LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.91556 2.91556 2.91556 Created orthogonal box = (0 0 0) to (29.1556 29.1556 29.1556) 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 = 9.55482 ghost atom cutoff = 9.55482 binsize = 4.77741, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -411.34691 0 -239.1379 7421.7742 24783.747 1000 300.315 -225.96221 0 -70.725991 12794.726 34641.8 Loop time of 24.8564 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.231 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.699 | 23.699 | 23.699 | 0.0 | 95.34 Neigh | 0.73188 | 0.73188 | 0.73188 | 0.0 | 2.94 Comm | 0.12752 | 0.12752 | 0.12752 | 0.0 | 0.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25762 | 0.25762 | 0.25762 | 0.0 | 1.04 Other | | 0.0406 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12048 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.12096e+06 ave 1.12096e+06 max 1.12096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120961 Ave neighs/atom = 280.24 Neighbor list builds = 11 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 300.315 -225.96221 0 -70.725991 12794.726 34641.8 2000 333.55451 -171.17776 0 1.2403433 5817.9074 46025.014 Loop time of 19.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.988 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 93.60 Neigh | 0.78543 | 0.78543 | 0.78543 | 0.0 | 4.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.56 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31824 | 0.31824 | 0.31824 | 0.0 | 1.62 Other | | 0.04153 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10618 ave 10618 max 10618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818144 ave 818144 max 818144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818144 Ave neighs/atom = 204.536 Neighbor list builds = 14 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 333.55451 -171.17776 0 1.2403433 5817.9074 46025.014 3000 329.84482 -138.44505 0 32.055468 3820.6786 56904.092 Loop time of 13.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 6.491 ns/day, 3.697 hours/ns, 75.133 timesteps/s 59.7% CPU use with 1 MPI tasks x no OpenMP threa MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 94.30 Neigh | 0.42153 | 0.42153 | 0.42153 | 0.0 | 3.47 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.87 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14617 | 0.14617 | 0.14617 | 0.0 | 1.20 Other | | 0.01775 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9904 ave 9904 max 9904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714785 ave 714785 max 714785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714785 Ave neighs/atom = 178.696 Neighbor list builds = 12 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 253.27951 -158.19798 0 -27.274937 2249.6544 52528.566 4000 253.49515 -134.66783 0 -3.6333209 1772.0586 61656.681 Loop time of 11.1209 on 1 procs for 1000 steps with 4000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.921 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 94.21 Neigh | 0.33862 | 0.33862 | 0.33862 | 0.0 | 3.04 Comm | 0.050928 | 0.050928 | 0.050928 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.2236 | 0.2236 | 0.2236 | 0.0 | 2.01 Other | | 0.03088 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 605368 ave 605368 max 605368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605368 Ave neighs/atom = 151.342 Neighbor list builds = 11 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 253.49515 -134.66783 0 -3.6333209 1772.0586 61656.681 5000 254.63722 -116.16819 0 15.456667 1432.4954 71702.188 Loop time of 12.2692 on 1 procs for 1000 steps with 4000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.505 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 93.97 Neigh | 0.40936 | 0.40936 | 0.40936 | 0.0 | 3.34 Comm | 0.077541 | 0.077541 | 0.077541 | 0.0 | 0.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23514 | 0.23514 | 0.23514 | 0.0 | 1.92 Other | | 0.01753 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8778 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 518808 ave 518808 max 518808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518808 Ave neighs/atom = 129.702 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 254.850532606281, Press = 1391.29694825988 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 254.63722 -116.16819 0 15.456667 1432.4954 71702.188 6000 255.66399 -102.32058 0 29.835033 1319.7291 83279.306 Loop time of 9.54641 on 1 procs for 1000 steps with 4000 atoms Performance: 9.051 ns/day, 2.652 hours/ns, 104.751 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 | 8.7862 | 8.7862 | 8.7862 | 0.0 | 92.04 Neigh | 0.37062 | 0.37062 | 0.37062 | 0.0 | 3.88 Comm | 0.070685 | 0.070685 | 0.070685 | 0.0 | 0.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28342 | 0.28342 | 0.28342 | 0.0 | 2.97 Other | | 0.03549 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8322 ave 8322 max 8322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 440876 ave 440876 max 440876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440876 Ave neighs/atom = 110.219 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.41326008551, Press = 1306.36371040525 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 255.66399 -102.32058 0 29.835033 1319.7291 83279.306 7000 254.59777 -89.766218 0 41.838252 938.45391 96432.047 Loop time of 8.41071 on 1 procs for 1000 steps with 4000 atoms Performance: 10.273 ns/day, 2.336 hours/ns, 118.896 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8005 | 7.8005 | 7.8005 | 0.0 | 92.74 Neigh | 0.32666 | 0.32666 | 0.32666 | 0.0 | 3.88 Comm | 0.064666 | 0.064666 | 0.064666 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20249 | 0.20249 | 0.20249 | 0.0 | 2.41 Other | | 0.01641 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7873 ave 7873 max 7873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 378764 ave 378764 max 378764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378764 Ave neighs/atom = 94.691 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.333644833061, Press = 1204.81727059107 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 254.59777 -89.766218 0 41.838252 938.45391 96432.047 8000 251.31371 -77.376451 0 52.530448 852.94473 111645.36 Loop time of 7.654 on 1 procs for 1000 steps with 4000 atoms Performance: 11.288 ns/day, 2.126 hours/ns, 130.651 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.037 | 7.037 | 7.037 | 0.0 | 91.94 Neigh | 0.29991 | 0.29991 | 0.29991 | 0.0 | 3.92 Comm | 0.058374 | 0.058374 | 0.058374 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21216 | 0.21216 | 0.21216 | 0.0 | 2.77 Other | | 0.04655 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325592 ave 325592 max 325592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325592 Ave neighs/atom = 81.398 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.163925847824, Press = 1124.00242743086 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.31371 -77.376451 0 52.530448 852.94473 111645.36 9000 251.8081 -68.128516 0 62.033941 812.42954 129471.33 Loop time of 5.01608 on 1 procs for 1000 steps with 4000 atoms Performance: 17.225 ns/day, 1.393 hours/ns, 199.359 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5102 | 4.5102 | 4.5102 | 0.0 | 89.91 Neigh | 0.25303 | 0.25303 | 0.25303 | 0.0 | 5.04 Comm | 0.044187 | 0.044187 | 0.044187 | 0.0 | 0.88 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17466 | 0.17466 | 0.17466 | 0.0 | 3.48 Other | | 0.03401 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6929 ave 6929 max 6929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278481 ave 278481 max 278481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278481 Ave neighs/atom = 69.6202 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.124316926414, Press = 1056.21238035255 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 251.8081 -68.128516 0 62.033941 812.42954 129471.33 10000 253.0341 -59.275346 0 71.520843 690.33062 150526.78 Loop time of 5.4065 on 1 procs for 1000 steps with 4000 atoms Performance: 15.981 ns/day, 1.502 hours/ns, 184.963 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8568 | 4.8568 | 4.8568 | 0.0 | 89.83 Neigh | 0.26535 | 0.26535 | 0.26535 | 0.0 | 4.91 Comm | 0.038992 | 0.038992 | 0.038992 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21937 | 0.21937 | 0.21937 | 0.0 | 4.06 Other | | 0.02598 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6396 ave 6396 max 6396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237002 ave 237002 max 237002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237002 Ave neighs/atom = 59.2505 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.111478432113, Press = 996.683298654672 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 253.0341 -59.275346 0 71.520843 690.33062 150526.78 11000 257.6111 -49.9784 0 83.183696 617.10059 174939.75 Loop time of 4.74396 on 1 procs for 1000 steps with 4000 atoms Performance: 18.213 ns/day, 1.318 hours/ns, 210.794 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 | 4.2588 | 4.2588 | 4.2588 | 0.0 | 89.77 Neigh | 0.22272 | 0.22272 | 0.22272 | 0.0 | 4.69 Comm | 0.025859 | 0.025859 | 0.025859 | 0.0 | 0.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20954 | 0.20954 | 0.20954 | 0.0 | 4.42 Other | | 0.02703 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202902 ave 202902 max 202902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202902 Ave neighs/atom = 50.7255 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.12686519374, Press = 940.254785403498 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 257.6111 -49.9784 0 83.183696 617.10059 174939.75 12000 250.92795 -43.582087 0 86.125409 550.04285 203810 Loop time of 3.99108 on 1 procs for 1000 steps with 4000 atoms Performance: 21.648 ns/day, 1.109 hours/ns, 250.559 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5372 | 3.5372 | 3.5372 | 0.0 | 88.63 Neigh | 0.23928 | 0.23928 | 0.23928 | 0.0 | 6.00 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17372 | 0.17372 | 0.17372 | 0.0 | 4.35 Other | | 0.01505 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5499 ave 5499 max 5499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171809 ave 171809 max 171809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171809 Ave neighs/atom = 42.9522 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 252.971974404284, Press = 889.320210637015 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 250.92795 -43.582087 0 86.125409 550.04285 203810 13000 258.78951 -39.0692 0 94.702029 496.25447 238065.15 Loop time of 4.03287 on 1 procs for 1000 steps with 4000 atoms Performance: 21.424 ns/day, 1.120 hours/ns, 247.962 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5578 | 3.5578 | 3.5578 | 0.0 | 88.22 Neigh | 0.21558 | 0.21558 | 0.21558 | 0.0 | 5.35 Comm | 0.059304 | 0.059304 | 0.059304 | 0.0 | 1.