LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.13877 6.13877 6.13877 Created orthogonal box = (0 0 0) to (61.3877 61.3877 61.3877) 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 = 25.3 ghost atom cutoff = 25.3 binsize = 12.65, bins = 5 5 5 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) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -681.54101 0 -540.34668 651.91678 231336.14 1000 257.66906 -504.07754 0 -370.88549 488.6723 284412.39 Loop time of 686.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.695 hours/ns, 1.457 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 683.5 | 683.5 | 683.5 | 0.0 | 99.56 Neigh | 2.4065 | 2.4065 | 2.4065 | 0.0 | 0.35 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.44107 | 0.44107 | 0.44107 | 0.0 | 0.06 Other | | 0.02062 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.64881e+06 ave 2.64881e+06 max 2.64881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2648814 Ave neighs/atom = 662.203 Neighbor list builds = 10 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) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 257.66906 -504.07754 0 -370.88549 488.6723 284412.39 2000 270.39057 -414.34707 0 -274.57912 165.5848 336026.03 Loop time of 565.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.001 hours/ns, 1.769 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 562.48 | 562.48 | 562.48 | 0.0 | 99.52 Neigh | 1.8897 | 1.8897 | 1.8897 | 0.0 | 0.33 Comm | 0.19101 | 0.19101 | 0.19101 | 0.0 | 0.03 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.52728 | 0.52728 | 0.52728 | 0.0 | 0.09 Other | | 0.1156 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16984 ave 16984 max 16984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.21916e+06 ave 2.21916e+06 max 2.21916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2219163 Ave neighs/atom = 554.791 Neighbor list builds = 10 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) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 270.39057 -414.34707 0 -274.57912 165.5848 336026.03 3000 273.06982 -371.91153 0 -230.75865 70.337754 371809.94 Loop time of 495.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.554 hours/ns, 2.019 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.22 | 493.22 | 493.22 | 0.0 | 99.60 Neigh | 1.4393 | 1.4393 | 1.4393 | 0.0 | 0.29 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24915 | 0.24915 | 0.24915 | 0.0 | 0.05 Other | | 0.09843 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16046 ave 16046 max 16046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98917e+06 ave 1.98917e+06 max 1.98917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989169 Ave neighs/atom = 497.292 Neighbor list builds = 8 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) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 273.06982 -371.91153 0 -230.75865 70.337754 371809.94 4000 270.72253 -353.87124 0 -213.9317 37.375508 389894.67 Loop time of 454.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.340 hours/ns, 2.199 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.96 | 452.96 | 452.96 | 0.0 | 99.59 Neigh | 1.0481 | 1.0481 | 1.0481 | 0.0 | 0.23 Comm | 0.17622 | 0.17622 | 0.17622 | 0.0 | 0.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.57682 | 0.57682 | 0.57682 | 0.0 | 0.13 Other | | 0.06341 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.88535e+06 ave 1.88535e+06 max 1.88535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1885346 Ave neighs/atom = 471.337 Neighbor list builds = 6 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) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.72253 -353.87124 0 -213.9317 37.375508 389894.67 5000 271.74402 -339.73435 0 -199.26679 36.032061 403024.93 Loop time of 437.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.486 hours/ns, 2.286 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.62 | 435.62 | 435.62 | 0.0 | 99.60 Neigh | 0.96213 | 0.96213 | 0.96213 | 0.0 | 0.22 Comm | 0.31035 | 0.31035 | 0.31035 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38041 | 0.38041 | 0.38041 | 0.0 | 0.09 Other | | 0.07885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.82011e+06 ave 1.82011e+06 max 1.82011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1820107 Ave neighs/atom = 455.027 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 268.655408255194, Press = 30.3135835084342 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 271.74402 -339.73435 0 -199.26679 36.032061 403024.93 6000 273.56879 -332.93068 0 -191.51988 32.108779 412062.91 Loop time of 411.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.201 hours/ns, 2.432 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.03 | 409.03 | 409.03 | 0.0 | 99.49 Neigh | 0.98854 | 0.98854 | 0.98854 | 0.0 | 0.24 Comm | 0.5503 | 0.5503 | 0.5503 | 0.0 | 0.13 Output | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.00 Modify | 0.47872 | 0.47872 | 0.47872 | 0.0 | 0.12 Other | | 0.07693 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15235 ave 15235 max 15235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.77837e+06 ave 1.77837e+06 max 1.77837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1778369 Ave neighs/atom = 444.592 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.019917493197, Press = 12.1666666247561 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 273.56879 -332.93068 0 -191.51988 32.108779 412062.91 7000 269.42659 -321.50558 0 -182.23592 -15.358492 429074.53 Loop time of 304.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.514 hours/ns, 3.287 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.42 | 302.42 | 302.42 | 0.0 | 99.40 Neigh | 0.73896 | 0.73896 | 0.73896 | 0.0 | 0.24 Comm | 0.48691 | 0.48691 | 0.48691 | 0.0 | 0.16 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.45762 | 0.45762 | 0.45762 | 0.0 | 0.15 Other | | 0.149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14869 ave 14869 max 14869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70254e+06 ave 1.70254e+06 max 1.70254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1702543 Ave neighs/atom = 425.636 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.980983026783, Press = 12.851387304715 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 269.42659 -321.50558 0 -182.23592 -15.358492 429074.53 8000 270.99949 -318.6204 0 -178.5377 -5.7519306 432786.91 Loop time of 308.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.589 hours/ns, 3.245 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.4 | 306.4 | 306.4 | 0.0 | 99.44 Neigh | 0.68585 | 0.68585 | 0.68585 | 0.0 | 0.22 Comm | 0.31095 | 0.31095 | 0.31095 | 0.0 | 0.10 Output | 0.032436 | 0.032436 | 0.032436 | 0.0 | 0.01 Modify | 0.61723 | 0.61723 | 0.61723 | 0.0 | 0.20 Other | | 0.0713 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.68219e+06 ave 1.68219e+06 max 1.68219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682189 Ave neighs/atom = 420.547 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.042444594595, Press = 9.75230836726661 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 270.99949 -318.6204 0 -178.5377 -5.7519306 432786.91 9000 273.32355 -310.02176 0 -168.73772 37.073752 441593.35 Loop time of 298.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.865 hours/ns, 3.352 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.41 | 296.41 | 296.41 | 0.0 | 99.36 Neigh | 0.70434 | 0.70434 | 0.70434 | 0.0 | 0.24 Comm | 0.44093 | 0.44093 | 0.44093 | 0.0 | 0.15 Output | 0.0068371 | 0.0068371 | 0.0068371 | 0.0 | 0.00 Modify | 0.56958 | 0.56958 | 0.56958 | 0.0 | 0.19 Other | | 0.1861 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.64731e+06 ave 1.64731e+06 max 1.64731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1647313 Ave neighs/atom = 411.828 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.096814274098, Press = 9.75300730709245 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.75 | 18.75 | 18.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 273.32355 -310.02176 0 -168.73772 37.073752 441593.35 10000 277.5742 -305.12356 0 -161.64232 27.984632 449853.58 Loop time of 232.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.538 hours/ns, 4.304 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 | 230.86 | 230.86 | 230.86 | 0.0 | 99.36 Neigh | 0.51924 | 0.51924 | 0.51924 | 0.0 | 0.22 Comm | 0.30011 | 0.30011 | 0.30011 | 0.0 | 0.13 Output | 0.0066559 | 0.0066559 | 0.0066559 | 0.0 | 0.00 Modify | 0.51122 | 0.51122 | 0.51122 | 0.0 | 0.22 Other | | 0.1395 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.61331e+06 ave 1.61331e+06 max 1.61331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1613314 Ave neighs/atom = 403.329 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.069733371044, Press = 8.39735111420213 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.75 | 18.75 | 18.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 277.5742 -305.12356 0 -161.64232 27.984632 449853.58 11000 272.05504 -297.81497 0 -157.18664 -45.32357 463152.2 Loop time of 182.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.764 hours/ns, 5.472 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.92 | 181.92 | 181.92 | 0.0 | 99.54 Neigh | 0.39346 | 0.39346 | 0.39346 | 0.0 | 0.22 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.10 Output | 0.006411030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.3294 | 0.3294 | 0.3294 | 0.0 | 0.14 Other | | 0.0954 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15155 ave 15155 max 15155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.82292e+06 ave 1.82292e+06 max 1.82292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1822921 Ave neighs/atom = 455.73 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.336969308855, Press = 2.12658190136008 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 252.89601 -346.54297 0 -215.81816 -31.107123 400390.8 12000 251.6134 -348.43899 0 -218.37717 -46.612189 398820.04 Loop time of 196.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.603 hours/ns, 5.087 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.67 | 195.67 | 195.67 | 0.0 | 99.54 Neigh | 0.45301 | 0.45301 | 0.45301 | 0.0 | 0.23 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.08 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.22596 | 0.22596 | 0.22596 | 0.0 | 0.11 Other | | 0.0565 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15230 ave 15230 max 15230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.83574e+06 ave 1.83574e+06 max 1.83574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1835742 Ave neighs/atom = 458.935 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.228695036005, Press = 2.01494354676085 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.6134 -348.43899 0 -218.37717 -46.612189 398820.04 13000 252.70751 -345.25229 0 -214.62491 7.9082116 400293.98 Loop time of 191.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.227 hours/ns, 5.219 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.65 | 190.65 | 190.65 | 0.0 | 99.49 Neigh | 0.58669 | 0.58669 | 0.58669 | 0.0 | 0.31 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19864 | 0.19864 | 0.19864 | 0.0 | 0.10 Other | | 0.0515 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15138 ave 15138 max 15138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.82508e+06 ave 1.82508e+06 max 1.82508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1825077 Ave neighs/atom = 456.269 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.300659158176, Press = 2.1037995388652 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.70751 -345.25229 0 -214.62491 7.9082116 400293.98 14000 248.54405 -345.60481 0 -217.12958 20.343434 400222.82 Loop time of 261.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.619 hours/ns, 3.825 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.27 | 260.27 | 260.27 | 0.0 | 99.56 Neigh | 0.48414 | 0.48414 | 0.48414 | 0.0 | 0.19 Comm | 0.19425 | 0.19425 | 0.19425 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.39081 | 0.39081 | 0.39081 | 0.0 | 0.15 Other | | 0.08839 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15218 ave 15218 max 15218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.82696e+06 ave 1.82696e+06 max 1.82696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1826965 Ave neighs/atom = 456.741 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.315878616014, Press = 1.89003940060579 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 248.54405 -345.60481 0 -217.12958 20.343434 400222.82 15000 254.99971 -345.96212 0 -214.14989 -37.309842 402067.72 Loop time of 256.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.247 hours/ns, 3.899 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 | 255.04 | 255.04 | 255.04 | 0.0 | 99.44 Neigh | 0.63667 | 0.63667 | 0.63667 | 0.0 | 0.25 Comm | 0.40213 | 0.40213 | 0.40213 | 0.0 | 0.16 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.31403 | 0.31403 | 0.31403 | 0.0 | 0.12 Other | | 0.09221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15215 ave 15215 max 15215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8163e+06 ave 1.8163e+06 max 1.8163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1816295 Ave neighs/atom = 454.074 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.273693396319, Press = 1.31993768326126 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 254.99971 -345.96212 0 -214.14989 -37.309842 402067.72 16000 255.78577 -341.29631 0 -209.07775 -15.214907 405122.69 Loop time of 224.