.383 -97.752808 43905.593 29000 302.02873 -17375.607 0 -17219.485 1532.0883 43866.336 Loop time of 38.76 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.800 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 | 38.484 | 38.484 | 38.484 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 0.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20921 | 0.20921 | 0.20921 | 0.0 | 0.54 Other | | 0.02158 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852172 ave 852172 max 852172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852172 Ave neighs/atom = 213.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011283131488, Press = 0.848935526665529 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 302.02873 -17375.607 0 -17219.485 1532.0883 43866.336 30000 313.5407 -17377.736 0 -17215.663 -1432.9524 43944.141 Loop time of 36.7476 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.208 hours/ns, 27.213 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.498 | 36.498 | 36.498 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044546 | 0.044546 | 0.044546 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.43 Other | | 0.04608 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853954 ave 853954 max 853954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853954 Ave neighs/atom = 213.488 Neighbor list builds = 0 Dangerous builds = 0 43900.6227628626 ALL DONE Total wall time: 0:17:31 erlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 338.02723 -17366.755 0 -17192.025 1073.0972 43900.858 31000 325.06024 -17367.306 0 -17199.279 -23.569888 43928.815 Loop time of 38.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.753 hours/ns, 25.831 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 | 38.353 | 38.353 | 38.353 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096994 | 0.096994 | 0.096994 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21279 | 0.21279 | 0.21279 | 0.0 | 0.55 Other | | 0.05013 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853558 ave 853558 max 853558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853558 Ave neighs/atom = 213.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861392041539, Press = 5.91883369339028 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 325.06024 -17367.306 0 -17199.279 -23.569888 43928.815 32000 329.01318 -17374.381 0 -17204.31 -1005.5775 43942.768 Loop time of 35.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.915 hours/ns, 28.015 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.443 | 35.443 | 35.443 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044895 | 0.044895 | 0.044895 | 0.0 | 0.13 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18613 | 0.18613 | 0.18613 | 0.0 | 0.52 Other | | 0.02096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852256 ave 852256 max 852256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852256 Ave neighs/atom = 213.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901975784756, Press = 1.18614329711661 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 329.01318 -17374.381 0 -17204.31 -1005.5775 43942.768 33000 337.26757 -17371.287 0 -17196.949 479.62648 43911.551 Loop time of 37.9154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.374 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.637 | 37.637 | 37.637 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08309 | 0.08309 | 0.08309 | 0.0 | 0.22 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.42 Other | | 0.03698 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851301 ave 851301 max 851301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851301 Ave neighs/atom = 212.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864843650819, Press = 3.81874927438983 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 337.26757 -17371.287 0 -17196.949 479.62648 43911.551 34000 329.59101 -17374.427 0 -17204.058 -1132.0744 43949.173 Loop time of 33.2405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.233 hours/ns, 30.084 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.967 | 32.967 | 32.967 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080757 | 0.080757 | 0.080757 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17073 | 0.17073 | 0.17073 | 0.0 | 0.51 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853291 ave 853291 max 853291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853291 Ave neighs/atom = 213.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81036029546, Press = 1.64436613565831 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 329.59101 -17374.427 0 -17204.058 -1132.0744 43949.173 35000 339.41562 -17373.949 0 -17198.501 1779.6125 43873.618 Loop time of 35.5356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.431 ns/day, 9.871 hours/ns, 28.141 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.301 | 35.301 | 35.301 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060732 | 0.060732 | 0.060732 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.43 Other | | 0.02139 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850697 ave 850697 max 850697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850697 Ave neighs/atom = 212.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820497982529, Press = 3.38559659289888 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 339.41562 -17373.949 0 -17198.501 1779.6125 43873.618 36000 329.95184 -17367.514 0 -17196.958 -1952.4169 43980.859 Loop time of 31.3378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.910 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 | 31.1 | 31.1 | 31.1 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06046 | 0.06046 | 0.06046 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.50 Other | | 0.02187 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853632 ave 853632 max 853632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853632 Ave neighs/atom = 213.