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18632 | 0.18632 | 0.18632 | 0.0 | 4.62 Other | | 0.01382 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146701 ave 146701 max 146701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146701 Ave neighs/atom = 36.6752 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.931546277896, Press = 843.030240027283 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 258.78951 -39.0692 0 94.702029 496.25447 238065.15 14000 255.51856 -33.550112 0 98.530325 425.00177 278205.35 Loop time of 2.42516 on 1 procs for 1000 steps with 4000 atoms Performance: 35.627 ns/day, 0.674 hours/ns, 412.344 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0598 | 2.0598 | 2.0598 | 0.0 | 84.93 Neigh | 0.17831 | 0.17831 | 0.17831 | 0.0 | 7.35 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15671 | 0.15671 | 0.15671 | 0.0 | 6.46 Other | | 0.01174 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4657 ave 4657 max 4657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123518 ave 123518 max 123518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123518 Ave neighs/atom = 30.8795 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 252.96364962097, Press = 799.502050985094 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 255.51856 -33.550112 0 98.530325 425.00177 278205.35 15000 244.85605 -28.353205 0 98.215659 365.59912 326114.32 Loop time of 2.89953 on 1 procs for 1000 steps with 4000 atoms Performance: 29.798 ns/day, 0.805 hours/ns, 344.884 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4486 | 2.4486 | 2.4486 | 0.0 | 84.45 Neigh | 0.1753 | 0.1753 | 0.1753 | 0.0 | 6.05 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 1.16 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 7.93 Other | | 0.01209 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105354 ave 105354 max 105354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105354 Ave neighs/atom = 26.3385 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.890151362192, Press = 759.582802959543 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 244.85605 -28.353205 0 98.215659 365.59912 326114.32 16000 250.53514 -24.365448 0 105.139 315.23574 382676.68 Loop time of 1.97498 on 1 procs for 1000 steps with 4000 atoms Performance: 43.747 ns/day, 0.549 hours/ns, 506.335 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 81.98 Neigh | 0.16108 | 0.16108 | 0.16108 | 0.0 | 8.16 Comm | 0.016939 | 0.016939 | 0.016939 | 0.0 | 0.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16618 | 0.16618 | 0.16618 | 0.0 | 8.41 Other | | 0.01159 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4094 ave 4094 max 4094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88510 ave 88510 max 88510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88510 Ave neighs/atom = 22.1275 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.77113601207, Press = 722.245093522223 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 250.53514 -24.365448 0 105.139 315.23574 382676.68 17000 253.65212 -20.589147 0 110.5265 289.41052 449606.71 Loop time of 1.84121 on 1 procs for 1000 steps with 4000 atoms Performance: 46.926 ns/day, 0.511 hours/ns, 543.121 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 79.68 Neigh | 0.14277 | 0.14277 | 0.14277 | 0.0 | 7.75 Comm | 0.016253 | 0.016253 | 0.016253 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18741 | 0.18741 | 0.18741 | 0.0 | 10.18 Other | | 0.02767 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3851 ave 3851 max 3851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74655 ave 74655 max 74655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74655 Ave neighs/atom = 18.6638 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.721313209713, Press = 687.465171133304 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 253.65212 -20.589147 0 110.5265 289.41052 449606.71 18000 250.88782 -17.013297 0 112.67346 242.76957 528716.02 Loop time of 2.15475 on 1 procs for 1000 steps with 4000 atoms Performance: 40.098 ns/day, 0.599 hours/ns, 464.092 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6997 | 1.6997 | 1.6997 | 0.0 | 78.88 Neigh | 0.16138 | 0.16138 | 0.16138 | 0.0 | 7.49 Comm | 0.043183 | 0.043183 | 0.043183 | 0.0 | 2.00 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21417 | 0.21417 | 0.21417 | 0.0 | 9.94 Other | | 0.03631 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3554 ave 3554 max 3554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63414 ave 63414 max 63414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63414 Ave neighs/atom = 15.8535 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.7593404685, Press = 654.764961581756 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 250.88782 -17.013297 0 112.67346 242.76957 528716.02 19000 251.96472 -15.251536 0 114.99188 208.15885 622094.89 Loop time of 1.21743 on 1 procs for 1000 steps with 4000 atoms Performance: 70.969 ns/day, 0.338 hours/ns, 821.402 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93353 | 0.93353 | 0.93353 | 0.0 | 76.68 Neigh | 0.094256 | 0.094256 | 0.094256 | 0.0 | 7.74 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 1.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16462 | 0.16462 | 0.16462 | 0.0 | 13.52 Other | | 0.01073 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53955 ave 53955 max 53955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53955 Ave neighs/atom = 13.4887 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.772460843556, Press = 624.190379925004 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 251.96472 -15.251536 0 114.99188 208.15885 622094.89 20000 253.72713 -13.074934 0 118.07949 178.01897 732086.64 Loop time of 1.73575 on 1 procs for 1000 steps with 4000 atoms Performance: 49.777 ns/day, 0.482 hours/ns, 576.120 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 74.68 Neigh | 0.16563 | 0.16563 | 0.16563 | 0.0 | 9.54 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 0.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 13.40 Other | | 0.02725 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44945 ave 44945 max 44945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44945 Ave neighs/atom = 11.2363 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.786477130022, Press = 595.551756962779 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.72713 -13.074934 0 118.07949 178.01897 732086.64 21000 253.05287 -10.992956 0 119.81294 151.53098 861880.06 Loop time of 1.05999 on 1 procs for 1000 steps with 4000 atoms Performance: 81.510 ns/day, 0.294 hours/ns, 943.404 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75492 | 0.75492 | 0.75492 | 0.0 | 71.22 Neigh | 0.11013 | 0.11013 | 0.11013 | 0.0 | 10.39 Comm | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 15.08 Other | | 0.02242 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2939 ave 2939 max 2939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38188 ave 38188 max 38188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38188 Ave neighs/atom = 9.547 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.795377839301, Press = 568.800765760951 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 253.05287 -10.992956 0 119.81294 151.53098 861880.06 22000 253.1251 -9.8296192 0 121.01361 135.10596 1015363.2 Loop time of 1.39004 on 1 procs for 1000 steps with 4000 atoms Performance: 62.156 ns/day, 0.386 hours/ns, 719.402 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92899 | 0.92899 | 0.92899 | 0.0 | 66.83 Neigh | 0.19795 | 0.19795 | 0.19795 | 0.0 | 14.24 Comm | 0.012349 | 0.012349 | 0.012349 | 0.0 | 0.89 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24044 | 0.24044 | 0.24044 | 0.0 | 17.30 Other | | 0.0103 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2739 ave 2739 max 2739 min: 1 0 0 0 0 0 0 0 0 0 Neighs: 24492 ave 24492 max 24492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24492 Ave neighs/atom = 6.123 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 332.844326108392, Press = 708.180213935614 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.31 | 12.31 | 12.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 332.3118 -6.3934249 0 165.38231 135.58578 1321105.2 23000 333.00208 -5.0470247 0 167.08552 118.55548 1554471.7 Loop time of 1.18707 on 1 procs for 1000 steps with 4000 atoms Performance: 72.784 ns/day, 0.330 hours/ns, 842.410 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85097 | 0.85097 | 0.85097 | 0.0 | 71.69 Neigh | 0.12141 | 0.12141 | 0.12141 | 0.0 | 10.23 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 1.03 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.19159 | 0.19159 | 0.19159 | 0.0 | 16.14 Other | | 0.01086 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2401 ave 2401 max 2401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20708 ave 20708 max 20708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20708 Ave neighs/atom = 5.177 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 332.7747524652, Press = 676.032764402272 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 333.00208 -5.0470247 0 167.08552 118.55548 1554471.7 24000 331.99714 -4.2641008 0 167.34898 99.878987 1829922.4 Loop time of 1.12061 on 1 procs for 1000 steps with 4000 atoms Performance: 77.101 ns/day, 0.311 hours/ns, 892.368 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7392 | 0.7392 | 0.7392 | 0.0 | 65.96 Neigh | 0.084043 | 0.084043 | 0.084043 | 0.0 | 7.50 Comm | 0.040078 | 0.040078 | 0.040078 | 0.0 | 3.