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.393 hours/ns, 4.452 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.41 | 223.41 | 223.41 | 0.0 | 99.46 Neigh | 0.51748 | 0.51748 | 0.51748 | 0.0 | 0.23 Comm | 0.35943 | 0.35943 | 0.35943 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2789 | 0.2789 | 0.2789 | 0.0 | 0.12 Other | | 0.04858 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15185 ave 15185 max 15185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.81192e+06 ave 1.81192e+06 max 1.81192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1811920 Ave neighs/atom = 452.98 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.283333674003, Press = 1.62643153245913 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 255.78577 -341.29631 0 -209.07775 -15.214907 405122.69 17000 253.30261 -340.6604 0 -209.72541 38.15768 404672.47 Loop time of 189.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.711 hours/ns, 5.270 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.72 | 188.72 | 188.72 | 0.0 | 99.45 Neigh | 0.56397 | 0.56397 | 0.56397 | 0.0 | 0.30 Comm | 0.21004 | 0.21004 | 0.21004 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22388 | 0.22388 | 0.22388 | 0.0 | 0.12 Other | | 0.04686 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15123 ave 15123 max 15123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80837e+06 ave 1.80837e+06 max 1.80837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1808366 Ave neighs/atom = 452.091 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.249381842407, Press = 1.37147918873264 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 253.30261 -340.6604 0 -209.72541 38.15768 404672.47 18000 256.38819 -341.88146 0 -209.35151 -12.103096 405571.76 Loop time of 169.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.975 hours/ns, 5.913 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.21 | 168.21 | 168.21 | 0.0 | 99.47 Neigh | 0.5277 | 0.5277 | 0.5277 | 0.0 | 0.31 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21716 | 0.21716 | 0.21716 | 0.0 | 0.13 Other | | 0.02632 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15188 ave 15188 max 15188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80423e+06 ave 1.80423e+06 max 1.80423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1804232 Ave neighs/atom = 451.058 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.424513947575, Press = 1.00715675797501 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 256.38819 -341.88146 0 -209.35151 -12.103096 405571.76 19000 251.20765 -338.10776 0 -208.25568 -6.1930685 409349.49 Loop time of 158.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.136 hours/ns, 6.294 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.29 | 158.29 | 158.29 | 0.0 | 99.62 Neigh | 0.34997 | 0.34997 | 0.34997 | 0.0 | 0.22 Comm | 0.081817 | 0.081817 | 0.081817 | 0.0 | 0.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.10 Other | | 0.02111 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15043 ave 15043 max 15043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78202e+06 ave 1.78202e+06 max 1.78202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1782021 Ave neighs/atom = 445.505 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.364857277424, Press = 0.871594433743876 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 251.20765 -338.10776 0 -208.25568 -6.1930685 409349.49 20000 256.46828 -336.7838 0 -204.21245 -13.84608 411602.09 Loop time of 157.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.707 hours/ns, 6.355 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.51 | 156.51 | 156.51 | 0.0 | 99.47 Neigh | 0.28179 | 0.28179 | 0.28179 | 0.0 | 0.18 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.40397 | 0.40397 | 0.40397 | 0.0 | 0.26 Other | | 0.04858 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14982 ave 14982 max 14982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.77924e+06 ave 1.77924e+06 max 1.77924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1779238 Ave neighs/atom = 444.81 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.393800288505, Press = 1.1989431596795 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 256.46828 -336.7838 0 -204.21245 -13.84608 411602.09 21000 253.1076 -339.69391 0 -208.85973 18.688412 406707.1 Loop time of 146.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.653 hours/ns, 6.833 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.76 | 145.76 | 145.76 | 0.0 | 99.60 Neigh | 0.33947 | 0.33947 | 0.33947 | 0.0 | 0.23 Comm | 0.08167 | 0.08167 | 0.08167 | 0.0 | 0.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.10 Other | | 0.02056 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15095 ave 15095 max 15095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80012e+06 ave 1.80012e+06 max 1.80012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1800122 Ave neighs/atom = 450.031 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.333433637704, Press = 1.13422685529263 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 253.1076 -339.69391 0 -208.85973 18.688412 406707.1 22000 247.1135 -337.77379 0 -210.03802 -0.1274613 409202.48 Loop time of 157.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.726 hours/ns, 6.353 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.86 | 156.86 | 156.86 | 0.0 | 99.65 Neigh | 0.29905 | 0.29905 | 0.29905 | 0.0 | 0.19 Comm | 0.073056 | 0.073056 | 0.073056 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.10 Other | | 0.02073 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15014 ave 15014 max 15014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78154e+06 ave 1.78154e+06 max 1.78154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781541 Ave neighs/atom = 445.385 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.310609217362, Press = 0.687890408255555 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 247.1135 -337.77379 0 -210.03802 -0.1274613 409202.48 23000 254.09213 -341.61351 0 -210.27042 -16.467731 406510.82 Loop time of 157.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.548 ns/day, 43.764 hours/ns, 6.347 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.95 | 156.95 | 156.95 | 0.0 | 99.62 Neigh | 0.3262 | 0.3262 | 0.3262 | 0.0 | 0.21 Comm | 0.068568 | 0.068568 | 0.068568 | 0.0 | 0.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.11 Other | | 0.03711 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15141 ave 15141 max 15141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80295e+06 ave 1.80295e+06 max 1.80295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1802954 Ave neighs/atom = 450.738 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.305964583106, Press = 0.76854662773547 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.09213 -341.61351 0 -210.27042 -16.467731 406510.82 24000 243.64879 -331.86245 0 -205.91763 -42.353153 415431.76 Loop time of 157.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.881 hours/ns, 6.330 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.38 | 157.38 | 157.38 | 0.0 | 99.62 Neigh | 0.34855 | 0.34855 | 0.34855 | 0.0 | 0.22 Comm | 0.069804 | 0.069804 | 0.069804 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.10 Other | | 0.02119 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14943 ave 14943 max 14943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76012e+06 ave 1.76012e+06 max 1.76012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760117 Ave neighs/atom = 440.029 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.301429351373, Press = 0.692566694297533 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 243.64879 -331.86245 0 -205.91763 -42.353153 415431.76 25000 252.2375 -335.77503 0 -205.39061 -10.810037 411727.87 Loop time of 153.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.564 ns/day, 42.560 hours/ns, 6.527 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 | 152.37 | 152.37 | 152.37 | 0.0 | 99.44 Neigh | 0.40234 | 0.40234 | 0.40234 | 0.0 | 0.26 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.08 Output | 0.0085671 | 0.0085671 | 0.0085671 | 0.0 | 0.01 Modify | 0.2864 | 0.2864 | 0.2864 | 0.0 | 0.19 Other | | 0.03738 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15018 ave 15018 max 15018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.77357e+06 ave 1.77357e+06 max 1.77357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1773573 Ave neighs/atom = 443.393 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.287311921238, Press = 0.585750448899667 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.2375 -335.77503 0 -205.39061 -10.810037 411727.87 26000 249.33402 -339.4411 0 -210.55752 -1.5717801 407329.88 Loop time of 142.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.645 hours/ns, 7.007 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.27 | 141.27 | 141.27 | 0.0 | 98.98 Neigh | 0.43032 | 0.43032 | 0.43032 | 0.0 | 0.30 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.85764 | 0.85764 | 0.85764 | 0.0 | 0.60 Other | | 0.03554 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15177 ave 15177 max 15177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79799e+06 ave 1.79799e+06 max 1.79799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1797992 Ave neighs/atom = 449.498 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.283325721011, Press = 0.903352158344045 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 249.33402 -339.4411 0 -210.55752 -1.5717801 407329.88 27000 256.20279 -334.60711 0 -202.17299 3.3769316 412755.18 Loop time of 142.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.533 hours/ns, 7.026 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.75 | 141.75 | 141.75 | 0.0 | 99.60 Neigh | 0.34759 | 0.34759 | 0.34759 | 0.0 | 0.24 Comm | 0.072813 | 0.072813 | 0.072813 | 0.0 | 0.05 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.09 Other | | 0.01778 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15044 ave 15044 max 15044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76634e+06 ave 1.76634e+06 max 1.76634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1766338 Ave neighs/atom = 441.584 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.291050785287, Press = 0.791282671734702 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 256.20279 -334.60711 0 -202.17299 3.3769316 412755.18 28000 252.73198 -340.25299 0 -209.61296 -32.085907 409327.86 Loop time of 132.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.820 hours/ns, 7.544 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.1 | 132.1 | 132.1 | 0.0 | 99.66 Neigh | 0.24196 | 0.24196 | 0.24196 | 0.0 | 0.18 Comm | 0.07506 | 0.07506 | 0.07506 | 0.0 | 0.06 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11635 | 0.11635 | 0.11635 | 0.0 | 0.09 Other | | 0.01764 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15103 ave 15103 max 15103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7784e+06 ave 1.7784e+06 max 1.7784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1778395 Ave neighs/atom = 444.599 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.270722236317, Press = 0.582919038880886 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.73198 -340.25299 0 -209.61296 -32.085907 409327.86 29000 247.61572 -337.3525 0 -209.35713 -34.771766 411337.02 Loop time of 137.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.314 hours/ns, 7.250 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.34 | 137.34 | 137.34 | 0.0 | 99.57 Neigh | 0.36416 | 0.36416 | 0.36416 | 0.0 | 0.26 Comm | 0.056647 | 0.056647 | 0.056647 | 0.0 | 0.04 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.11 Other | | 0.01775 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15052 ave 15052 max 15052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76538e+06 ave 1.76538e+06 max 1.76538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765378 Ave neighs/atom = 441.344 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.216420784332, Press = 0.448551696409004 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 247.61572 -337.3525 0 -209.35713 -34.771766 411337.02 30000 247.78232 -337.89721 0 -209.81573 -4.3559735 409912.98 Loop time of 139.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.717 hours/ns, 7.175 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.87 | 138.87 | 138.87 | 0.0 | 99.63 Neigh | 0.28415 | 0.28415 | 0.28415 | 0.0 | 0.20 Comm | 0.057363 | 0.057363 | 0.057363 | 0.0 | 0.04 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.11 Other | | 0.01788 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15028 ave 15028 max 15028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.77011e+06 ave 1.77011e+06 max 1.77011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1770114 Ave neighs/atom = 442.529 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.212231259294, Press = 0.495876368404961 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 247.78232 -337.89721 0 -209.81573 -4.3559735 409912.98 31000 252.19053 -335.2251 0 -204.86496 -46.930291 413846.9 Loop time of 138.