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788763029709, Press = 2.05552053125114 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 329.95184 -17367.514 0 -17196.958 -1952.4169 43980.859 37000 334.08045 -17369.81 0 -17197.12 1042.3261 43896.905 Loop time of 32.4449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.012 hours/ns, 30.821 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.167 | 32.167 | 32.167 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074817 | 0.074817 | 0.074817 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 0.52 Other | | 0.03376 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851378 ave 851378 max 851378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851378 Ave neighs/atom = 212.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833677664814, Press = 2.54821575982081 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 334.08045 -17369.81 0 -17197.12 1042.3261 43896.905 38000 338.28967 -17368.63 0 -17193.764 -556.64483 43945.589 Loop time of 32.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.947 hours/ns, 31.047 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.971 | 31.971 | 31.971 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044788 | 0.044788 | 0.044788 | 0.0 | 0.14 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.53 Other | | 0.02167 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853084 ave 853084 max 853084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853084 Ave neighs/atom = 213.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838739215564, Press = 2.26226414308103 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 338.28967 -17368.63 0 -17193.764 -556.64483 43945.589 39000 335.60663 -17371.937 0 -17198.458 704.20235 43906.593 Loop time of 32.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.045 hours/ns, 30.711 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.3 | 32.3 | 32.3 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061705 | 0.061705 | 0.061705 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.55 Other | | 0.02137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852125 ave 852125 max 852125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852125 Ave neighs/atom = 213.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906339822056, Press = 2.28940522033617 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 335.60663 -17371.937 0 -17198.458 704.20235 43906.593 40000 335.98885 -17368.112 0 -17194.436 -681.09648 43946.372 Loop time of 28.6799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.967 hours/ns, 34.868 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.424 | 28.424 | 28.424 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08845 | 0.08845 | 0.08845 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14113 | 0.14113 | 0.14113 | 0.0 | 0.49 Other | | 0.02665 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852519 ave 852519 max 852519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852519 Ave neighs/atom = 213.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927472238901, Press = 2.02495020418367 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 335.98885 -17368.112 0 -17194.436 -681.09648 43946.372 41000 330.43162 -17370.914 0 -17200.11 576.76024 43905.541 Loop time of 31.7225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.812 hours/ns, 31.523 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07618 | 0.07618 | 0.07618 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.49 Other | | 0.03681 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852302 ave 852302 max 852302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852302 Ave neighs/atom = 213.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948278300244, Press = 1.76177413282547 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 330.43162 -17370.914 0 -17200.11 576.76024 43905.541 42000 337.04042 -17367.51 0 -17193.29 -191.79703 43936.628 Loop time of 28.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.075 ns/day, 7.804 hours/ns, 35.593 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.861 | 27.861 | 27.861 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068539 | 0.068539 | 0.068539 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 0.52 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852823 ave 852823 max 852823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852823 Ave neighs/atom = 213.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018159853321, Press = 3.02648009880266 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 337.04042 -17367.51 0 -17193.29 -191.79703 43936.628 43000 339.44617 -17374.431 0 -17198.967 176.95796 43914.883 Loop time of 30.7926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.806 ns/day, 8.553 hours/ns, 32.475 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 | 30.552 | 30.552 | 30.552 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055987 | 0.055987 | 0.055987 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16358 | 0.16358 | 0.16358 | 0.0 | 0.53 Other | | 0.02119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852110 ave 852110 max 852110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852110 Ave neighs/atom = 213.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033957740562, Press = 0.26513944445564 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 339.44617 -17374.431 0 -17198.967 176.95796 43914.883 44000 332.49509 -17375.041 0 -17203.17 -343.98999 43925.52 Loop time of 27.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.636 hours/ns, 36.376 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.279 | 27.279 | 27.279 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058917 | 0.058917 | 0.058917 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.48 Other | | 0.02068 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853313 ave 853313 max 853313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853313 Ave neighs/atom = 213.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023266895786, Press = 3.55872141285429 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 332.49509 -17375.041 0 -17203.17 -343.98999 43925.52 45000 338.23751 -17369.616 0 -17194.778 -238.1203 43934.82 Loop time of 27.0233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.506 hours/ns, 37.005 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.831 | 26.831 | 26.831 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044712 | 0.044712 | 0.044712 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.47 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851812 ave 851812 max 851812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851812 Ave neighs/atom = 212.