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 21.99 Other | | 0.01087 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17499 ave 17499 max 17499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17499 Ave neighs/atom = 4.37475 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 332.815218211862, Press = 646.308586084005 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.34 | 12.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 331.99714 -4.2641008 0 167.34898 99.878987 1829922.4 25000 335.35836 -4.1375001 0 169.21303 85.883483 2151492 Loop time of 1.03994 on 1 procs for 1000 steps with 4000 atoms Performance: 83.081 ns/day, 0.289 hours/ns, 961.590 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61149 | 0.61149 | 0.61149 | 0.0 | 58.80 Neigh | 0.089506 | 0.089506 | 0.089506 | 0.0 | 8.61 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 2.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28917 | 0.28917 | 0.28917 | 0.0 | 27.81 Other | | 0.02304 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2050 ave 2050 max 2050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 3.67125 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 332.746663278485, Press = 618.6994957585 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.36 | 12.36 | 12.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 335.35836 -4.1375001 0 169.21303 85.883483 2151492 26000 337.12451 -3.3811287 0 170.88235 72.57143 2530443.6 Loop time of 0.970484 on 1 procs for 1000 steps with 4000 atoms Performance: 89.028 ns/day, 0.270 hours/ns, 1030.414 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62029 | 0.62029 | 0.62029 | 0.0 | 63.92 Neigh | 0.043186 | 0.043186 | 0.043186 | 0.0 | 4.45 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 1.11 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 29.40 Other | | 0.0109 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1918 ave 1918 max 1918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12398 ave 12398 max 12398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12398 Ave neighs/atom = 3.0995 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 332.759896961712, Press = 593.086544029491 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.38 | 12.38 | 12.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 337.12451 -3.3811287 0 170.88235 72.57143 2530443.6 27000 326.69546 -3.0237519 0 165.84883 59.428493 2972375.9 Loop time of 0.915964 on 1 procs for 1000 steps with 4000 atoms Performance: 94.327 ns/day, 0.254 hours/ns, 1091.746 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58563 | 0.58563 | 0.58563 | 0.0 | 63.94 Neigh | 0.084296 | 0.084296 | 0.084296 | 0.0 | 9.20 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18047 | 0.18047 | 0.18047 | 0.0 | 19.70 Other | | 0.04308 | | | 4.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10590 Ave neighs/atom = 2.6475 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 332.692795811208, Press = 569.238263040588 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 326.69546 -3.0237519 0 165.84883 59.428493 2972375.9 28000 332.30687 -2.5051823 0 169.268 52.155275 3491286.9 Loop time of 0.886274 on 1 procs for 1000 steps with 4000 atoms Performance: 97.487 ns/day, 0.246 hours/ns, 1128.319 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48722 | 0.48722 | 0.48722 | 0.0 | 54.97 Neigh | 0.1237 | 0.1237 | 0.1237 | 0.0 | 13.96 Comm | 0.041561 | 0.041561 | 0.041561 | 0.0 | 4.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 25.20 Other | | 0.01047 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1659 ave 1659 max 1659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8975 ave 8975 max 8975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8975 Ave neighs/atom = 2.24375 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 332.670875713186, Press = 547.042081587432 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.42 | 12.42 | 12.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 332.30687 -2.5051823 0 169.268 52.155275 3491286.9 29000 332.53611 -2.0602362 0 169.83144 44.471717 4102019.3 Loop time of 0.832638 on 1 procs for 1000 steps with 4000 atoms Performance: 103.767 ns/day, 0.231 hours/ns, 1201.002 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49984 | 0.49984 | 0.49984 | 0.0 | 60.03 Neigh | 0.049574 | 0.049574 | 0.049574 | 0.0 | 5.95 Comm | 0.0089562 | 0.0089562 | 0.0089562 | 0.0 | 1.08 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26377 | 0.26377 | 0.26377 | 0.0 | 31.68 Other | | 0.01047 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1587 ave 1587 max 1587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7682 Ave neighs/atom = 1.9205 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 332.696942142485, Press = 526.349587446486 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 332.53611 -2.0602362 0 169.83144 44.471717 4102019.3 30000 333.70925 -1.8818001 0 170.61629 37.840905 4816119.3 Loop time of 0.830912 on 1 procs for 1000 steps with 4000 atoms Performance: 103.982 ns/day, 0.231 hours/ns, 1203.497 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46637 | 0.46637 | 0.46637 | 0.0 | 56.13 Neigh | 0.062232 | 0.062232 | 0.062232 | 0.0 | 7.49 Comm | 0.052973 | 0.052973 | 0.052973 | 0.0 | 6.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22217 | 0.22217 | 0.22217 | 0.0 | 26.74 Other | | 0.02714 | | | 3.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6502 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6502 Ave neighs/atom = 1.6255 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.660496661553, Press = 507.013662342515 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 3ss Volume 30000 249.78683 -2.7474 0 126.37024 36.233142 3753387.7 31000 252.13992 -2.2664261 0 128.06755 31.049371 4415134.6 Loop time of 0.786703 on 1 procs for 1000 steps with 4000 atoms Performance: 109.825 ns/day, 0.219 hours/ns, 1271.128 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45598 | 0.45598 | 0.45598 | 0.0 | 57.96 Neigh | 0.054435 | 0.054435 | 0.054435 | 0.0 | 6.92 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 2.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23349 | 0.23349 | 0.23349 | 0.0 | 29.68 Other | | 0.02179 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1560 ave 1560 max 1560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7077 Ave neighs/atom = 1.76925 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.75928977894, Press = 380.319541475898 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.47 | 12.47 | 12.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 252.13992 -2.2664261 0 128.06755 31.049371 4415134.6 32000 252.05414 -1.9334992 0 128.35614 26.44632 5193463.5 Loop time of 0.77302 on 1 procs for 1000 steps with 4000 atoms Performance: 111.769 ns/day, 0.215 hours/ns, 1293.628 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 | 0.44294 | 0.44294 | 0.44294 | 0.0 | 57.30 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 13.85 Comm | 0.0085557 | 0.0085557 | 0.0085557 | 0.0 | 1.11 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 24.29 Other | | 0.02669 | | | 3.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1444 ave 1444 max 1444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6047 Ave neighs/atom = 1.51175 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.773865948381, Press = 367.350325805904 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.51 | 12.51 | 12.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 252.05414 -1.9334992 0 128.35614 26.44632 5193463.5 33000 256.49134 -1.6594075 0 130.92387 22.979848 6107928.3 Loop time of 0.738112 on 1 procs for 1000 steps with 4000 atoms Performance: 117.055 ns/day, 0.205 hours/ns, 1354.808 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44269 | 0.44269 | 0.44269 | 0.0 | 59.98 Neigh | 0.036256 | 0.036256 | 0.036256 | 0.0 | 4.91 Comm | 0.008095 | 0.008095 | 0.008095 | 0.0 | 1.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1965 | 0.1965 | 0.1965 | 0.0 | 26.62 Other | | 0.05456 | | | 7.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5113 ave 5113 max 5113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5113 Ave neighs/atom = 1.27825 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.790556341076, Press = 355.152587911136 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 256.49134 -1.6594075 0 130.92387 22.979848 6107928.3 34000 251.35541 -1.3576136 0 128.57084 19.047066 7179433.3 Loop time of 0.761681 on 1 procs for 1000 steps with 4000 atoms Performance: 113.433 ns/day, 0.212 hours/ns, 1312.885 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38067 | 0.38067 | 0.38067 | 0.0 | 49.98 Neigh | 0.050018 | 0.050018 | 0.050018 | 0.0 | 6.57 Comm | 0.0082035 | 0.0082035 | 0.0082035 | 0.0 | 1.08 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.31219 | 0.31219 | 0.31219 | 0.0 | 40.99 Other | | 0.01058 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1241 ave 1241 max 1241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4306 ave 4306 max 4306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4306 Ave neighs/atom = 1.0765 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.774165312287, Press = 343.665301102123 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.35541 -1.3576136 0 128.57084 19.047066 7179433.3 35000 246.72432 -1.1639838 0 126.37061 16.078002 8435855.7 Loop time of 0.665482 on 1 procs for 1000 steps with 4000 atoms Performance: 129.831 ns/day, 0.185 hours/ns, 1502.670 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28761 | 0.28761 | 0.28761 | 0.0 | 43.22 Neigh | 0.086696 | 0.086696 | 0.086696 | 0.0 | 13.03 Comm | 0.0070004 | 0.0070004 | 0.0070004 | 0.0 | 1.