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.391 hours/ns, 7.236 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.74 | 137.74 | 137.74 | 0.0 | 99.66 Neigh | 0.25911 | 0.25911 | 0.25911 | 0.0 | 0.19 Comm | 0.072744 | 0.072744 | 0.072744 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.08 Other | | 0.01758 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14990 ave 14990 max 14990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7645e+06 ave 1.7645e+06 max 1.7645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764498 Ave neighs/atom = 441.125 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.192435597084, Press = 0.585512345924051 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 252.19053 -335.2251 0 -204.86496 -46.930291 413846.9 32000 247.65962 -338.30708 0 -210.28902 -59.695521 411445.93 Loop time of 136.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.997 hours/ns, 7.311 timesteps/s 88.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.19 | 136.19 | 136.19 | 0.0 | 99.57 Neigh | 0.39057 | 0.39057 | 0.39057 | 0.0 | 0.29 Comm | 0.071868 | 0.071868 | 0.071868 | 0.0 | 0.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.08 Other | | 0.01746 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76757e+06 ave 1.76757e+06 max 1.76757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1767570 Ave neighs/atom = 441.892 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.200268469481, Press = 0.577163721540425 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 247.65962 -338.30708 0 -210.28902 -59.695521 411445.93 33000 253.68678 -342.32784 0 -211.19427 -15.925281 405495.16 Loop time of 142.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.706 hours/ns, 6.996 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.38 | 142.38 | 142.38 | 0.0 | 99.61 Neigh | 0.33944 | 0.33944 | 0.33944 | 0.0 | 0.24 Comm | 0.056539 | 0.056539 | 0.056539 | 0.0 | 0.04 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13414 | 0.13414 | 0.13414 | 0.0 | 0.09 Other | | 0.03345 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78669e+06 ave 1.78669e+06 max 1.78669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1786688 Ave neighs/atom = 446.672 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.185542103621, Press = 0.386137626492372 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.68678 -342.32784 0 -211.19427 -15.925281 405495.16 34000 248.75714 -346.11541 0 -217.53003 -15.508578 399682.25 Loop time of 144.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.239 hours/ns, 6.903 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.4 | 144.4 | 144.4 | 0.0 | 99.68 Neigh | 0.23043 | 0.23043 | 0.23043 | 0.0 | 0.16 Comm | 0.068773 | 0.068773 | 0.068773 | 0.0 | 0.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14539 | 0.14539 | 0.14539 | 0.0 | 0.10 Other | | 0.01771 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15100 ave 15100 max 15100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.81786e+06 ave 1.81786e+06 max 1.81786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1817855 Ave neighs/atom = 454.464 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.208514286822, Press = 0.444524975938349 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 248.75714 -346.11541 0 -217.53003 -15.508578 399682.25 35000 256.60344 -350.8645 0 -218.22328 92.697572 392748.84 Loop time of 152.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.432 hours/ns, 6.546 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.14 | 152.14 | 152.14 | 0.0 | 99.60 Neigh | 0.40399 | 0.40399 | 0.40399 | 0.0 | 0.26 Comm | 0.058207 | 0.058207 | 0.058207 | 0.0 | 0.04 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.09 Other | | 0.0179 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15251 ave 15251 max 15251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.85245e+06 ave 1.85245e+06 max 1.85245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1852449 Ave neighs/atom = 463.112 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.199367631028, Press = 0.572377507204426 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 256.60344 -350.8645 0 -218.22328 92.697572 392748.84 36000 259.78192 -343.78482 0 -209.5006 -47.207114 404898.75 Loop time of 141.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.436 hours/ns, 7.044 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.44 | 141.44 | 141.44 | 0.0 | 99.63 Neigh | 0.32491 | 0.32491 | 0.32491 | 0.0 | 0.23 Comm | 0.056787 | 0.056787 | 0.056787 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.08 Other | | 0.02984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15073 ave 15073 max 15073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80413e+06 ave 1.80413e+06 max 1.80413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1804133 Ave neighs/atom = 451.033 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.194052009804, Press = 0.696192655129457 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 259.78192 -343.78482 0 -209.5006 -47.207114 404898.75 37000 248.0294 -343.52577 0 -215.31657 30.751174 401323.44 Loop time of 139.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.739 hours/ns, 7.170 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.87 | 138.87 | 138.87 | 0.0 | 99.57 Neigh | 0.35821 | 0.35821 | 0.35821 | 0.0 | 0.26 Comm | 0.056618 | 0.056618 | 0.056618 | 0.0 | 0.04 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.12 Other | | 0.01741 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15102 ave 15102 max 15102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80095e+06 ave 1.80095e+06 max 1.80095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1800949 Ave neighs/atom = 450.237 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.204917542347, Press = 0.541509388819703 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 248.0294 -343.52577 0 -215.31657 30.751174 401323.44 38000 250.93848 -341.86163 0 -212.14869 25.303187 401813.97 Loop time of 142.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.655 hours/ns, 7.005 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.3 | 142.3 | 142.3 | 0.0 | 99.68 Neigh | 0.25744 | 0.25744 | 0.25744 | 0.0 | 0.18 Comm | 0.057172 | 0.057172 | 0.057172 | 0.0 | 0.04 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.09 Other | | 0.01794 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15115 ave 15115 max 15115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80232e+06 ave 1.80232e+06 max 1.80232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1802315 Ave neighs/atom = 450.579 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.21042043519, Press = 0.553671195148691 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 250.93848 -341.86163 0 -212.14869 25.303187 401813.97 39000 250.92499 -342.42964 0 -212.72367 -23.623689 403651.23 Loop time of 133.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.080 hours/ns, 7.491 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.98 | 132.98 | 132.98 | 0.0 | 99.62 Neigh | 0.25847 | 0.25847 | 0.25847 | 0.0 | 0.19 Comm | 0.084466 | 0.084466 | 0.084466 | 0.0 | 0.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.11 Other | | 0.01737 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15167 ave 15167 max 15167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79779e+06 ave 1.79779e+06 max 1.79779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1797792 Ave neighs/atom = 449.448 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.201990655125, Press = 0.536548613987315 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 250.92499 -342.42964 0 -212.72367 -23.623689 403651.23 40000 255.3889 -344.42262 0 -212.40921 -25.822568 401601.46 Loop time of 164.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.738 hours/ns, 6.073 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.07 | 164.07 | 164.07 | 0.0 | 99.64 Neigh | 0.39126 | 0.39126 | 0.39126 | 0.0 | 0.24 Comm | 0.058847 | 0.058847 | 0.058847 | 0.0 | 0.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.07 Other | | 0.01811 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80625e+06 ave 1.80625e+06 max 1.80625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1806253 Ave neighs/atom = 451.563 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.228819732241, Press = 0.557605016273198 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 255.3889 -344.42262 0 -212.40921 -25.822568 401601.46 41000 261.43377 -343.38225 0 -208.24418 7.9538728 401796.95 Loop time of 210.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.444 hours/ns, 4.753 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 | 209.48 | 209.48 | 209.48 | 0.0 | 99.56 Neigh | 0.44644 | 0.44644 | 0.44644 | 0.0 | 0.21 Comm | 0.20615 | 0.20615 | 0.20615 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18277 | 0.18277 | 0.18277 | 0.0 | 0.09 Other | | 0.08674 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15268 ave 15268 max 15268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8106e+06 ave 1.8106e+06 max 1.8106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810602 Ave neighs/atom = 452.651 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.2217921267, Press = 0.640285013187297 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 261.43377 -343.38225 0 -208.24418 7.9538728 401796.95 42000 257.30821 -339.75977 0 -206.75425 22.676001 404498.3 Loop time of 218.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.691 hours/ns, 4.577 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.27 | 217.27 | 217.27 | 0.0 | 99.44 Neigh | 0.46414 | 0.46414 | 0.46414 | 0.0 | 0.21 Comm | 0.34539 | 0.34539 | 0.34539 | 0.0 | 0.16 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30172 | 0.30172 | 0.30172 | 0.0 | 0.14 Other | | 0.1062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15087 ave 15087 max 15087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79531e+06 ave 1.79531e+06 max 1.79531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1795308 Ave neighs/atom = 448.827 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.225042354312, Press = 0.603653119682232 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 257.30821 -339.75977 0 -206.75425 22.676001 404498.3 43000 257.03616 -342.04375 0 -209.17884 47.01663 402453.2 Loop time of 189.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.595 hours/ns, 5.281 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.21 | 188.21 | 188.21 | 0.0 | 99.40 Neigh | 0.60144 | 0.60144 | 0.60144 | 0.0 | 0.32 Comm | 0.25355 | 0.25355 | 0.25355 | 0.0 | 0.13 Output | 0.013013 | 0.013013 | 0.013013 | 0.0 | 0.01 Modify | 0.22229 | 0.22229 | 0.22229 | 0.0 | 0.12 Other | | 0.0412 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15237 ave 15237 max 15237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80273e+06 ave 1.80273e+06 max 1.80273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1802732 Ave neighs/atom = 450.683 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.234855053817, Press = 0.457849629867893 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 257.03616 -342.04375 0 -209.17884 47.01663 402453.2 44000 256.72949 -343.9415 0 -211.23512 31.431645 401288.32 Loop time of 160.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.540 ns/day, 44.459 hours/ns, 6.248 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.46 | 159.46 | 159.46 | 0.0 | 99.63 Neigh | 0.27802 | 0.27802 | 0.27802 | 0.0 | 0.17 Comm | 0.10493 | 0.10493 | 0.10493 | 0.0 | 0.07 Output | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.00 Modify | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.11 Other | | 0.02864 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15280 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79644e+06 ave 1.79644e+06 max 1.79644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1796443 Ave neighs/atom = 449.111 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.216311840117, Press = 0.290180716465901 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 256.72949 -343.9415 0 -211.23512 31.431645 401288.32 45000 261.10657 -339.38012 0 -204.41118 7.6324629 406567.92 Loop time of 142.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.626 hours/ns, 7.010 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.98 | 141.98 | 141.98 | 0.0 | 99.53 Neigh | 0.31359 | 0.31359 | 0.31359 | 0.0 | 0.22 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.11 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.13 Other | | 0.02909 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15210 ave 15210 max 15210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7898e+06 ave 1.7898e+06 max 1.7898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1789805 Ave neighs/atom = 447.451 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.239175126459, Press = 0.479344192364236 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 261.10657 -339.38012 0 -204.41118 7.6324629 406567.92 46000 251.00616 -338.35121 0 -208.60328 21.988416 406693.34 Loop time of 140.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.104 hours/ns, 7.104 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.13 | 140.13 | 140.13 | 0.0 | 99.54 Neigh | 0.3468 | 0.3468 | 0.3468 | 0.0 | 0.25 Comm | 0.099554 | 0.099554 | 0.099554 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.12 Other | | 0.02777 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15143 ave 15143 max 15143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79191e+06 ave 1.79191e+06 max 1.79191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1791914 Ave neighs/atom = 447.978 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.226954721865, Press = 0.503142414658111 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 251.00616 -338.35121 0 -208.60328 21.988416 406693.34 47000 251.86305 -340.84106 0 -210.6502 -38.480817 406788.27 Loop time of 194.