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981523782857, Press = 1.08233214598943 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 338.23751 -17369.616 0 -17194.778 -238.1203 43934.82 46000 329.15987 -17373.224 0 -17203.078 54.518671 43918.123 Loop time of 26.2739 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.298 hours/ns, 38.061 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.055 | 26.055 | 26.055 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060706 | 0.060706 | 0.060706 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13714 | 0.13714 | 0.13714 | 0.0 | 0.52 Other | | 0.02085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852117 ave 852117 max 852117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852117 Ave neighs/atom = 213.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961730881836, Press = 2.19573957082989 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 329.15987 -17373.224 0 -17203.078 54.518671 43918.123 47000 331.30915 -17368.407 0 -17197.15 -602.11939 43941.837 Loop time of 29.0256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.977 ns/day, 8.063 hours/ns, 34.452 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.788 | 28.788 | 28.788 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043523 | 0.043523 | 0.043523 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17231 | 0.17231 | 0.17231 | 0.0 | 0.59 Other | | 0.02143 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852381 ave 852381 max 852381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852381 Ave neighs/atom = 213.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913772463872, Press = 1.44852668803881 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 331.30915 -17368.407 0 -17197.15 -602.11939 43941.837 48000 335.6417 -17372.4 0 -17198.903 267.33138 43914.88 Loop time of 27.3149 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.587 hours/ns, 36.610 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 | 27.123 | 27.123 | 27.123 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04463 | 0.04463 | 0.04463 | 0.0 | 0.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.46 Other | | 0.02115 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852148 ave 852148 max 852148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852148 Ave neighs/atom = 213.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909503241919, Press = 2.0140332068499 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 335.6417 -17372.4 0 -17198.903 267.33138 43914.88 49000 328.83101 -17366.074 0 -17196.098 -1089.7266 43959.1 Loop time of 25.2355 on 1 procs for 1000 steps with 4000 atoms Performance: 3.424 ns/day, 7.010 hours/ns, 39.627 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.051 | 25.051 | 25.051 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.48 Other | | 0.0208 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853161 ave 853161 max 853161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853161 Ave neighs/atom = 213.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916265558096, Press = 0.559057048296282 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 328.83101 -17366.074 0 -17196.098 -1089.7266 43959.1 50000 331.67798 -17368.889 0 -17197.441 2039.3659 43871.233 Loop time of 26.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.448 hours/ns, 37.295 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.622 | 26.622 | 26.622 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044118 | 0.044118 | 0.044118 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.47 Other | | 0.02101 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850873 ave 850873 max 850873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850873 Ave neighs/atom = 212.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985904580851, Press = 2.40460736491147 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 331.67798 -17368.889 0 -17197.441 2039.3659 43871.233 51000 335.84522 -17370.735 0 -17197.133 -1954.6167 43981.348 Loop time of 22.8276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.807 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 | 22.649 | 22.649 | 22.649 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041637 | 0.041637 | 0.041637 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.51 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854645 ave 854645 max 854645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854645 Ave neighs/atom = 213.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992529309195, Press = 1.55468148829666 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 335.84522 -17370.735 0 -17197.133 -1954.6167 43981.348 52000 337.73279 -17375.569 0 -17200.991 1371.7941 43880.22 Loop time of 22.7567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.943 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.579 | 22.579 | 22.579 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11605 | 0.11605 | 0.11605 | 0.0 | 0.51 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850637 ave 850637 max 850637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850637 Ave neighs/atom = 212.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003011657975, Press = 1.34250950645272 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 337.73279 -17375.569 0 -17200.991 1371.7941 43880.22 53000 333.04711 -17369.555 0 -17197.399 -1120.4969 43955.071 Loop time of 22.8602 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.350 hours/ns, 43.744 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040723 | 0.040723 | 0.040723 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.51 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852624 ave 852624 max 852624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852624 Ave neighs/atom = 213.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014014294422, Press = 1.84609215438897 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 333.04711 -17369.555 0 -17197.399 -1120.4969 43955.071 54000 332.4275 -17372.398 0 -17200.563 833.23636 43895.205 Loop time of 22.