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.27462 | 0.27462 | 0.27462 | 0.0 | 41.27 Other | | 0.009518 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3589 Ave neighs/atom = 0.89725 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.757780180618, Press = 332.838618352672 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 246.72432 -1.1639838 0 126.37061 16.078002 8435855.7 36000 252.76156 -1.0184462 0 129.63687 14.043518 9904412.5 Loop time of 0.702396 on 1 procs for 1000 steps with 4000 atoms Performance: 123.008 ns/day, 0.195 hours/ns, 1423.698 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37239 | 0.37239 | 0.37239 | 0.0 | 53.02 Neigh | 0.048875 | 0.048875 | 0.048875 | 0.0 | 6.96 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.18 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24771 | 0.24771 | 0.24771 | 0.0 | 35.27 Other | | 0.01106 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3117 Ave neighs/atom = 0.77925 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.723231223635, Press = 322.622527624671 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.76156 -1.0184462 0 129.63687 14.043518 9904412.5 37000 253.86408 -0.80543717 0 130.41978 11.957647 11633655 Loop time of 0.644272 on 1 procs for 1000 steps with 4000 atoms Performance: 134.105 ns/day, 0.179 hours/ns, 1552.140 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 | 0.2729 | 0.2729 | 0.2729 | 0.0 | 42.36 Neigh | 0.060309 | 0.060309 | 0.060309 | 0.0 | 9.36 Comm | 0.0072117 | 0.0072117 | 0.0072117 | 0.0 | 1.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25314 | 0.25314 | 0.25314 | 0.0 | 39.29 Other | | 0.05069 | | | 7.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606 Ave neighs/atom = 0.6515 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.722027371951, Press = 312.975209092528 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.8 | 12.8 | 12.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 253.86408 -0.80543717 0 130.41978 11.957647 11633655 38000 254.09426 -0.57992531 0 130.76427 10.205074 13661127 Loop time of 0.643944 on 1 procs for 1000 steps with 4000 atoms Performance: 134.173 ns/day, 0.179 hours/ns, 1552.930 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 | 0.26953 | 0.26953 | 0.26953 | 0.0 | 41.86 Neigh | 0.099252 | 0.099252 | 0.099252 | 0.0 | 15.41 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 9.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19136 | 0.19136 | 0.19136 | 0.0 | 29.72 Other | | 0.02464 | | | 3.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2273 ave 2273 max 2273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2273 Ave neighs/atom = 0.56825 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.735713758376, Press = 303.853251175638 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 254.09426 -0.57992531 0 130.76427 10.205074 13661127 39000 257.45247 -0.69230121 0 132.38779 8.7905977 16036725 Loop time of 0.643865 on 1 procs for 1000 steps with 4000 atoms Performance: 134.190 ns/day, 0.179 hours/ns, 1553.121 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25999 | 0.25999 | 0.25999 | 0.0 | 40.38 Neigh | 0.095437 | 0.095437 | 0.095437 | 0.0 | 14.82 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24453 | 0.24453 | 0.24453 | 0.0 | 37.98 Other | | 0.02229 | | | 3.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1933 ave 1933 max 1933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1933 Ave neighs/atom = 0.48325 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.736572923271, Press = 295.218361249651 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 257.45247 -0.69230121 0 132.38779 8.7905977 16036725 40000 253.77021 -0.50101014 0 130.67569 7.4136109 18820589 Loop time of 0.604316 on 1 procs for 1000 steps with 4000 atoms Performance: 142.972 ns/day, 0.168 hours/ns, 1654.763 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25111 | 0.25111 | 0.25111 | 0.0 | 41.55 Neigh | 0.074694 | 0.074694 | 0.074694 | 0.0 | 12.36 Comm | 0.030594 | 0.030594 | 0.030594 | 0.0 | 5.06 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23841 | 0.23841 | 0.23841 | 0.0 | 39.45 Other | | 0.009496 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1573 ave 1573 max 1573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1573 Ave neighs/atom = 0.39325 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.746429130921, Press = 287.036054502161 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 253.77021 -0.50101014 0 130.67569 7.4136109 18820589 41000 250.34696 -0.4284292 0 128.97875 6.2393099 22063219 Loop time of 0.469278 on 1 procs for 1000 steps with 4000 atoms Performance: 184.113 ns/day, 0.130 hours/ns, 2130.933 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 | 0.1683 | 0.1683 | 0.1683 | 0.0 | 35.86 Neigh | 0.072668 | 0.072668 | 0.072668 | 0.0 | 15.49 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 4.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19816 | 0.19816 | 0.19816 | 0.0 | 42.23 Other | | 0.008979 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1340 Ave neighs/atom = 0.335 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.707176366471, Press = 279.273161821685 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.23 | 13.23 | 13.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 250.34696 -0.4284292 0 128.97875 6.2393099 22063219 42000 253.16747 -0.3173176 0 130.54781 5.3987848 25877462 Loop time of 0.515223 on 1 procs for 1000 steps with 4000 atoms Performance: 167.694 ns/day, 0.143 hours/ns, 1940.907 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 | 0.24565 | 0.24565 | 0.24565 | 0.0 | 47.68 Neigh | 0.071632 | 0.071632 | 0.071632 | 0.0 | 13.90 Comm | 0.0055008 | 0.0055008 | 0.0055008 | 0.0 | 1.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.18269 | 0.18269 | 0.18269 | 0.0 | 35.46 Other | | 0.009718 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140 Ave neighs/atom = 0.285 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.705650207011, Press = 271.902925993524 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 253.16747 -0.3173176 0 130.54781 5.3987848 25877462 43000 251.66281 -0.28031314 0 129.80704 4.5777325 30352102 Loop time of 0.546335 on 1 procs for 1000 steps with 4000 atoms Performance: 158.145 ns/day, 0.152 hours/ns, 1830.379 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2002 | 0.2002 | 0.2002 | 0.0 | 36.64 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 20.61 Comm | 0.0046055 | 0.0046055 | 0.0046055 | 0.0 | 0.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20827 | 0.20827 | 0.20827 | 0.0 | 38.12 Other | | 0.02063 | | | 3.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962 Ave neighs/atom = 0.2405 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.724136086609, Press = 264.897336833777 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 251.66281 -0.28031314 0 129.80704 4.5777325 30352102 44000 256.87335 -0.25353976 0 132.5272 3.9879369 35580164 Loop time of 0.267074 on 1 procs for 1000 steps with 4000 atoms Performance: 323.506 ns/day, 0.074 hours/ns, 3744.282 timesteps/s 100.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11404 | 0.11404 | 0.11404 | 0.0 | 42.70 Neigh | 0.040916 | 0.040916 | 0.040916 | 0.0 | 15.32 Comm | 0.0044527 | 0.0044527 | 0.0044527 | 0.0 | 1.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.099346 | 0.099346 | 0.099346 | 0.0 | 37.20 Other | | 0.0083 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855 Ave neighs/atom = 0.21375 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.73241995884, Press = 258.231151434901 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.77 | 13.77 | 13.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 256.87335 -0.25353976 0 132.5272 3.9879369 35580164 45000 249.79497 -0.22514778 0 128.8967 3.2979453 41700589 Loop time of 0.387395 on 1 procs for 1000 steps with 4000 atoms Performance: 223.028 ns/day, 0.108 hours/ns, 2581.344 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13999 | 0.13999 | 0.13999 | 0.0 | 36.14 Neigh | 0.079028 | 0.079028 | 0.079028 | 0.0 | 20.40 Comm | 0.004741 | 0.004741 | 0.004741 | 0.0 | 1.22 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15446 | 0.15446 | 0.15446 | 0.0 | 39.87 Other | | 0.009157 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730 ave 730 max 730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730 Ave neighs/atom = 0.1825 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.738256474677, Press = 251.881893956383 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.04 | 14.04 | 14.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 249.79497 -0.22514778 0 128.8967 3.2979453 41700589 46000 254.302 -0.19490644 0 131.25668 2.8700225 48847418 Loop time of 0.354445 on 1 procs for 1000 steps with 4000 atoms Performance: 243.761 ns/day, 0.098 hours/ns, 2821.312 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12712 | 0.12712 | 0.12712 | 0.0 | 35.87 Neigh | 0.084828 | 0.084828 | 0.084828 | 0.0 | 23.93 Comm | 0.0056942 | 0.0056942 | 0.0056942 | 0.0 | 1.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 36.19 Other | | 0.0085 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593 ave 593 max 593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593 Ave neighs/atom = 0.14825 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.746443674371, Press = 245.828623504736 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.302 -0.19490644 0 131.25668 2.8700225 48847418 47000 254.92173 -0.19727774 0 131.57465 2.4534573 57207591 Loop time of 0.272089 on 1 procs for 1000 steps with 4000 atoms Performance: 317.543 ns/day, 0.076 hours/ns, 3675.268 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 | 0.10501 | 0.10501 | 0.10501 | 0.0 | 38.59 Neigh | 0.056901 | 0.056901 | 0.056901 | 0.0 | 20.91 Comm | 0.0048499 | 0.0048499 | 0.0048499 | 0.0 | 1.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.097132 | 0.097132 | 0.097132 | 0.0 | 35.70 Other | | 0.008178 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549 ave 549 max 549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549 Ave neighs/atom = 0.13725 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.752159823361, Press = 240.052170874643 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.65 | 14.65 | 14.