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.163 hours/ns, 5.129 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.18 | 194.18 | 194.18 | 0.0 | 99.59 Neigh | 0.51342 | 0.51342 | 0.51342 | 0.0 | 0.26 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.05 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.07 Other | | 0.05618 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15091 ave 15091 max 15091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79143e+06 ave 1.79143e+06 max 1.79143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1791431 Ave neighs/atom = 447.858 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.236843412365, Press = 0.411895539446691 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 251.86305 -340.84106 0 -210.6502 -38.480817 406788.27 48000 259.11763 -343.65349 0 -209.71266 28.437861 401736.96 Loop time of 203.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.526 hours/ns, 4.914 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.6 | 202.6 | 202.6 | 0.0 | 99.56 Neigh | 0.41642 | 0.41642 | 0.41642 | 0.0 | 0.20 Comm | 0.17542 | 0.17542 | 0.17542 | 0.0 | 0.09 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.24354 | 0.24354 | 0.24354 | 0.0 | 0.12 Other | | 0.05533 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.81704e+06 ave 1.81704e+06 max 1.81704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1817039 Ave neighs/atom = 454.26 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.257211880746, Press = 0.506774179248614 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 259.11763 -343.65349 0 -209.71266 28.437861 401736.96 49000 256.78484 -345.08366 0 -212.34867 49.148556 399877.96 Loop time of 192.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.481 hours/ns, 5.194 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.57 | 191.57 | 191.57 | 0.0 | 99.50 Neigh | 0.41512 | 0.41512 | 0.41512 | 0.0 | 0.22 Comm | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.12 Output | 0.007561 | 0.007561 | 0.007561 | 0.0 | 0.00 Modify | 0.23486 | 0.23486 | 0.23486 | 0.0 | 0.12 Other | | 0.08013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15383 ave 15383 max 15383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.82513e+06 ave 1.82513e+06 max 1.82513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1825130 Ave neighs/atom = 456.283 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.236041289824, Press = 0.411012846645254 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 256.78484 -345.08366 0 -212.34867 49.148556 399877.96 50000 252.05122 -341.20899 0 -210.92086 -34.42033 406574.33 Loop time of 181.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.454 hours/ns, 5.506 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.51 | 180.51 | 180.51 | 0.0 | 99.38 Neigh | 0.43362 | 0.43362 | 0.43362 | 0.0 | 0.24 Comm | 0.24487 | 0.24487 | 0.24487 | 0.0 | 0.13 Output | 0.014653 | 0.014653 | 0.014653 | 0.0 | 0.01 Modify | 0.35738 | 0.35738 | 0.35738 | 0.0 | 0.20 Other | | 0.07394 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15210 ave 15210 max 15210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79725e+06 ave 1.79725e+06 max 1.79725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1797246 Ave neighs/atom = 449.312 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.224207064834, Press = 0.468090014354697 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 252.05122 -341.20899 0 -210.92086 -34.42033 406574.33 51000 251.80702 -344.10543 0 -213.94353 -14.168758 402146.56 Loop time of 148.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.311 hours/ns, 6.724 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.43 | 147.43 | 147.43 | 0.0 | 99.13 Neigh | 0.37081 | 0.37081 | 0.37081 | 0.0 | 0.25 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.70037 | 0.70037 | 0.70037 | 0.0 | 0.47 Other | | 0.05146 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15297 ave 15297 max 15297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.8178e+06 ave 1.8178e+06 max 1.8178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1817799 Ave neighs/atom = 454.45 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.205901547232, Press = 0.453562623243692 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 251.80702 -344.10543 0 -213.94353 -14.168758 402146.56 52000 258.53867 -339.09335 0 -205.45178 -14.403484 407431.01 Loop time of 141.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.392 hours/ns, 7.052 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.94 | 140.94 | 140.94 | 0.0 | 99.39 Neigh | 0.26656 | 0.26656 | 0.26656 | 0.0 | 0.19 Comm | 0.099935 | 0.099935 | 0.099935 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47236 | 0.47236 | 0.47236 | 0.0 | 0.33 Other | | 0.03197 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15211 ave 15211 max 15211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78829e+06 ave 1.78829e+06 max 1.78829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1788288 Ave neighs/atom = 447.072 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.21112317673, Press = 0.389528533396483 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 258.53867 -339.09335 0 -205.45178 -14.403484 407431.01 53000 259.47482 -337.76097 0 -203.6355 8.9986481 407035.13 Loop time of 140.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.154 hours/ns, 7.095 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.44 | 140.44 | 140.44 | 0.0 | 99.63 Neigh | 0.28193 | 0.28193 | 0.28193 | 0.0 | 0.20 Comm | 0.075414 | 0.075414 | 0.075414 | 0.0 | 0.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.10 Other | | 0.02291 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15171 ave 15171 max 15171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78756e+06 ave 1.78756e+06 max 1.78756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1787557 Ave neighs/atom = 446.889 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.213741706343, Press = 0.381604121760044 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 259.47482 -337.76097 0 -203.6355 8.9986481 407035.13 54000 258.06061 -338.09228 0 -204.69783 20.650697 406773.71 Loop time of 139.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.878 hours/ns, 7.145 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.46 | 139.46 | 139.46 | 0.0 | 99.64 Neigh | 0.26268 | 0.26268 | 0.26268 | 0.0 | 0.19 Comm | 0.075011 | 0.075011 | 0.075011 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.10 Other | | 0.02321 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15191 ave 15191 max 15191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78814e+06 ave 1.78814e+06 max 1.78814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1788135 Ave neighs/atom = 447.034 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.24284531062, Press = 0.374521262317395 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 258.06061 -338.09228 0 -204.69783 20.650697 406773.71 55000 250.01857 -339.03755 0 -209.80012 19.614765 406741.26 Loop time of 166.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.234 hours/ns, 6.008 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.73 | 165.73 | 165.73 | 0.0 | 99.57 Neigh | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.22 Comm | 0.084325 | 0.084325 | 0.084325 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23865 | 0.23865 | 0.23865 | 0.0 | 0.14 Other | | 0.02983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15183 ave 15183 max 15183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78967e+06 ave 1.78967e+06 max 1.78967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1789667 Ave neighs/atom = 447.417 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.226377213298, Press = 0.384198476324311 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 250.01857 -339.03755 0 -209.80012 19.614765 406741.26 56000 255.77162 -338.93303 0 -206.72179 36.111079 406196.46 Loop time of 184.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.143 hours/ns, 5.431 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.32 | 183.32 | 183.32 | 0.0 | 99.57 Neigh | 0.47675 | 0.47675 | 0.47675 | 0.0 | 0.26 Comm | 0.088217 | 0.088217 | 0.088217 | 0.0 | 0.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2012 | 0.2012 | 0.2012 | 0.0 | 0.11 Other | | 0.03319 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15162 ave 15162 max 15162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79437e+06 ave 1.79437e+06 max 1.79437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1794372 Ave neighs/atom = 448.593 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.208160134488, Press = 0.508765462087173 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 255.77162 -338.93303 0 -206.72179 36.111079 406196.46 57000 256.16783 -339.4792 0 -207.06315 58.189383 404628.71 Loop time of 189.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.606 hours/ns, 5.280 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.62 | 188.62 | 188.62 | 0.0 | 99.60 Neigh | 0.48826 | 0.48826 | 0.48826 | 0.0 | 0.26 Comm | 0.078332 | 0.078332 | 0.078332 | 0.0 | 0.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.10 Other | | 0.01782 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15140 ave 15140 max 15140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79649e+06 ave 1.79649e+06 max 1.79649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1796490 Ave neighs/atom = 449.123 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.239022834375, Press = 0.399756225870086 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 256.16783 -339.4792 0 -207.06315 58.189383 404628.71 58000 254.14019 -339.1929 0 -207.82496 -20.500366 408424.69 Loop time of 201.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.078 hours/ns, 4.953 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.91 | 200.91 | 200.91 | 0.0 | 99.52 Neigh | 0.3935 | 0.3935 | 0.3935 | 0.0 | 0.19 Comm | 0.24014 | 0.24014 | 0.24014 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25958 | 0.25958 | 0.25958 | 0.0 | 0.13 Other | | 0.07579 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15138 ave 15138 max 15138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78147e+06 ave 1.78147e+06 max 1.78147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781467 Ave neighs/atom = 445.367 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.242365138371, Press = 0.392319956429225 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 254.14019 -339.1929 0 -207.82496 -20.500366 408424.69 59000 252.64197 -337.1106 0 -206.51711 -20.347378 410476.78 Loop time of 187.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.106 hours/ns, 5.331 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.4 | 186.4 | 186.4 | 0.0 | 99.37 Neigh | 0.37396 | 0.37396 | 0.37396 | 0.0 | 0.20 Comm | 0.24338 | 0.24338 | 0.24338 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48111 | 0.48111 | 0.48111 | 0.0 | 0.26 Other | | 0.08631 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15079 ave 15079 max 15079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76994e+06 ave 1.76994e+06 max 1.76994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1769943 Ave neighs/atom = 442.486 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.243414698597, Press = 0.361400814708675 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 252.64197 -337.1106 0 -206.51711 -20.347378 410476.78 60000 247.82828 -338.10567 0 -210.00042 -39.355686 409414.37 Loop time of 150.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.573 ns/day, 41.890 hours/ns, 6.631 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.99 | 149.99 | 149.99 | 0.0 | 99.46 Neigh | 0.37636 | 0.37636 | 0.37636 | 0.0 | 0.25 Comm | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23447 | 0.23447 | 0.23447 | 0.0 | 0.16 Other | | 0.03649 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15075 ave 15075 max 15075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76908e+06 ave 1.76908e+06 max 1.76908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1769076 Ave neighs/atom = 442.269 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.261456360945, Press = 0.34458396715111 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 247.82828 -338.10567 0 -210.00042 -39.355686 409414.37 61000 249.61781 -336.24145 0 -207.21118 15.543637 409416.43 Loop time of 140.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.966 hours/ns, 7.129 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.65 | 139.65 | 139.65 | 0.0 | 99.55 Neigh | 0.29146 | 0.29146 | 0.29146 | 0.0 | 0.21 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20058 | 0.20058 | 0.20058 | 0.0 | 0.14 Other | | 0.02765 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15004 ave 15004 max 15004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76663e+06 ave 1.76663e+06 max 1.76663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1766629 Ave neighs/atom = 441.657 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.238646603194, Press = 0.278785122805961 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 249.61781 -336.24145 0 -207.21118 15.543637 409416.43 62000 255.23395 -340.45488 0 -208.52156 -12.275076 407053.43 Loop time of 119.