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.736 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 | 22.688 | 22.688 | 22.688 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04084 | 0.04084 | 0.04084 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.50 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852195 ave 852195 max 852195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852195 Ave neighs/atom = 213.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035631331096, Press = 1.19555112752909 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 332.4275 -17372.398 0 -17200.563 833.23636 43895.205 55000 334.26734 -17370.651 0 -17197.865 -347.138 43934.833 Loop time of 22.8912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.774 ns/day, 6.359 hours/ns, 43.685 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 | 22.711 | 22.711 | 22.711 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042552 | 0.042552 | 0.042552 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.51 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853068 ave 853068 max 853068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853068 Ave neighs/atom = 213.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077983835293, Press = 1.5639986022657 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 334.26734 -17370.651 0 -17197.865 -347.138 43934.833 56000 337.76212 -17370.511 0 -17195.918 98.958653 43925.508 Loop time of 22.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.774 ns/day, 6.359 hours/ns, 43.683 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.713 | 22.713 | 22.713 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04169 | 0.04169 | 0.04169 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.51 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852253 ave 852253 max 852253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852253 Ave neighs/atom = 213.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084129801371, Press = 0.969586451948419 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 337.76212 -17370.511 0 -17195.918 98.958653 43925.508 57000 329.81004 -17372.373 0 -17201.89 -83.425652 43923.402 Loop time of 22.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.363 hours/ns, 43.656 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.729 | 22.729 | 22.729 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041366 | 0.041366 | 0.041366 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11637 | 0.11637 | 0.11637 | 0.0 | 0.51 Other | | 0.01997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852245 ave 852245 max 852245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852245 Ave neighs/atom = 213.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082997643856, Press = 1.50843079141683 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 329.81004 -17372.373 0 -17201.89 -83.425652 43923.402 58000 336.10381 -17371.587 0 -17197.852 -127.06131 43928.517 Loop time of 22.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.771 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.668 | 22.668 | 22.668 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041502 | 0.041502 | 0.041502 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.51 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852448 ave 852448 max 852448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852448 Ave neighs/atom = 213.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065466041759, Press = 1.42008696623185 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 336.10381 -17371.587 0 -17197.852 -127.06131 43928.517 59000 335.65751 -17369.725 0 -17196.219 -437.03214 43937.467 Loop time of 22.9737 on 1 procs for 1000 steps with 4000 atoms Performance: 3.761 ns/day, 6.382 hours/ns, 43.528 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.793 | 22.793 | 22.793 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04162 | 0.04162 | 0.04162 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11827 | 0.11827 | 0.11827 | 0.0 | 0.51 Other | | 0.02126 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853615 ave 853615 max 853615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853615 Ave neighs/atom = 213.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057735855645, Press = 1.22060560266876 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 335.65751 -17369.725 0 -17196.219 -437.03214 43937.467 60000 332.79448 -17373.937 0 -17201.912 164.62649 43914.146 Loop time of 22.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.771 ns/day, 6.364 hours/ns, 43.648 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.732 | 22.732 | 22.732 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041279 | 0.041279 | 0.041279 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.51 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851741 ave 851741 max 851741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851741 Ave neighs/atom = 212.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018832186924, Press = 0.993302138873277 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 332.79448 -17373.937 0 -17201.912 164.62649 43914.146 61000 339.83238 -17370.007 0 -17194.344 -45.84076 43927.953 Loop time of 22.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.774 ns/day, 6.359 hours/ns, 43.682 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 | 22.715 | 22.715 | 22.715 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040908 | 0.040908 | 0.040908 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11616 | 0.11616 | 0.11616 | 0.0 | 0.51 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852165 ave 852165 max 852165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852165 Ave neighs/atom = 213.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039344399456, Press = 1.52566811160571 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 339.83238 -17370.007 0 -17194.344 -45.84076 43927.953 62000 330.48648 -17369.939 0 -17199.107 8.5419148 43925.43 Loop time of 22.8057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.789 ns/day, 6.335 hours/ns, 43.849 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 | 22.629 | 22.629 | 22.629 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11528 | 0.11528 | 0.11528 | 0.0 | 0.51 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852660 ave 852660 max 852660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852660 Ave neighs/atom = 213.