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 254.92173 -0.19727774 0 131.57465 2.4534573 57207591 48000 252.90647 -0.13710961 0 130.59311 2.0806249 66986168 Loop time of 0.552356 on 1 procs for 1000 steps with 4000 atoms Performance: 156.421 ns/day, 0.153 hours/ns, 1810.427 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20684 | 0.20684 | 0.20684 | 0.0 | 37.45 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 19.95 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21232 | 0.21232 | 0.21232 | 0.0 | 38.44 Other | | 0.009181 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 531 ave 531 max 531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 489 ave 489 max 489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489 Ave neighs/atom = 0.12225 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.754423175283, Press = 234.534838342763 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.1 | 15.1 | 15.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.90647 -0.13710961 0 130.59311 2.0806249 66986168 49000 256.58892 -0.12271856 0 132.511 1.8044276 78427248 Loop time of 0.676495 on 1 procs for 1000 steps with 4000 atoms Performance: 127.717 ns/day, 0.188 hours/ns, 1478.208 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22058 | 0.22058 | 0.22058 | 0.0 | 32.61 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 32.82 Comm | 0.0050044 | 0.0050044 | 0.0050044 | 0.0 | 0.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21941 | 0.21941 | 0.21941 | 0.0 | 32.43 Other | | 0.009478 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 501 ave 501 max 501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 393 ave 393 max 393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393 Ave neighs/atom = 0.09825 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.772291869537, Press = 229.260365166815 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 256.58892 -0.12271856 0 132.511 1.8044276 78427248 50000 251.99207 -0.092734207 0 130.16482 1.5127739 91846900 Loop time of 0.58219 on 1 procs for 1000 steps with 4000 atoms Performance: 148.405 ns/day, 0.162 hours/ns, 1717.653 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21077 | 0.21077 | 0.21077 | 0.0 | 36.20 Neigh | 0.12666 | 0.12666 | 0.12666 | 0.0 | 21.76 Comm | 0.0045609 | 0.0045609 | 0.0045609 | 0.0 | 0.78 Outp2.3842e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 30.83 Other | | 0.03584 | | | 5.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 461 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 0.067 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 332.782697381368, Press = 287.252908771391 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.9 | 16.9 | 16.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 326.35663 -0.12227781 0 168.57516 1.589517 1.132483e+08 51000 332.09959 -0.063522402 0 171.60252 1.3865428 1.3216993e+08 Loop time of 0.69925 on 1 procs for 1000 steps with 4000 atoms Performance: 123.561 ns/day, 0.194 hours/ns, 1430.104 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22256 | 0.22256 | 0.22256 | 0.0 | 31.83 Neigh | 0.18989 | 0.18989 | 0.18989 | 0.0 | 27.16 Comm | 0.0044105 | 0.0044105 | 0.0044105 | 0.0 | 0.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26361 | 0.26361 | 0.26361 | 0.0 | 37.70 Other | | 0.01877 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211 ave 211 max 211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211 Ave neighs/atom = 0.05275 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 332.739604468603, Press = 281.054230763601 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 332.09959 -0.063522402 0 171.60252 1.3865428 1.3216993e+08 52000 333.69462 -0.046289223 0 172.44424 1.193113 1.5434965e+08 Loop time of 0.697364 on 1 procs for 1000 steps with 4000 atoms Performance: 123.895 ns/day, 0.194 hours/ns, 1433.972 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25168 | 0.25168 | 0.25168 | 0.0 | 36.09 Neigh | 0.17731 | 0.17731 | 0.17731 | 0.0 | 25.43 Comm | 0.0044649 | 0.0044649 | 0.0044649 | 0.0 | 0.64 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.2264 | 0.2264 | 0.2264 | 0.0 | 32.47 Other | | 0.03749 | | | 5.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170 ave 170 max 170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170 Ave neighs/atom = 0.0425 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 332.734740582392, Press = 275.114367947238 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.5 | 18.5 | 18.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 333.69462 -0.046289223 0 172.44424 1.193113 1.5434965e+08 53000 333.34583 -0.036759152 0 172.27348 1.020593 1.8024157e+08 Loop time of 0.736941 on 1 procs for 1000 steps with 4000 atoms Performance: 117.241 ns/day, 0.205 hours/ns, 1356.961 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21406 | 0.21406 | 0.21406 | 0.0 | 29.05 Neigh | 0.28007 | 0.28007 | 0.28007 | 0.0 | 38.00 Comm | 0.0044775 | 0.0044775 | 0.0044775 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 31.26 Other | | 0.007946 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144 Ave neighs/atom = 0.036 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 332.74607368184, Press = 269.417686453967 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 333.34583 -0.036759152 0 172.27348 1.020593 1.8024157e+08 54000 335.98331 -0.027679067 0 173.6459 0.88166199 2.1031385e+08 Loop time of 0.396473 on 1 procs for 1000 steps with 4000 atoms Performance: 217.921 ns/day, 0.110 hours/ns, 2522.239 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 | 0.10679 | 0.10679 | 0.10679 | 0.0 | 26.93 Neigh | 0.16518 | 0.16518 | 0.16518 | 0.0 | 41.66 Comm | 0.0044611 | 0.0044611 | 0.0044611 | 0.0 | 1.13 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11168 | 0.11168 | 0.11168 | 0.0 | 28.17 Other | | 0.008352 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 378 ave 378 max 378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133 ave 133 max 133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133 Ave neighs/atom = 0.03325 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 332.722184452841, Press = 263.949720371846 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.61 | 20.61 | 20.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 335.98331 -0.027679067 0 173.6459 0.88166199 2.1031385e+08 55000 337.54969 -0.034335313 0 174.44892 0.75945222 2.4545265e+08 Loop time of 0.559657 on 1 procs for 1000 steps with 4000 atoms Performance: 154.380 ns/day, 0.155 hours/ns, 1786.808 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14213 | 0.14213 | 0.14213 | 0.0 | 25.40 Neigh | 0.27818 | 0.27818 | 0.27818 | 0.0 | 49.70 Comm | 0.0041428 | 0.0041428 | 0.0041428 | 0.0 | 0.74 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12707 | 0.12707 | 0.12707 | 0.0 | 22.71 Other | | 0.008118 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 358 ave 358 max 358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129 Ave neighs/atom = 0.03225 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 332.721867045095, Press = 258.697410925955 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.25 | 22.25 | 22.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 337.54969 -0.034335313 0 174.44892 0.75945222 2.4545265e+08 56000 324.98567 -0.071090755 0 167.91768 0.62598746 2.8637332e+08 Loop time of 0.475334 on 1 procs for 1000 steps with 4000 atoms Performance: 181.767 ns/day, 0.132 hours/ns, 2103.784 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 | 0.1058 | 0.1058 | 0.1058 | 0.0 | 22.26 Neigh | 0.2464 | 0.2464 | 0.2464 | 0.0 | 51.84 Comm | 0.0044284 | 0.0044284 | 0.0044284 | 0.0 | 0.93 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.11008 | 0.11008 | 0.11008 | 0.0 | 23.16 Other | | 0.008581 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 355 ave 355 max 355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125 Ave neighs/atom = 0.03125 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 332.711293279224, Press = 253.648384024445 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.38 | 23.38 | 23.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 324.98567 -0.071090755 0 167.91768 0.62598746 2.8637332e+08 57000 333.60142 -0.039092669 0 172.40326 0.55145737 3.3386709e+08 Loop time of 0.900923 on 1 procs for 1000 steps with 4000 atoms Performance: 95.902 ns/day, 0.250 hours/ns, 1109.973 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21214 | 0.21214 | 0.21214 | 0.0 | 23.55 Neigh | 0.44786 | 0.44786 | 0.44786 | 0.0 | 49.71 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 2.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20775 | 0.20775 | 0.20775 | 0.0 | 23.06 Other | | 0.008408 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110 ave 110 max 110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110 Ave neighs/atom = 0.0275 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 332.684574373225, Press = 248.791250318591 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.36 | 25.36 | 25.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 333.60142 -0.039092669 0 172.40326 0.55145737 3.3386709e+08 58000 333.5518 -0.01548553 0 172.40122 0.47277928 3.8942885e+08 Loop time of 0.561468 on 1 procs for 1000 steps with 4000 atoms Performance: 153.882 ns/day, 0.156 hours/ns, 1781.045 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10306 | 0.10306 | 0.10306 | 0.0 | 18.36 Neigh | 0.33552 | 0.33552 | 0.33552 | 0.0 | 59.76 Comm | 0.0044482 | 0.0044482 | 0.0044482 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10969 | 0.10969 | 0.10969 | 0.0 | 19.54 Other | | 0.008728 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 302 ave 302 max 302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82 Ave neighs/atom = 0.0205 Neighbor list builds = 64 Dangerous builds = 0 flag: Temp = 332.683575630467, Press = 244.115511776905 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.27 | 27.27 | 27.