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.161 hours/ns, 8.377 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.91 | 118.91 | 118.91 | 0.0 | 99.61 Neigh | 0.25576 | 0.25576 | 0.25576 | 0.0 | 0.21 Comm | 0.069197 | 0.069197 | 0.069197 | 0.0 | 0.06 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.10 Other | | 0.02109 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15055 ave 15055 max 15055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78026e+06 ave 1.78026e+06 max 1.78026e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1780265 Ave neighs/atom = 445.066 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.240287652187, Press = 0.327443395456566 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 255.23395 -340.45488 0 -208.52156 -12.275076 407053.43 63000 247.61935 -339.83996 0 -211.84272 -5.7458026 406773.9 Loop time of 120.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.338 hours/ns, 8.332 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.49 | 119.49 | 119.49 | 0.0 | 99.56 Neigh | 0.31231 | 0.31231 | 0.31231 | 0.0 | 0.26 Comm | 0.068381 | 0.068381 | 0.068381 | 0.0 | 0.06 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.10 Other | | 0.02123 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15063 ave 15063 max 15063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78173e+06 ave 1.78173e+06 max 1.78173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781728 Ave neighs/atom = 445.432 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.252226361819, Press = 0.384593873137752 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 247.61935 -339.83996 0 -211.84272 -5.7458026 406773.9 64000 258.35311 -341.04533 0 -207.49968 -17.724987 407089.62 Loop time of 119.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.332 hours/ns, 8.334 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.52 | 119.52 | 119.52 | 0.0 | 99.60 Neigh | 0.26333 | 0.26333 | 0.26333 | 0.0 | 0.22 Comm | 0.068971 | 0.068971 | 0.068971 | 0.0 | 0.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.10 Other | | 0.02124 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15131 ave 15131 max 15131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78538e+06 ave 1.78538e+06 max 1.78538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1785381 Ave neighs/atom = 446.345 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.247902008566, Press = 0.330724452311649 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 258.35311 -341.04533 0 -207.49968 -17.724987 407089.62 65000 248.1595 -340.08852 0 -211.81207 7.1857061 405688.12 Loop time of 127.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.526 hours/ns, 7.819 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.26 | 127.26 | 127.26 | 0.0 | 99.51 Neigh | 0.32428 | 0.32428 | 0.32428 | 0.0 | 0.25 Comm | 0.061306 | 0.061306 | 0.061306 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22634 | 0.22634 | 0.22634 | 0.0 | 0.18 Other | | 0.02044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15146 ave 15146 max 15146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78789e+06 ave 1.78789e+06 max 1.78789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1787893 Ave neighs/atom = 446.973 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.23638498653, Press = 0.277844634787097 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 248.1595 -340.08852 0 -211.81207 7.1857061 405688.12 66000 253.76803 -340.23916 0 -209.0636 -22.814913 406953.49 Loop time of 131.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.451 hours/ns, 7.621 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.76 | 130.76 | 130.76 | 0.0 | 99.65 Neigh | 0.26778 | 0.26778 | 0.26778 | 0.0 | 0.20 Comm | 0.058155 | 0.058155 | 0.058155 | 0.0 | 0.04 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.09 Other | | 0.01825 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15148 ave 15148 max 15148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.79201e+06 ave 1.79201e+06 max 1.79201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1792010 Ave neighs/atom = 448.002 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.233585214279, Press = 0.361508303237583 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.76803 -340.23916 0 -209.0636 -22.814913 406953.49 67000 255.39102 -342.19316 0 -210.17865 -20.694039 403645.62 Loop time of 131.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.529 hours/ns, 7.604 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131 | 131 | 131 | 0.0 | 99.61 Neigh | 0.30865 | 0.30865 | 0.30865 | 0.0 | 0.23 Comm | 0.058818 | 0.058818 | 0.058818 | 0.0 | 0.04 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.09 Other | | 0.01814 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15091 ave 15091 max 15091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80162e+06 ave 1.80162e+06 max 1.80162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1801625 Ave neighs/atom = 450.406 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.220045428459, Press = 0.292119549625881 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 255.39102 -342.19316 0 -210.17865 -20.694039 403645.62 68000 247.2282 -344.67261 0 -216.87756 9.8248373 399888.1 Loop time of 132.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.897 hours/ns, 7.529 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.39 | 132.39 | 132.39 | 0.0 | 99.67 Neigh | 0.24295 | 0.24295 | 0.24295 | 0.0 | 0.18 Comm | 0.05866 | 0.05866 | 0.05866 | 0.0 | 0.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.09 Other | | 0.01809 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15118 ave 15118 max 15118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.81212e+06 ave 1.81212e+06 max 1.81212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812123 Ave neighs/atom = 453.031 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.21958736487, Press = 0.234035334128021 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 247.2282 -344.67261 0 -216.87756 9.8248373 399888.1 69000 254.09685 -343.79837 0 -212.45283 -19.300151 402013.63 Loop time of 132.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.916 hours/ns, 7.524 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.43 | 132.43 | 132.43 | 0.0 | 99.65 Neigh | 0.27162 | 0.27162 | 0.27162 | 0.0 | 0.20 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.04 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.09 Other | | 0.01818 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15187 ave 15187 max 15187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80925e+06 ave 1.80925e+06 max 1.80925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1809251 Ave neighs/atom = 452.313 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.225602567597, Press = 0.257788083079849 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 254.09685 -343.79837 0 -212.45283 -19.300151 402013.63 70000 256.9515 -339.3138 0 -206.49266 -23.154538 406541.59 Loop time of 132.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.676 hours/ns, 7.574 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.57 | 131.57 | 131.57 | 0.0 | 99.65 Neigh | 0.26326 | 0.26326 | 0.26326 | 0.0 | 0.20 Comm | 0.058752 | 0.058752 | 0.058752 | 0.0 | 0.04 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.09 Other | | 0.01813 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15093 ave 15093 max 15093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7914e+06 ave 1.7914e+06 max 1.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1791405 Ave neighs/atom = 447.851 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.23615460959, Press = 0.245989429323872 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 256.9515 -339.3138 0 -206.49266 -23.154538 406541.59 71000 248.73996 -338.57702 0 -210.00052 -2.8582592 408608.32 Loop time of 131.047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.402 hours/ns, 7.631 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.54 | 130.54 | 130.54 | 0.0 | 99.61 Neigh | 0.30794 | 0.30794 | 0.30794 | 0.0 | 0.23 Comm | 0.058199 | 0.058199 | 0.058199 | 0.0 | 0.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.09 Other | | 0.01803 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15040 ave 15040 max 15040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.78348e+06 ave 1.78348e+06 max 1.78348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1783477 Ave neighs/atom = 445.869 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.233378571398, Press = 0.333486955914361 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 248.73996 -338.57702 0 -210.00052 -2.8582592 408608.32 72000 248.99103 -333.10115 0 -204.39486 -6.2377197 413355.77 Loop time of 129.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.990 hours/ns, 7.718 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.07 | 129.07 | 129.07 | 0.0 | 99.62 Neigh | 0.2966 | 0.2966 | 0.2966 | 0.0 | 0.23 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.04 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.09 Other | | 0.01814 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14967 ave 14967 max 14967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75623e+06 ave 1.75623e+06 max 1.75623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756228 Ave neighs/atom = 439.057 Neighbor list builds = 6 Dangerous builds = 0 404532.924177174 ALL DONE Total wall time: 3:54:22 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6016 | 3.6016 | 3.6016 | 0.0 | 91.34 Neigh | 0.11361 | 0.11361 | 0.11361 | 0.0 | 2.88 Comm | 0.032441 | 0.032441 | 0.032441 | 0.0 | 0.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 4.50 Other | | 0.01777 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29770 ave 29770 max 29770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29770 Ave neighs/atom = 7.4425 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.073801461243, Press = 8.99279062532636 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.83 | 18.83 | 18.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 270.15043 -12.07991 0 127.5639 5.5119365 24632748 74000 266.56312 -10.260622 0 127.52887 4.6367056 29150666 Loop time of 3.37379 on 1 procs for 1000 steps with 4000 atoms Performance: 25.609 ns/day, 0.937 hours/ns, 296.402 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.076 | 3.076 | 3.076 | 0.0 | 91.17 Neigh | 0.12607 | 0.12607 | 0.12607 | 0.0 | 3.74 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 0.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14106 | 0.14106 | 0.14106 | 0.0 | 4.18 Other | | 0.01505 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 6.2475 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 273.073356109008, Press = 8.9370773945835 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.84 | 18.84 | 18.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 266.56312 -10.260622 0 127.52887 4.6367056 29150666 75000 268.10525 -8.9768097 0 129.60983 4.0282603 34542607 Loop time of 2.35999 on 1 procs for 1000 steps with 4000 atoms Performance: 36.610 ns/day, 0.656 hours/ns, 423.731 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1002 | 2.1002 | 2.1002 | 0.0 | 88.99 Neigh | 0.10701 | 0.10701 | 0.10701 | 0.0 | 4.53 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12289 | 0.12289 | 0.12289 | 0.0 | 5.21 Other | | 0.01488 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2274 ave 2274 max 2274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 5.248 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 273.074992704638, Press = 8.87302386362569 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.85 | 18.85 | 18.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 268.10525 -8.9768097 0 129.60983 4.0282603 34542607 76000 273.25543 -7.7898181 0 133.45901 3.4513708 40889152 Loop time of 2.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 38.858 ns/day, 0.618 hours/ns, 449.741 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 | 1.9479 | 1.9479 | 1.9479 | 0.0 | 87.61 Neigh | 0.08465 | 0.08465 | 0.08465 | 0.0 | 3.81 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 7.28 Other | | 0.01502 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17577 ave 17577 max 17577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17577 Ave neighs/atom = 4.39425 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 273.050500727515, Press = 8.80117293893345 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.88 | 18.88 | 18.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 273.25543 -7.7898181 0 133.45901 3.4513708 40889152 77000 273.66117 -6.9025504 0 134.556 2.9544049 48384337 Loop time of 1.61887 on 1 procs for 1000 steps with 4000 atoms Performance: 53.370 ns/day, 0.450 hours/ns, 617.714 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 86.50 Neigh | 0.075014 | 0.075014 | 0.075014 | 0.0 | 4.63 Comm | 0.010834 | 0.010834 | 0.010834 | 0.0 | 0.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10656 | 0.10656 | 0.10656 | 0.0 | 6.58 Other | | 0.02615 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2069 ave 2069 max 2069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14831 ave 14831 max 14831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14831 Ave neighs/atom = 3.70775 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 273.045460131779, Press = 8.72339801855947 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.89 | 18.89 | 18.