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.058335572968, Press = 0.32898276638863 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 330.48648 -17369.939 0 -17199.107 8.5419148 43925.43 63000 341.32374 -17368.443 0 -17192.009 1221.9182 43901.827 Loop time of 22.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.778 ns/day, 6.352 hours/ns, 43.728 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 | 22.691 | 22.691 | 22.691 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041485 | 0.041485 | 0.041485 | 0.0 | 0.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11557 | 0.11557 | 0.11557 | 0.0 | 0.51 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852288 ave 852288 max 852288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852288 Ave neighs/atom = 213.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.099518356171, Press = 2.20862650473127 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 341.32374 -17368.443 0 -17192.009 1221.9182 43901.827 64000 338.61995 -17372.382 0 -17197.345 -1967.2195 43977.443 Loop time of 23.0105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.392 hours/ns, 43.458 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 | 22.831 | 22.831 | 22.831 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041926 | 0.041926 | 0.041926 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.51 Other | | 0.02072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853798 ave 853798 max 853798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853798 Ave neighs/atom = 213.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098529938547, Press = 0.51545839931683 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 338.61995 -17372.382 0 -17197.345 -1967.2195 43977.443 65000 330.12459 -17370.896 0 -17200.251 1265.698 43891.552 Loop time of 22.9516 on 1 procs for 1000 steps with 4000 atoms Performance: 3.764 ns/day, 6.375 hours/ns, 43.570 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.775 | 22.775 | 22.775 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04084 | 0.04084 | 0.04084 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11517 | 0.11517 | 0.11517 | 0.0 | 0.50 Other | | 0.02074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850632 ave 850632 max 850632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850632 Ave neighs/atom = 212.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077024081524, Press = 1.32902957911604 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 330.12459 -17370.896 0 -17200.251 1265.698 43891.552 66000 334.19811 -17368.112 0 -17195.361 -360.47378 43940.837 Loop time of 22.9039 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.362 hours/ns, 43.661 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 | 22.723 | 22.723 | 22.723 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.51 Other | | 0.02082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853956 ave 853956 max 853956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853956 Ave neighs/atom = 213.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072592537129, Press = 1.14660820477252 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 334.19811 -17368.112 0 -17195.361 -360.47378 43940.837 67000 335.9653 -17371.436 0 -17197.772 -290.41742 43934.196 Loop time of 22.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 3.775 ns/day, 6.357 hours/ns, 43.693 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.709 | 22.709 | 22.709 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041433 | 0.041433 | 0.041433 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11588 | 0.11588 | 0.11588 | 0.0 | 0.51 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852694 ave 852694 max 852694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852694 Ave neighs/atom = 213.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083414088775, Press = 0.6714229553915 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 335.9653 -17371.436 0 -17197.772 -290.41742 43934.196 68000 329.83803 -17370.704 0 -17200.207 1325.3634 43892.166 Loop time of 22.8672 on 1 procs for 1000 steps with 4000 atoms Performance: 3.778 ns/day, 6.352 hours/ns, 43.731 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.688 | 22.688 | 22.688 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042171 | 0.042171 | 0.042171 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11659 | 0.11659 | 0.11659 | 0.0 | 0.51 Other | | 0.0208 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851841 ave 851841 max 851841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851841 Ave neighs/atom = 212.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121490786413, Press = 1.18597233836983 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 329.83803 -17370.704 0 -17200.207 1325.3634 43892.166 69000 332.49575 -17367.219 0 -17195.348 -2416.7011 44000.886 Loop time of 22.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.571 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 | 22.77 | 22.77 | 22.77 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042309 | 0.042309 | 0.042309 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.51 Other | | 0.02109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854132 ave 854132 max 854132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854132 Ave neighs/atom = 213.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134792137158, Press = 1.36725777472364 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 332.49575 -17367.219 0 -17195.348 -2416.7011 44000.886 70000 336.60112 -17370.888 0 -17196.895 1431.4803 43886.841 Loop time of 22.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.320 hours/ns, 43.953 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 | 22.574 | 22.574 | 22.574 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041804 | 0.041804 | 0.041804 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11528 | 0.11528 | 0.11528 | 0.0 | 0.51 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850718 ave 850718 max 850718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850718 Ave neighs/atom = 212.679 Neighbor list builds = 0 Dangerous builds = 0 43924.7689934119 ALL DONE Total wall time: 0:35:14