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 333.5518 -0.01548553 0 172.40122 0.47277928 3.8942885e+08 59000 338.39012 -0.029065562 0 174.88862 0.41120209 4.5422897e+08 Loop time of 0.936163 on 1 procs for 1000 steps with 4000 atoms Performance: 92.292 ns/day, 0.260 hours/ns, 1068.190 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18857 | 0.18857 | 0.18857 | 0.0 | 20.14 Neigh | 0.59764 | 0.59764 | 0.59764 | 0.0 | 63.84 Comm | 0.0040085 | 0.0040085 | 0.0040085 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 14.77 Other | | 0.007614 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 285 ave 285 max 285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65 ave 65 max 65 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65 Ave neighs/atom = 0.01625 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 332.69863091939, Press = 239.611306477069 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.68 | 29.68 | 29.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 338.39012 -0.029065562 0 174.88862 0.41120209 4.5422897e+08 60000 334.58924 -0.036162013 0 172.9168 0.34868573 5.2967535e+08 Loop time of 1.00923 on 1 procs for 1000 steps with 4000 atoms Performance: 85.609 ns/day, 0.280 hours/ns, 990.851 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17865 | 0.17865 | 0.17865 | 0.0 | 17.70 Neigh | 0.65759 | 0.65759 | 0.65759 | 0.0 | 65.16 Comm | 0.010618 | 0.010618 | 0.010618 | 0.0 | 1.05 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13885 | 0.13885 | 0.13885 | 0.0 | 13.76 Other | | 0.0235 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 0.016 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 332.706028784916, Press = 235.269450933229 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.67 | 32.67 | 32.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 334.58924 -0.036162013 0 172.9168 0.34868573 5.2967535e+08 61000 329.06609 -0.02490601 0 170.07308 0.29405601 6.1762449e+08 Loop time of 0.932284 on 1 procs for 1000 steps with 4000 atoms Performance: 92.676 ns/day, 0.259 hours/ns, 1072.635 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11045 | 0.11045 | 0.11045 | 0.0 | 11.85 Neigh | 0.63612 | 0.63612 | 0.63612 | 0.0 | 68.23 Comm | 0.0044596 | 0.0044596 | 0.0044596 | 0.0 | 0.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1736 | 0.1736 | 0.1736 | 0.0 | 18.62 Other | | 0.007631 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 0.016 Neighbor list builds = 74 Dangerous builds = 0 flag: Temp = 332.718234241372, Press = 231.081439856925 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 35.99 | 35.99 | 35.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 329.06609 -0.02490601 0 170.07308 0.29405601 6.1762449e+08 62000 322.16794 -0.01469146 0 166.51756 0.24712833 7.1959509e+08 Loop time of 0.831565 on 1 procs for 1000 steps with 4000 atoms Performance: 103.900 ns/day, 0.231 hours/ns, 1202.552 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10347 | 0.10347 | 0.10347 | 0.0 | 12.44 Neigh | 0.60382 | 0.60382 | 0.60382 | 0.0 | 72.61 Comm | 0.0045564 | 0.0045564 | 0.0045564 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11205 | 0.11205 | 0.11205 | 0.0 | 13.47 Other | | 0.007649 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 254 ave 254 max 254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47 Ave neighs/atom = 0.01175 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 332.692809022575, Press = 227.039286649906 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 40.51 | 40.51 | 40.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 322.16794 -0.01469146 0 166.51756 0.24712833 7.1959509e+08 63000 332.08355 -0.0006973761 0 171.65705 0.21871536 8.3829458e+08 Loop time of 1.26487 on 1 procs for 1000 steps with 4000 atoms Performance: 68.307 ns/day, 0.351 hours/ns, 790.596 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11535 | 0.11535 | 0.11535 | 0.0 | 9.12 Neigh | 0.97051 | 0.97051 | 0.97051 | 0.0 | 76.73 Comm | 0.0043833 | 0.0043833 | 0.0043833 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 13.19 Other | | 0.007741 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 248 ave 248 max 248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34 ave 34 max 34 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34 Ave neighs/atom = 0.0085 Neighbor list builds = 81 Dangerous builds = 0 flag: Temp = 332.681121009046, Press = 223.135618387566 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.14 | 44.14 | 44.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 332.08355 -0.0006973761 0 171.65705 0.21871536 8.3829458e+08 64000 334.94952 -0.0028797875 0 173.13632 0.18938193 9.7646031e+08 Loop time of 1.38972 on 1 procs for 1000 steps with 4000 atoms Performance: 62.171 ns/day, 0.386 hours/ns, 719.568 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 | 0.11249 | 0.11249 | 0.11249 | 0.0 | 8.09 Neigh | 1.121 | 1.121 | 1.121 | 0.0 | 80.66 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 1.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 8.99 Other | | 0.006913 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23 ave 23 max 23 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23 Ave neighs/atom = 0.00575 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 332.666681423016, Press = 219.363486462549 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 49.09 | 49.09 | 49.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 334.94952 -0.0028797875 0 173.13632 0.18938193 9.7646031e+08 65000 334.41639 -0.00044847878 0 172.86317 0.16230622 1.1375837e+09 Loop time of 1.99268 on 1 procs for 1000 steps with 4000 atoms Performance: 43.359 ns/day, 0.554 hours/ns, 501.838 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15762 | 0.15762 | 0.15762 | 0.0 | 7.91 Neigh | 1.7002 | 1.7002 | 1.7002 | 0.0 | 85.32 Comm | 0.0045621 | 0.0045621 | 0.0045621 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 6.15 Other | | 0.007622 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 221 ave 221 max 221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 332.666521926373, Press = 215.716412885331 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 55.1 | 55.1 | 55.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 334.41639 -0.00044847878 0 172.86317 0.16230622 1.1375837e+09 66000 336.38358 0.0036437293 0 173.88412 0.1403418 1.3255142e+09 Loop time of 2.25766 on 1 procs for 1000 steps with 4000 atoms Performance: 38.270 ns/day, 0.627 hours/ns, 442.936 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16935 | 0.16935 | 0.16935 | 0.0 | 7.50 Neigh | 1.8545 | 1.8545 | 1.8545 | 0.0 | 82.14 Comm | 0.04824 | 0.04824 | 0.04824 | 0.0 | 2.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 6.80 Other | | 0.03216 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 207 ave 207 max 207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22 ave 22 max 22 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22 Ave neighs/atom = 0.0055 Neighbor list builds = 91 Dangerous builds = 5 flag: Temp = 332.688063573426, Press = 212.188325063763 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 62.37 | 62.37 | 62.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 336.38358 0.0036437293 0 173.88412 0.1403418 1.3255142e+09 67000 340.1733 -0.0052873302 0 175.83414 0.1216612 1.5436345e+09 Loop time of 2.47816 on 1 procs for 1000 steps with 4000 atoms Performance: 34.865 ns/day, 0.688 hours/ns, 403.525 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16696 | 0.16696 | 0.16696 | 0.0 | 6.74 Neigh | 2.0987 | 2.0987 | 2.0987 | 0.0 | 84.69 Comm | 0.0062089 | 0.0062089 | 0.0062089 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19924 | 0.19924 | 0.19924 | 0.0 | 8.04 Other | | 0.00706 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 0.005 Neighbor list builds = 97 Dangerous builds = 72 flag: Temp = 332.689691378009, Press = 208.77351351015 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 70.41 | 70.41 | 70.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 340.1733 -0.0052873302 0 175.83414 0.1216612 1.5436345e+09 68000 332.5874 -0.01190247 0 171.90629 0.10211633 1.7984338e+09 Loop time of 3.36693 on 1 procs for 1000 steps with 4000 atoms Performance: 25.661 ns/day, 0.935 hours/ns, 297.007 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20168 | 0.20168 | 0.20168 | 0.0 | 5.99 Neigh | 2.8818 | 2.8818 | 2.8818 | 0.0 | 85.59 Comm | 0.07102 | 0.07102 | 0.07102 | 0.0 | 2.11 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20594 | 0.20594 | 0.20594 | 0.0 | 6.12 Other | | 0.00648 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 181 ave 181 max 181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.71371182795, Press = 205.466655833108 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 80.83 | 80.83 | 80.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 332.5874 -0.01190247 0 171.90629 0.10211633 1.7984338e+09 69000 327.12696 -9.1607621e-05 0 169.09554 0.086222183 2.0947457e+09 Loop time of 2.89688 on 1 procs for 1000 steps with 4000 atoms Performance: 29.825 ns/day, 0.805 hours/ns, 345.199 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18549 | 0.18549 | 0.18549 | 0.0 | 6.40 Neigh | 2.4775 | 2.4775 | 2.4775 | 0.0 | 85.52 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 1.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1892 | 0.1892 | 0.1892 | 0.0 | 6.53 Other | | 0.006098 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 170 ave 170 max 170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.736307506588, Press = 202.262731675854 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 91.56 | 91.56 | 91.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 327.12696 -9.1607621e-05 0 169.09554 0.086222183 2.0947457e+08 2.0382732e+09 70000 312.71294 -0.00047903543 0 161.64438 0.072744519 2.3734287e+09 Loop time of 4.68042 on 1 procs for 1000 steps with 4000 atoms Performance: 18.460 ns/day, 1.300 hours/ns, 213.656 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21132 | 0.21132 | 0.21132 | 0.0 | 4.51 Neigh | 4.1274 | 4.1274 | 4.1274 | 0.0 | 88.18 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 2.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23299 | 0.23299 | 0.23299 | 0.0 | 4.98 Other | | 0.006833 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 183 ave 183 max 183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 0.00325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.93124757231, Press = 188.1961414889 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 100.5 | 100.5 | 100.