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 273.66117 -6.9025504 0 134.556 2.9544049 48384337 78000 274.25711 -5.9076307 0 135.85897 2.5580025 57292020 Loop time of 1.45819 on 1 procs for 1000 steps with 4000 atoms Performance: 59.251 ns/day, 0.405 hours/ns, 685.780 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 85.64 Neigh | 0.075215 | 0.075215 | 0.075215 | 0.0 | 5.16 Comm | 0.011539 | 0.011539 | 0.011539 | 0.0 | 0.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11035 | 0.11035 | 0.11035 | 0.0 | 7.57 Other | | 0.01221 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936 ave 1936 max 1936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12457 ave 12457 max 12457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12457 Ave neighs/atom = 3.11425 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 273.043828068699, Press = 8.64158465534512 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.92 | 18.92 | 18.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 274.25711 -5.9076307 0 135.85897 2.5580025 57292020 79000 274.22143 -5.0913683 0 136.65679 2.1421261 67802825 Loop time of 1.50963 on 1 procs for 1000 steps with 4000 atoms Performance: 57.232 ns/day, 0.419 hours/ns, 662.413 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 80.60 Neigh | 0.09892 | 0.09892 | 0.09892 | 0.0 | 6.55 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 0.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 11.14 Other | | 0.01363 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10580 ave 10580 max 10580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10580 Ave neighs/atom = 2.645 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 273.04276868287, Press = 8.55635422501715 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.95 | 18.95 | 18.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 274.22143 -5.0913683 0 136.65679 2.1421261 67802825 80000 276.97843 -4.3684176 0 138.80487 1.85262 80190153 Loop time of 1.44565 on 1 procs for 1000 steps with 4000 atoms Performance: 59.766 ns/day, 0.402 hours/ns, 691.731 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 80.44 Neigh | 0.11091 | 0.11091 | 0.11091 | 0.0 | 7.67 Comm | 0.010477 | 0.010477 | 0.010477 | 0.0 | 0.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 10.40 Other | | 0.01093 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1698 ave 1698 max 1698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8965 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8965 Ave neighs/atom = 2.24125 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 273.045715322256, Press = 8.46866425493421 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.98 | 18.98 | 18.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 276.97843 -4.3684176 0 138.80487 1.85262 80190153 81000 260.35613 -3.7211622 0 130.85987 1.4748967 94839216 Loop time of 1.53143 on 1 procs for 1000 steps with 4000 atoms Performance: 56.418 ns/day, 0.425 hours/ns, 652.984 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 | 1.2407 | 1.2407 | 1.2407 | 0.0 | 81.02 Neigh | 0.11032 | 0.11032 | 0.11032 | 0.0 | 7.20 Comm | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 10.50 Other | | 0.009836 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1601 ave 1601 max 1601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7655 ave 7655 max 7655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7655 Ave neighs/atom = 1.91375 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 273.04151314985, Press = 8.37942893822456 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.02 | 19.02 | 19.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 260.35613 -3.7211622 0 130.85987 1.4748967 94839216 82000 265.71077 -3.268362 0 134.08054 1.2728729 1.1205288e+08 Loop time of 1.03925 on 1 procs for 1000 steps with 4000 atoms Performance: 83.137 ns/day, 0.289 hours/ns, 962.229 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82252 | 0.82252 | 0.82252 | 0.0 | 79.14 Neigh | 0.068185 | 0.068185 | 0.068185 | 0.0 | 6.56 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 0.96 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12727 | 0.12727 | 0.12727 | 0.0 | 12.25 Other | | 0.01124 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1504 ave 1504 max 1504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6526 ave 6526 max 6526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6526 Ave neighs/atom = 1.6315 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 273.018683715962, Press = 8.28914486418536 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.06 | 19.06 | 19.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 265.71077 -3.268362 0 134.08054 1.2728729 1.1205288e+08 83000 272.86072 -2.7975536 0 138.24724 1.1216777 1.3233882e+08 Loop time of 0.98509 on 1 procs for 1000 steps with 4000 atoms Performance: 87.708 ns/day, 0.274 hours/ns, 1015.136 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73881 | 0.73881 | 0.73881 | 0.0 | 75.00 Neigh | 0.068437 | 0.068437 | 0.068437 | 0.0 | 6.95 Comm | 0.034591 | 0.034591 | 0.034591 | 0.0 | 3.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.13079 | 0.13079 | 0.13079 | 0.0 | 13.28 Other | | 0.01243 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1417 ave 1417 max 1417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5550 ave 5550 max 5550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5550 Ave neighs/atom = 1.3875 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 273.006814248156, Press = 8.19845743412364 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.11 | 19.11 | 19.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 272.86072 -2.7975536 0 138.24724 1.1216777 1.3233882e+08 84000 273.66941 -2.4886159 0 138.9742 0.94827591 1.5633656e+08 Loop time of 1.09707 on 1 procs for 1000 steps with 4000 atoms Performance: 78.755 ns/day, 0.305 hours/ns, 911.517 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7994 | 0.7994 | 0.7994 | 0.0 | 72.87 Neigh | 0.11356 | 0.11356 | 0.11356 | 0.0 | 10.35 Comm | 0.050992 | 0.050992 | 0.050992 | 0.0 | 4.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 11.20 Other | | 0.01025 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4708 Ave neighs/atom = 1.177 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 273.006411200289, Press = 8.10781510633201 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.16 | 19.16 | 19.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 273.66941 -2.4886159 0 138.9742 0.94827591 1.5633656e+08 85000 275.30807 -2.1950961 0 140.11476 0.80539773 1.8460827e+08 Loop time of 1.16158 on 1 procs for 1000 steps with 4000 atoms Performance: 74.382 ns/day, 0.323 hours/ns, 860.899 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82707 | 0.82707 | 0.82707 | 0.0 | 71.20 Neigh | 0.11345 | 0.11345 | 0.11345 | 0.0 | 9.77 Comm | 0.0086586 | 0.0086586 | 0.0086586 | 0.0 | 0.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 16.06 Other | | 0.02582 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3957 ave 3957 max 3957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3957 Ave neighs/atom = 0.98925 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 273.009807962435, Press = 8.01749834861631 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.25 | 19.25 | 19.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 275.30807 -2.1950961 0 140.11476 0.80539773 1.8460827e+08 86000 273.44279 -1.9112258 0 139.43445 0.68067844 2.1797668e+08 Loop time of 1.54138 on 1 procs for 1000 steps with 4000 atoms Performance: 56.053 ns/day, 0.428 hours/ns, 648.767 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 | 0.99706 | 0.99706 | 0.99706 | 0.0 | 64.69 Neigh | 0.18936 | 0.18936 | 0.18936 | 0.0 | 12.29 Comm | 0.046602 | 0.046602 | 0.046602 | 0.0 | 3.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27739 | 0.27739 | 0.27739 | 0.0 | 18.00 Other | | 0.03095 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1191 ave 1191 max 1191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3333 Ave neighs/atom = 0.83325 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 273.025283265713, Press = 7.92780722462966 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.31 | 19.31 | 19.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 273.44279 -1.9112258 0 139.43445 0.68067844 2.1797668e+08 87000 277.08567 -1.5133664 0 141.71535 0.5901499 2.5713457e+08 Loop time of 1.30409 on 1 procs for 1000 steps with 4000 atoms Performance: 66.253 ns/day, 0.362 hours/ns, 766.817 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 | 0.79593 | 0.79593 | 0.79593 | 0.0 | 61.03 Neigh | 0.19213 | 0.19213 | 0.19213 | 0.0 | 14.73 Comm | 0.0085354 | 0.0085354 | 0.0085354 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22555 | 0.22555 | 0.22555 | 0.0 | 17.30 Other | | 0.08192 | | | 6.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1132 ave 1132 max 1132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2799 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2799 Ave neighs/atom = 0.69975 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 273.027110217222, Press = 7.83890272306113 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.41 | 19.41 | 19.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 277.08567 -1.5133664 0 141.71535 0.5901499 2.5713457e+08 88000 267.98513 -1.373096 0 137.15145 0.48291834 3.0295998e+08 Loop time of 0.590094 on 1 procs for 1000 steps with 4000 atoms Performance: 146.417 ns/day, 0.164 hours/ns, 1694.646 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37711 | 0.37711 | 0.37711 | 0.0 | 63.91 Neigh | 0.080759 | 0.080759 | 0.080759 | 0.0 | 13.69 Comm | 0.0084386 | 0.0084386 | 0.0084386 | 0.0 | 1.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1144 | 0.1144 | 0.1144 | 0.0 | 19.39 Other | | 0.009361 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2369 ave 2369 max 2369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2369 Ave neighs/atom = 0.59225 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 273.005410247397, Press = 7.7509442906556 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.52 | 19.52 | 19.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 267.98513 -1.373096 0 137.15145 0.48291834 3.0295998e+08 89000 272.44593 -1.2093688 0 139.62101 0.41697351 3.5703808e+08 Loop time of 0.737573 on 1 procs for 1000 steps with 4000 atoms Performance: 117.141 ns/day, 0.205 hours/ns, 1355.798 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46122 | 0.46122 | 0.46122 | 0.0 | 62.53 Neigh | 0.098921 | 0.098921 | 0.098921 | 0.0 | 13.41 Comm | 0.0081906 | 0.0081906 | 0.0081906 | 0.0 | 1.11 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 21.73 Other | | 0.008945 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2000 Ave neighs/atom = 0.5 Neighbor list builds = 65 Dangerous builds = 0 flag: Temp = 272.997281543689, Press = 7.66417079371481 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.65 | 19.65 | 19.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 272.44593 -1.2093688 0 139.62101 0.41697351 3.5703808e+08 90000 272.86001 -0.86979521 0 140.17463 0.35444909 4.2075014e+08 Loop time of 0.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 95.755 ns/day, 0.251 hours/ns, 1108.279 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4693 | 0.4693 | 0.4693 | 0.0 | 52.01 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 21.23 Comm | 0.0081174 | 0.0081174 | 0.0081174 | 0.0 | 0.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20522 | 0.20522 | 0.20522 | 0.0 | 22.74 Other | | 0.02808 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 942 ave 942 max 942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1730 ave 1730 max 1730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1730 Ave neighs/atom = 0.4325 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 272.997641691379, Press = 7.57864613530188 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.79 | 19.79 | 19.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 272.86001 -0.86979521 0 140.17463 0.35444909 4.2075014e+08 91000 274.54832 -0.727596 0 141.18954 0.30439267 4.9563891e+08 Loop time of 0.836371 on 1 procs for 1000 steps with 4000 atoms Performance: 103.303 ns/day, 0.232 hours/ns, 1195.642 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49716 | 0.49716 | 0.49716 | 0.0 | 59.44 Neigh | 0.13304 | 0.13304 | 0.13304 | 0.0 | 15.91 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 2.92 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17234 | 0.17234 | 0.17234 | 0.0 | 20.61 Other | | 0.009383 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1448 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1448 Ave neighs/atom = 0.362 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 273.003025453902, Press = 7.49443528414821 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.94 | 19.94 | 19.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 274.54832 -0.727596 0 141.18954 0.30439267 4.9563891e+08 92000 275.3237 -0.71869755 0 141.59924 0.26066326 5.8386626e+08 Loop time of 0.595409 on 1 procs for 1000 steps with 4000 atoms Performance: 145.110 ns/day, 0.165 hours/ns, 1679.518 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30824 | 0.30824 | 0.30824 | 0.0 | 51.77 Neigh | 0.15335 | 0.15335 | 0.15335 | 0.0 | 25.75 Comm | 0.0080402 | 0.0080402 | 0.0080402 | 0.0 | 1.