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 312.71294 -0.00047903543 0 161.64438 0.072744519 2.3734287e+09 71000 318.37398 -0.00056761816 0 164.57055 0.063612912 2.7632659e+09 Loop time of 5.26471 on 1 procs for 1000 steps with 4000 atoms Performance: 16.411 ns/day, 1.462 hours/ns, 189.944 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24836 | 0.24836 | 0.24836 | 0.0 | 4.72 Neigh | 4.6793 | 4.6793 | 4.6793 | 0.0 | 88.88 Comm | 0.093404 | 0.093404 | 0.093404 | 0.0 | 1.77 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22725 | 0.22725 | 0.22725 | 0.0 | 4.32 Other | | 0.0164 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 183 ave 183 max 183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.934574636386, Press = 185.350020590009 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 114.2 | 114.2 | 114.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 318.37398 -0.00056761816 0 164.57055 0.063612912 2.7632659e+09 72000 317.17778 -0.00064265525 0 163.95214 0.054455611 3.2158049e+09 Loop time of 5.69228 on 1 procs for 1000 steps with 4000 atoms Performance: 15.178 ns/day, 1.581 hours/ns, 175.676 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28147 | 0.28147 | 0.28147 | 0.0 | 4.94 Neigh | 5.041 | 5.041 | 5.041 | 0.0 | 88.56 Comm | 0.1353 | 0.1353 | 0.1353 | 0.0 | 2.38 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.22769 | 0.22769 | 0.22769 | 0.0 | 4.00 Other | | 0.006819 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.923525631648, Press = 182.588587347101 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 132.6 | 132.6 | 132.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 317.17778 -0.00064265525 0 163.95214 0.054455611 3.2158049e+09 73000 308.71951 -0.0005600555 0 159.58005 0.045542022 3.7426694e+09 Loop time of 6.23013 on 1 procs for 1000 steps with 4000 atoms Performance: 13.868 ns/day, 1.731 hours/ns, 160.510 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18845 | 0.18845 | 0.18845 | 0.0 | 3.02 Neigh | 5.6566 | 5.6566 | 5.6566 | 0.0 | 90.79 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 1.99 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25451 | 0.25451 | 0.25451 | 0.0 | 4.09 Other | | 0.006584 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.918793049187, Press = 179.908134985146 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 151.8 | 151.8 | 151.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 308.71951 -0.0005600555 0 159.58005 0.045542022 3.7426694e+09 74000 312.38105 -0.012251019 0 161.46105 0.039638146 4.3514748e+09 Loop time of 5.80324 on 1 procs for 1000 steps with 4000 atoms Performance: 14.888 ns/day, 1.612 hours/ns, 172.318 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15621 | 0.15621 | 0.15621 | 0.0 | 2.69 Neigh | 5.3708 | 5.3708 | 5.3708 | 0.0 | 92.55 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 1.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 2.90 Other | | 0.006573 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 146 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.889143265118, Press = 177.305159875091 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 174.4 | 174.4 | 174.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 312.38105 -0.012251019 0 161.46105 0.039638146 4.3514748e+09 75000 313.49608 -0.00015833887 0 162.04951 0.034193416 5.0620112e+09 Loop time of 7.48482 on 1 procs for 1000 steps with 4000 atoms Performance: 11.543 ns/day, 2.079 hours/ns, 133.604 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10288 | 0.10288 | 0.10288 | 0.0 | 1.37 Neigh | 7.0273 | 7.0273 | 7.0273 | 0.0 | 93.89 Comm | 0.15462 | 0.15462 | 0.15462 | 0.0 | 2.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19275 | 0.19275 | 0.19275 | 0.0 | 2.58 Other | | 0.007272 | | | 0.10 Nlocal: 4000 ave 4000 max 4001 0 0 0 0 0 0 0 0 0 Nghost: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.746105718763, Press = 184.955586921468 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 203.9 | 203.9 | 203.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 333.87258 -3.2209859e-05 0 172.58248 0.03545051 5.1998759e+09 76000 334.52615 -0.00012786598 0 172.92023 0.030541499 6.0474699e+09 Loop time of 9.08623 on 1 procs for 1000 steps with 4000 atoms Performance: 9.509 ns/day, 2.524 hours/ns, 110.057 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20559 | 0.20559 | 0.20559 | 0.0 | 2.26 Neigh | 8.4206 | 8.4206 | 8.4206 | 0.0 | 92.67 Comm | 0.20405 | 0.20405 | 0.20405 | 0.0 | 2.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24927 | 0.24927 | 0.24927 | 0.0 | 2.74 Other | | 0.006684 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 118 ave 118 max 118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.740385841304, Press = 182.354703001192 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 235 | 235 | 235 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 334.52615 -0.00012786598 0 172.92023 0.030541499 6.0474699e+09 77000 338.23488 -1.6430298e-05 0 174.83742 0.026549225 7.0339841e+09 Loop time of 10.9755 on 1 procs for 1000 steps with 4000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.112 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24193 | 0.24193 | 0.24193 | 0.0 | 2.20 Neigh | 10.258 | 10.258 | 10.258 | 0.0 | 93.46 Comm | 0.24037 | 0.24037 | 0.24037 | 0.0 | 2.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22891 | 0.22891 | 0.22891 | 0.0 | 2.09 Other | | 0.00666 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 110 ave 110 max 110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.749437607271, Press = 179.82590321859 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 273.2 | 273.2 | 273.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 338.23488 -1.6430298e-05 0 174.83742 0.026549225 7.0339841e+09 78000 330.99468 -0.0053453185 0 171.08955 0.022338766 8.1801373e+09 Loop time of 11.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.177 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13215 | 0.13215 | 0.13215 | 0.0 | 1.18 Neigh | 10.586 | 10.586 | 10.586 | 0.0 | 94.40 Comm | 0.3 0.0 | 94.13 Comm | 0.27221 | 0.27221 | 0.27221 | 0.0 | 2.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20326 | 0.20326 | 0.20326 | 0.0 | 1.84 Other | | 0.007183 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.881165296961, Press = 167.604727386263 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 307.1 | 307.1 | 307.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 304.75345 -0.00010678953 0 157.5304 0.021116876 7.9680658e+09 79000 312.82081 -0.00023008103 0 161.70039 0.018649147 9.2612533e+09 Loop time of 12.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.520 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2013 | 0.2013 | 0.2013 | 0.0 | 1.62 Neigh | 11.724 | 11.724 | 11.724 | 0.0 | 94.40 Comm | 0.28593 | 0.28593 | 0.28593 | 0.0 | 2.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 1.51 Other | | 0.02022 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 118 ave 118 max 118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.86762095982, Press = 165.343125882522 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 350.7 | 350.7 | 350.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 312.82081 -0.00023008103 0 161.70039 0.018649147 9.2612533e+09 80000 312.33813 -0.0027608899 0 161.44835 0.016012538 1.0769058e+10 Loop time of 15.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 5.432 ns/day, 4.418 hours/ns, 62.876 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18492 | 0.18492 | 0.18492 | 0.0 | 1.16 Neigh | 15.007 | 15.007 | 15.007 | 0.0 | 94.36 Comm | 0.4216 | 0.4216 | 0.4216 | 0.0 | 2.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 1.77 Other | | 0.008413 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 107 ave 107 max 107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.869858155023, Press = 163.141716960566 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 408.3 | 408.3 | 408.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 312.33813 -0.0027608899 0 161.44835 0.016012538 1.0769058e+10 81000 312.60156 -0.00010614755 0 161.58718 0.013790147 1.2515734e+10 Loop time of 15.1549 on 1 procs for 1000 steps with 4000 atoms Performance: 5.701 ns/day, 4.210 hours/ns, 65.985 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18559 | 0.18559 | 0.18559 | 0.0 | 1.22 Neigh | 14.304 | 14.304 | 14.304 | 0.0 | 94.38 Comm | 0.53541 | 0.53541 | 0.53541 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.81 Other | | 0.008064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.855114328432, Press = 160.9981311191 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 469.3 | 469.3 | 469.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 312.60156 -0.00010614755 0 161.58718 0.013790147 1.2515734e+10 82000 317.47921 -6.4998184e-06 0 164.10859 0.012049208 1.4547614e+10 Loop time of 16.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.036 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.75 Neigh | 16.183 | 16.183 | 16.183 | 0.0 | 95.54 Comm | 0.46687 | 0.46687 | 0.46687 | 0.0 | 2.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.90 Other | | 0.00822 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.85408762081, Press = 158.910124294549 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 536.3 | 536.3 | 536.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 317.47921 -6.4998184e-06 0 164.10859 0.012049208 1.4547614e+10 83000 300.42123 -1.9076078e-05 0 155.29112 0.0098109897 1.690646e+10 Loop time of 23.4101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.691 ns/day, 6.503 hours/ns, 42.717 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19896 | 0.19896 | 0.19896 | 0.0 | 0.85 Neigh | 22.349 | 22.349 | 22.349 | 0.0 | 95.47 Comm | 0.57933 | 0.57933 | 0.57933 | 0.0 | 2.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27294 | 0.27294 | 0.27294 | 0.0 | 1.17 Other | | 0.009391 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.845648140824, Press = 156.875564418095 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 623 | 623 | 623 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 300.42123 -1.9076078e-05 0 44601e+10 84000 330.10035 -0.00024388886 0 170.63237 0.0090510483 2.0136329e+10 Loop time of 31.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22093 | 0.22093 | 0.22093 | 0.0 | 0.70 Neigh | 30.18 | 30.18 | 30.18 | 0.0 | 95.78 Comm | 0.82298 | 0.82298 | 0.82298 | 0.0 | 2.61 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.88 Other | | 0.00712 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.701052946208, Press = 163.913532867671 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 741.2 | 741.2 | 741.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 330.10035 -0.00024388886 0 170.63237 0.0090510483 2.0136329e+10 85000 333.74245 -0.00023578982 0 172.51501 0.0078775634 2.3391212e+10 Loop time of 34.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.536 hours/ns, 29.131 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.55 Neigh | 33.105 | 33.105 | 33.105 | 0.0 | 96.44 Comm | 0.81978 | 0.81978 | 0.81978 | 0.0 | 2.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2066 | 0.2066 | 0.2066 | 0.0 | 0.60 Other | | 0.006868 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.696010131794, Press = 161.867277254407 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 861.2 | 861.2 | 861.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 333.74245 -0.00023578982 0 172.51501 0.0078775634 2.3391212e+10 86000 331.99385 -6.8072056e-05 0 171.61131 0.0067445972 2.717744e+10 Loop time of 38.4234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.673 hours/ns, 26.026 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26644 | 0.26644 | 0.26644 | 0.0 | 0.69 Neigh | 36.99 | 36.99 | 36.99 | 0.0 | 96.27 Comm | 0.85952 | 0.85952 | 0.85952 | 0.0 | 2.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.26904 | 0.26904 | 0.26904 | 0.0 | 0.70 Other | | 0.03817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.701938861787, Press = 159.871469889868 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 998.2 | 998.2 | 998.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 331.99385 -6.8072056e-05 0 171.61131 0.0067445972 2.717744e+10 87000 333.96421 -8.116961e-06 0 172.62987 0.0058427039 3.1558841e+10 Loop time of 45.9166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.779 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24279 | 0.24279 | 0.24279 | 0.0 | 0.53 Neigh | 44.31 | 44.31 | 44.31 | 0.0 | 96.50 Comm | 1.1038 | 1.1038 | 1.1038 | 0.0 | 2.40 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.00 Modify | 0.23621 | 0.23621 | 0.23621 | 0.0 | 0.51 Other | | 0.02265 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.691955809559, Press = 157.924268800075 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1154 | 1154 | 1154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 333.96421 -8.116961e-06 0 172.62987 0.0058427039 3.1558841e+10 88000 337.87745 0 0 174.65268 0.0050900084 3.6650158e+10 Loop time of 54.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.249 hours/ns, 18.216 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23787 | 0.23787 | 0.23787 | 0.0 | 0.43 Neigh | 53.158 | 53.158 | 53.158 | 0.0 | 96.83 Comm | 1.2217 | 1.2217 | 1.2217 | 0.0 | 2.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2738 | 0.2738 | 0.2738 | 0.0 | 0.50 Other | | 0.006328 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.691741546623, Press = 156.023921444614 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1326 | 1326 | 1326 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 337.87745 0 0 174.65268 0.0050900084 3.6650158e+10 89000 320.39215 0 0 165.61433 0.0041569375 4.2554307e+10 Loop time of 57.9482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.097 hours/ns, 17.257 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.28 Neigh | 56.19 | 56.19 | 56.19 | 0.0 | 96.97 Comm | 1.3172 | 1.3172 | 1.3172 | 0.0 | 2.27 Output | 0.014357 | 0.014357 | 0.014357 | 0.0 | 0.02 Modify | 0.25399 | 0.25399 | 0.25399 | 0.0 | 0.44 Other | | 0.008514 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.683687235302, Press = 154.168757629638 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1546 | 1546 | 1546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 320.39215 0 0 165.61433 0.0041569375 4.2554307e+10 90000 328.89917 0 0 170.0117 0.0036767955 4.9388796e+10 Loop time of 57.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.051 hours/ns, 17.306 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23444 | 0.23444 | 0.23444 | 0.0 | 0.41 Neigh | 56.485 | 56.485 | 56.485 | 0.0 | 97.75 Comm | 0.81539 | 0.81539 | 0.81539 | 0.0 | 1.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24373 | 0.24373 | 0.24373 | 0.0 | 0.42 Other | | 0.00575 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.67124092833, Press = 152.357185815927 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1788 | 1788 | 1788 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 328.89917 0 0 170.0117 0.0036767955 4.9388796e+10 91000 333.26048 0 0 172.26611 0.0032088276 5.7341965e+10 Loop time of 60.662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.851 hours/ns, 16.485 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 | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.20 Neigh | 59.134 | 59.134 | 59.134 | 0.0 | 97.48 Comm | 1.1259 | 1.1259 | 1.1259 | 0.0 | 1.86 Output | 0.0061219 | 0.0061219 | 0.0061219 | 0.0 | 0.01 Modify | 0.25772 | 0.25772 | 0.25772 | 0.0 | 0.42 Other | | 0.01801 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.675987787765, Press = 150.587688392428 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2077 | 2077 | 2077 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 333.26048 0 0 172.26611 0.0032088276 5.7341965e+10 92000 332.28546 0 0 171.76211 0.0027565739 6.655441e+10 Loop time of 66.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.370 hours/ns, 15.121 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.18 Neigh | 64.299 | 64.299 | 64.299 | 0.0 | 97.23 Comm | 1.5046 | 1.5046 | 1.5046 | 0.0 | 2.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19168 | 0.19168 | 0.19168 | 0.0 | 0.29 Other | | 0.01759 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.667740822314, Press = 148.858816752047 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2405 | 2405 | 2405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 332.28546 0 0 171.76211 0.0027565739 6.655441e+10 93000 334.58514 0 0 172.95085 0.0023918073 7.723526e+10 Loop time of 75.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.886 hours/ns, 13.300 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.18 Neigh | 73.351 | 73.351 | 73.351 | 0.0 | 97.56 Comm | 1.5522 | 1.5522 | 1.5522 | 0.0 | 2.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14554 | 0.14554 | 0.14554 | 0.0 | 0.19 Other | | 0.005541 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.660664634649, Press = 147.169188394617 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2775 | 2775 | 2775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 334.58514 0 0 172.95085 0.0023918073 7.723526e+10 94000 334.36701 0 0 172.83809 0.0020589834 8.9661444e+10 Loop time of 76.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.160 hours/ns, 13.127 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.21 Neigh | 74.769 | 74.769 | 74.769 | 0.0 | 98.15 Comm | 1.0713 | 1.0713 | 1.0713 | 0.0 | 1.41 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.22 Other | | 0.006311 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.670882234619, Press = 145.51748273751 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3221 | 3221 | 3221 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 334.36701 0 0 172.83809 0.0020589834 8.9661444e+10 95000 325.62556 0 0 168.31954 0.0017281691 1.0403211e+11 Loop time of 73.8547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.515 hours/ns, 13.540 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 | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.15 Neigh | 72.401 | 72.401 | 72.401 | 0.0 | 98.03 Comm | 1.1908 | 1.1908 | 1.1908 | 0.0 | 1.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.19 Other | | 0.004953 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 38 ave 38 max 38 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.662457029045, Press = 143.90243740575 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3736 | 3736 | 3736 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 325.62556 0 0 168.31954 0.0017281691 1.0403211e+11 96000 332.05879 -6.6772011e-05 0 171.64488 0.0015198469 1.2062843e+11 Loop time of 76.5399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.261 hours/ns, 13.065 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.16 Neigh | 74.39 | 74.39 | 74.39 | 0.0 | 97.19 Comm | 1.9095 | 1.9095 | 1.9095 | 0.0 | 2.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11378 | 0.11378 | 0.11378 | 0.0 | 0.15 Other | | 0.005007 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.643672051315, Press = 142.322845689694 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4328 | 4328 | 4328 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 332.05879 -6.6772011e-05 0 171.64488 0.0015198469 1.2062843e+11 97000 333.09471 0 0 172.18043 0.0013138912 1.3997274e+11 Loop time of 85.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.807 hours/ns, 11.668 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10181 | 0.10181 | 0.10181 | 0.0 | 0.12 Neigh | 83.797 | 83.797 | 83.797 | 0.0 | 97.77 Comm | 1.6749 | 1.6749 | 1.6749 | 0.0 | 1.95 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.15 Other | | 0.00488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.646236000262, Press = 140.777553284514 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5007 | 5007 | 5007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 333.09471 0 0 172.18043 0.0013138912 1.3997274e+11 98000 337.09305 0 0 174.24721 0.0011460851 1.6239329e+11 Loop time of 125.60