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11684 | 0.11684 | 0.11684 | 0.0 | 19.62 Other | | 0.008916 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 835 ave 835 max 835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1231 Ave neighs/atom = 0.30775 Neighbor list builds = 74 Dangerous builds = 0 flag: Temp = 273.014345442319, Press = 7.41160423034314 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 275.3237 -0.71869755 0 141.59924 0.26066326 5.8386626e+08 93000 269.08167 -0.663353 0 138.42801 0.21502307 6.87276e+08 Loop time of 0.709988 on 1 procs for 1000 steps with 4000 atoms Performance: 121.692 ns/day, 0.197 hours/ns, 1408.474 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 | 0.39274 | 0.39274 | 0.39274 | 0.0 | 55.32 Neigh | 0.14022 | 0.14022 | 0.14022 | 0.0 | 19.75 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 3.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14538 | 0.14538 | 0.14538 | 0.0 | 20.48 Other | | 0.007552 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1043 Ave neighs/atom = 0.26075 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 273.016459990587, Press = 7.33016678665846 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.35 | 20.35 | 20.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 269.08167 -0.663353 0 138.42801 0.21502307 6.87276e+08 94000 271.51386 -0.56500925 0 139.78358 0.18455354 8.0860989e+08 Loop time of 0.942957 on 1 procs for 1000 steps with 4000 atoms Performance: 91.627 ns/day, 0.262 hours/ns, 1060.494 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48267 | 0.48267 | 0.48267 | 0.0 | 51.19 Neigh | 0.20041 | 0.20041 | 0.20041 | 0.0 | 21.25 Comm | 0.0076108 | 0.0076108 | 0.0076108 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23552 | 0.23552 | 0.23552 | 0.0 | 24.98 Other | | 0.01672 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 733 ave 733 max 733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 858 Ave neighs/atom = 0.2145 Neighbor list builds = 82 Dangerous builds = 0 flag: Temp = 273.024600242142, Press = 7.25016053912466 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 271.51386 -0.56500925 0 139.78358 0.18455354 8.0860989e+08 95000 273.60289 -0.45034653 0 140.97809 0.15787093 9.5140201e+08 Loop time of 0.494048 on 1 procs for 1000 steps with 4000 atoms Performance: 174.882 ns/day, 0.137 hours/ns, 2024.094 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22839 | 0.22839 | 0.22839 | 0.0 | 46.23 Neigh | 0.13495 | 0.13495 | 0.13495 | 0.0 | 27.32 Comm | 0.0076494 | 0.0076494 | 0.0076494 | 0.0 | 1.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11549 | 0.11549 | 0.11549 | 0.0 | 23.38 Other | | 0.007545 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723 ave 723 max 723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723 Ave neighs/atom = 0.18075 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 273.032267181702, Press = 7.17160265599144 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.92 | 20.92 | 20.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 273.60289 -0.45034653 0 140.97809 0.15787093 9.5140201e+08 96000 275.42308 -0.29673172 0 142.07258 0.1354298 1.118579e+09 Loop time of 0.533167 on 1 procs for 1000 steps with 4000 atoms Performance: 162.051 ns/day, 0.148 hours/ns, 1875.585 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25949 | 0.25949 | 0.25949 | 0.0 | 48.67 Neigh | 0.14252 | 0.14252 | 0.14252 | 0.0 | 26.73 Comm | 0.0074005 | 0.0074005 | 0.0074005 | 0.0 | 1.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11695 | 0.11695 | 0.11695 | 0.0 | 21.94 Other | | 0.006787 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628 Ave neighs/atom = 0.157 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 273.034638407702, Press = 7.09448098955368 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.34 | 21.34 | 21.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 275.42308 -0.29673172 0 142.07258 0.1354298 1.118579e+09 97000 277.18475 -0.18156101 0 143.09837 0.11664671 1.3145268e+09 Loop time of 0.863035 on 1 procs for 1000 steps with 4000 atoms Performance: 100.112 ns/day, 0.240 hours/ns, 1158.702 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39114 | 0.39114 | 0.39114 | 0.0 | 45.32 Neigh | 0.27078 | 0.27078 | 0.27078 | 0.0 | 31.38 Comm | 0.0085735 | 0.0085735 | 0.0085735 | 0.0 | 0.99 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18591 | 0.18591 | 0.18591 | 0.0 | 21.54 Other | | 0.006613 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547 Ave neighs/atom = 0.13675 Neighbor list builds = 96 Dangerous builds = 56 flag: Temp = 273.033697911028, Press = 7.01879706113506 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.71 | 21.71 | 21.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 277.18475 -0.18156101 0 143.09837 0.11664671 1.3145268e+09 98000 270.68089 -0.18353464 0 139.73448 0.096684095 1.5441801e+09 Loop time of 0.469973 on 1 procs for 1000 steps with 4000 atoms Performance: 183.840 ns/day, 0.131 hours/ns, 2127.781 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18347 | 0.18347 | 0.18347 | 0.0 | 39.04 Neigh | 0.16597 | 0.16597 | 0.16597 | 0.0 | 35.31 Comm | 0.0077786 | 0.0077786 | 0.0077786 | 0.0 | 1.66 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10729 | 0.10729 | 0.10729 | 0.0 | 22.83 Other | | 0.005443 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473 ave 473 max 473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473 Ave neighs/atom = 0.11825 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 273.026165998984, Press = 6.94453960459962 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.22 | 22.22 | 22.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 270.68089 -0.18353464 0 139.73448 0.096684095 1.5441801e+09 99000 273.65097 -0.16930504 0 141.28398 0.083095101 1.8134323e+09 Loop time of 0.460467 on 1 procs for 1000 steps with 4000 atoms Performance: 187.636 ns/day, 0.128 hours/ns, 2171.709 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17671 | 0.17671 | 0.17671 | 0.0 | 38.38 Neigh | 0.16454 | 0.16454 | 0.16454 | 0.0 | 35.73 Comm | 0.0081627 | 0.0081627 | 0.0081627 | 0.0 | 1.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10575 | 0.10575 | 0.10575 | 0.0 | 22.97 Other | | 0.005281 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 0.098 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 273.025010280755, Press = 6.87169597089795 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.79 | 22.79 | 22.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 273.65097 -0.16930504 0 141.28398 0.083095101 1.8134323e+09 100000 274.35379 -0.17173096 0 141.64485 0.071083056 2.1287937e+09 Loop time of 0.567236 on 1 procs for 1000 steps with 4000 atoms Performance: 152.318 ns/day, 0.158 hours/ns, 1762.935 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18808 | 0.18808 | 0.18808 | 0.0 | 33.16 Neigh | 0.22744 | 0.22744 | 0.22744 | 0.0 | 40.10 Comm | 0.0089386 | 0.0089386 | 0.0089386 | 0.0 | 1.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13732 | 0.13732 | 0.13732 | 0.0 | 24.21 Other | | 0.005434 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343 ave 343 max 343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343 Ave neighs/atom = 0.08575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 273.017634347903, Press = 6.80024267774223 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.41 | 23.41 | 23.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 274.35379 -0.17173096 0 141.64485 0.071083056 2.1287937e+09 101000 277.20486 -0.15994564 0 143.13038 0.061120314 2.499139e+09 Loop time of 0.825483 on 1 procs for 1000 steps with 4000 atoms Performance: 104.666 ns/day, 0.229 hours/ns, 1211.412 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30421 | 0.30421 | 0.30421 | 0.0 | 36.85 Neigh | 0.31973 | 0.31973 | 0.31973 | 0.0 | 38.73 Comm | 0.008168 | 0.008168 | 0.008168 | 0.0 | 0.99 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 19.76 Other | | 0.03024 | | | 3.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 484 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292 Ave neighs/atom = 0.073 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 273.02140524651, Press = 6.73016170334946 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.24 | 24.24 | 24.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 277.20486 -0.15994564 0 143.13038 0.061120314 2.499139e+09 102000 259.90873 -0.10060555 0 134.24916 0.048869875 2.9318646e+09 Loop time of 0.878817 on 1 procs for 1000 steps with 4000 atoms Performance: 98.314 ns/day, 0.244 hours/ns, 1137.893 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25936 | 0.25936 | 0.25936 | 0.0 | 29.51 Neigh | 0.41975 | 0.41975 | 0.41975 | 0.0 | 47.76 Comm | 0.010264 | 0.010264 | 0.010264 | 0.0 | 1.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18317 | 0.18317 | 0.18317 | 0.0 | 20.84 Other | | 0.006245 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 465 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 0.0645 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 273.016134344852, Press = 6.66142183188124 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.17 | 25.17 | 25.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 259.90873 -0.10060555 0 134.24916 0.048869875 2.9318646e+09 103000 265.64252 -0.078434678 0 137.23519 0.04262135 3.4364757e+09 Loop time of 0.734734 on 1 procs for 1000 steps with 4000 atoms Performance: 117.594 ns/day, 0.204 hours/ns, 1361.037 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25076 | 0.25076 | 0.25076 | 0.0 | 34.13 Neigh | 0.35058 | 0.35058 | 0.35058 | 0.0 | 47.71 Comm | 0.0092499 | 0.0092499 | 0.0092499 | 0.0 | 1.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11765 | 0.11765 | 0.11765 | 0.0 | 16.01 Other | | 0.006466 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 443 ave 443 max 443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215 Ave neighs/atom = 0.05375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.998528688878, Press = 6.59399813507554 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 265.64252 -0.078434678 0 137.23519 0.04262135 3.4364757e+09 104000 272.76168 -0.092447113 0 140.90115 0.037382825 4.0274185e+09 Loop time of 0.773829 on 1 procs for 1000 steps with 4000 atoms Performance: 111.653 ns/day, 0.215 hours/ns, 1292.275 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18686 | 0.18686 | 0.18686 | 0.0 | 24.15 Neigh | 0.43395 | 0.43395 | 0.43395 | 0.0 | 56.08 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 1.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 17.45 Other | | 0.006606 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 421 ave 421 max 421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165 ave 165 max 165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165 Ave neighs/atom = 0.04125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.988921680747, Press = 6.52786650161033 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.31 | 27.31 | 27.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 272.76168 -0.092447113 0 140.90115 0.037382825 4.0274185e+09 105000 272.88003 -0.098820904 0 140.95596 0.031867372 4.7216213e+09 Loop time of 1.36976 on 1 procs for 1000 steps with 4000 atoms Performance: 63.077 ns/day, 0.380 hours/ns, 730.054 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30495 | 0.30495 | 0.30495 | 0.0 | 22.26 Neigh | 0.83067 | 0.83067 | 0.83067 | 0.0 | 60.64 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 0.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21735 | 0.21735 | 0.21735 | 0.0 | 15.87 Other | | 0.006642 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141 ave 141 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141 Ave neighs/atom = 0.03525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.989511317591, Press = 6.46299849315789 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.76 | 28.76 | 28.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 272.88003 -0.098820904 0 140.95596 0.031867372 4.7216213e+09 106000 278.49551 -0.09554188 0 143.86194 0.027757159 5.5345223e+09 Loop time of 1.50479 on 1 procs for 1000 steps with 4000 atoms Performance: 57.417 ns/day, 0.418 hours/ns, 664.546 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 | 0.27355 | 0.27355 | 0.27355 | 0.0 | 18.18 Neigh | 0.96672 | 0.96672 | 0.96672 | 0.0 | 64.24 Comm | 0.028627 | 0.028627 | 0.028627 | 0.0 | 1.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22946 | 0.22946 | 0.22946 | 0.0 | 15.25 Other | | 0.006407 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 383 ave 383 max 383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123 Ave neighs/atom = 0.03075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.996059383898, Press = 6.39936411419932 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 30.37 | 30.37 | 30.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 278.49551 -0.09554188 0 143.86194 0.027757159 5.5345223e+09 107000 275.25643 -0.060115393 0 142.22305 0.023423984 6.4836552e+09 Loop time of 0.994654 on 1 procs for 1000 steps with 4000 atoms Performance: 86.864 ns/day, 0.276 hours/ns, 1005.375 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22558 | 0.22558 | 0.22558 | 0.0 | 22.68 Neigh | 0.61064 | 0.61064 | 0.61064 | 0.0 | 61.39 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 2.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 12.90 Other | | 0.007122 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 363 ave 363 max 363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 0.025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.994952969076, Press = 6.33693296057032 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.4 | 32.4 | 32.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 275.25643 -0.060115393 0 142.22305 0.023423984 6.4836552e+09 108000 270.80213 -0.045249186 0 139.93544 0.019700684 7.5947848e+09 Loop time of 1.01135 on 1 procs for 1000 steps with 4000 atoms Performance: 85.430 ns/day, 0.281 hours/ns, 988.778 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17361 | 0.17361 | 0.17361 | 0.0 | 17.17 Neigh | 0.68541 | 0.68541 | 0.68541 | 0.0 | 67.77 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 1.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 12.95 Other | | 0.00747 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 0.022 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.997855444304, Press = 6.27567758632997 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34.66 | 34.66 | 34.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 270.80213 -0.045249186 0 139.93544 0.019700684 7.5947848e+09 109000 271.56281 -0.04545741 0 140.32843 0.016845012 8.8944102e+09 Loop time of 1.00687 on 1 procs for 1000 steps with 4000 atoms Performance: 85.811 ns/day, 0.280 hours/ns, 993.181 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16759 | 0.16759 | 0.16759 | 0.0 | 16.65 Neigh | 0.69103 | 0.69103 | 0.69103 | 0.0 | 68.63 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 1.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12889 | 0.12889 | 0.12889 | 0.0 | 12.80 Other | | 0.007393 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69 Ave neighs/atom = 0.01725 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 273.002392731973, Press = 6.21556905121757 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.81 | 37.81 | 37.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 271.56281 -0.04545741 0 140.32843 0.016845012 8.8944102e+09 110000 264.47194 -0.065394367 0 136.64314 0.014022477 1.0407268e+10 Loop time of 1.41604 on 1 procs for 1000 steps with 4000 atoms Performance: 61.015 ns/day, 0.393 hours/ns, 706.193 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24345 | 0.24345 | 0.24345 | 0.0 | 17.19 Neigh | 0.98907 | 0.98907 | 0.98907 | 0.0 | 69.85 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 0.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 10.50 Other | | 0.02213 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 0.014 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.98945355288, Press = 6.15657778348648 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 40.25 | 40.25 | 40.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 264.47194 -0.065394367 0 136.64314 0.014022477 1.0407268e+10 111000 271.15409 -0.075880584 0 140.08674 0.012285532 1.2175026e+10 Loop time of 1.97995 on 1 procs for 1000 steps with 4000 atoms Performance: 43.637 ns/day, 0.550 hours/ns, 505.062 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41479 | 0.41479 | 0.41479 | 0.0 | 20.95 Neigh | 1.2541 | 1.2541 | 1.2541 | 0.0 | 63.34 Comm | 0.04676 | 0.04676 | 0.04676 | 0.0 | 2.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 11.02 Other | | 0.04617 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 0.012 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.982113932171, Press = 6.09867751128864 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 43.68 | 43.68 | 43.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 271.15409 -0.075880584 0 140.08674 0.012285532 1.2175026e+10 112000 274.3473 -0.059533298 0 141.75369 0.010628682 1.4239306e+10 Loop time of 1.73048 on 1 procs for 1000 steps with 4000 atoms Performance: 49.928 ns/day, 0.481 hours/ns, 577.875 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19651 | 0.19651 | 0.19651 | 0.0 | 11.36 Neigh | 1.285 | 1.285 | 1.285 | 0.0 | 74.25 Comm | 0.031575 | 0.031575 | 0.031575 | 0.0 | 1.82 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21097 | 0.21097 | 0.21097 | 0.0 | 12.19 Other | | 0.006442 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 264 ave 264 max 264 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 = 100 Dangerous builds = 100 flag: Temp = 272.974118175449, Press = 6.04184030576392 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 48.8 | 48.8 | 48.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 274.3473 -0.059533298 0 141.75369 0.010628682 1.4239306e+10 113000 274.477 -0.036317752 0 141.84395 0.0090942303 1.6655202e+10 Loop time of 1.32199 on 1 procs for 1000 steps with 4000 atoms Performance: 65.356 ns/day, 0.367 hours/ns, 756.436 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16716 | 0.16716 | 0.16716 | 0.0 | 12.64 Neigh | 1.0212 | 1.0212 | 1.0212 | 0.0 | 77.25 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 1.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11204 | 0.11204 | 0.11204 | 0.0 | 8.47 Other | | 0.006029 | | | 0.46 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 0.01 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.973145780684, Press = 5.98603958169451 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 52.57 | 52.57 | 52.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 274.477 -0.036317752 0 141.84395 0.0090942303 1.6655202e+10 114000 276.03102 -0.032652641 0 142.6509 0.00781872 1.9483375e+10 Loop time of 1.17865 on 1 procs for 1000 steps with 4000 atoms Performance: 73.304 ns/day, 0.327 hours/ns, 848.429 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14099 | 0.14099 | 0.14099 | 0.0 | 11.96 Neigh | 0.90012 | 0.90012 | 0.90012 | 0.0 | 76.37 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 1.93 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 9.26 Other | | 0.005547 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.982133058319, Press = 5.93124910073912 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 58.26 | 58.26 | 58.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 276.03102 -0.032652641 0 142.6509 0.00781872 1.9483375e+10 115000 272.94801 -0.026582018 0 141.06334 0.0066219634 2.2781482e+10 Loop time of 1.74027 on 1 procs for 1000 steps with 4000 atoms Performance: 49.647 ns/day, 0.483 hours/ns, 574.622 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17572 | 0.17572 | 0.17572 | 0.0 | 10.10 Neigh | 1.4036 | 1.4036 | 1.4036 | 0.0 | 80.66 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 1.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13217 | 0.13217 | 0.13217 | 0.0 | 7.59 Other | | 0.005897 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 225 ave 225 max 225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.983174130758, Press = 5.87744266512799 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 65.15 | 65.15 | 65.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 272.94801 -0.026582018 0 141.06334 0.0066219634 2.2781482e+10 116000 269.50937 -0.019857919 0 139.29259 0.0055908944 2.6605127e+10 Loop time of 1.83641 on 1 procs for 1000 steps with 4000 atoms Performance: 47.048 ns/day, 0.510 hours/ns, 544.542 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18548 | 0.18548 | 0.18548 | 0.0 | 10.10 Neigh | 1.4764 | 1.4764 | 1.4764 | 0.0 | 80.40 Comm | 0.042498 | 0.042498 | 0.042498 | 0.0 | 2.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12533 | 0.12533 | 0.12533 | 0.0 | 6.82 Other | | 0.006641 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 213 ave 213 max 213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.964818006554, Press = 5.82459509632623 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 72.14 | 72.14 | 72.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 269.50937 -0.019857919 0 139.29259 0.0055908944 2.6605127e+10 117000 272.70857 -0.015263176 0 140.95088 0.004842964 3.1081565e+10 Loop time of 2.17305 on 1 procs for 1000 steps with 4000 atoms Performance: 39.760 ns/day, 0.604 hours/ns, 460.182 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18452 | 0.18452 | 0.18452 | 0.0 | 8.49 Neigh | 1.8293 | 1.8293 | 1.8293 | 0.0 | 84.18 Comm | 0.032757 | 0.032757 | 0.032757 | 0.0 | 1.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11984 | 0.11984 | 0.11984 | 0.0 | 5.51 Other | | 0.006574 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 206 ave 206 max 206 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 = 100 Dangerous builds = 100 flag: Temp = 272.957761972351, Press = 5.77268280526471 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 81.99 | 81.99 | 81.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 272.70857 -0.015263176 0 140.95088 0.004842964 3.1081565e+10 118000 272.84926 -0.011022013 0 141.02785 0.0041470595 3.6318637e+10 Loop time of 2.48455 on 1 procs for 1000 steps with 4000 atoms Performance: 34.775 ns/day, 0.690 hours/ns, 402.488 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21648 | 0.21648 | 0.21648 | 0.0 | 8.71 Neigh | 2.0863 | 2.0863 | 2.0863 | 0.0 | 83.97 Comm | 0.042096 | 0.042096 | 0.042096 | 0.0 | 1.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13319 | 0.13319 | 0.13319 | 0.0 | 5.36 Other | | 0.006429 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 198 ave 198 max 198 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 = 100 Dangerous builds = 100 flag: Temp = 272.95920139401, Press = 5.72168198325086 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 92.17 | 92.17 | 92.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 272.84926 -0.011022013 0 141.02785 0.0041470595 3.6318637e+10 119000 275.13359 -0.0056576136 0 142.21401 0.00358063 4.2419988e+10 Loop time of 3.20459 on 1 procs for 1000 steps with 4000 atoms Performance: 26.961 ns/day, 0.890 hours/ns, 312.052 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20312 | 0.20312 | 0.20312 | 0.0 | 6.34 Neigh | 2.5433 | 2.5433 | 2.5433 | 0.0 | 79.36 Comm | 0.24943 | 0.24943 | 0.24943 | 0.0 | 7.78 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17957 | 0.17957 | 0.17957 | 0.0 | 5.60 Other | | 0.02914 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 189 ave 189 max 189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.956155990481, Press = 5.67156940133307 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 103.4 | 103.4 | 103.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 275.13359 -0.0056576136 0 142.21401 0.00358063 4.2419988e+10 120000 275.26899 -0.0019717313 0 142.28768 0.0030670459 4.95512e+10 Loop time of 2.71951 on 1 procs for 1000 steps with 4000 atoms Performance: 31.770 ns/day, 0.755 hours/ns, 367.714 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19623 | 0.19623 | 0.19623 | 0.0 | 7.22 Neigh | 2.3248 | 2.3248 | 2.3248 | 0.0 | 85.49 Comm | 0.038975 | 0.038975 | 0.038975 | 0.0 | 1.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 5.64 Other | | 0.006218 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 179 ave 179 max 179 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 = 272.960929411634, Press = 5.62232288540569 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 117.7 | 117.7 | 117.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 275.26899 -0.0019717313 0 142.28768 0.0030670459 4.95512e+10 121000 275.99704 -0.00097215945 0 142.66502 0.0026341871 5.7847413e+10 Loop time of 3.10812 on 1 procs for 1000 steps with 4000 atoms Performance: 27.798 ns/day, 0.863 hours/ns, 321.738 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 | 0.15744 | 0.15744 | 0.15744 | 0.0 | 5.07 Neigh | 2.7291 | 2.7291 | 2.7291 | 0.0 | 87.81 Comm | 0.050605 | 0.050605 | 0.050605 | 0.0 | 1.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 5.25 Other | | 0.007901 | | | 0.25 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: 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 = 272.958765418151, Press = 5.57392056761869 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 134.6 | 134.6 | 134.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 275.99704 -0.00097215945 0 142.66502 0.0026341871 5.7847413e+10 122000 268.03312 -0.00083858553 0 138.54851 0.0021909626 6.7543045e+10 Loop time of 3.47844 on 1 procs for 1000 steps with 4000 atoms Performance: 24.839 ns/day, 0.966 hours/ns, 287.485 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1671 | 0.1671 | 0.1671 | 0.0 | 4.80 Neigh | 3.1287 | 3.1287 | 3.1287 | 0.0 | 89.95 Comm | 0.053923 | 0.053923 | 0.053923 | 0.0 | 1.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12268 | 0.12268 | 0.12268 | 0.0 | 3.53 Other | | 0.006001 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 161 ave 161 max 161 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 = 272.961020382218, Press = 5.52634152635594 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 152.1 | 152.1 | 152.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 268.03312 -0.00083858553 0 138.54851 0.0021909626 6.7543045e+10 123000 270.742 -0.00053857654 0 139.94907 0.001895695 7.8852818e+10 Loop time of 3.70161 on 1 procs for 1000 steps with 4000 atoms Performance: 23.341 ns/day, 1.028 hours/ns, 270.153 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17091 | 0.17091 | 0.17091 | 0.0 | 4.62 Neigh | 3.3325 | 3.3325 | 3.3325 | 0.0 | 90.03 Comm | 0.068809 | 0.068809 | 0.068809 | 0.0 | 1.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 3.33 Other | | 0.005949 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 156 ave 156 max 156 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 = 272.967227502209, Press = 5.47956532292388 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 175.4 | 175.4 | 175.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 270.742 -0.00053857654 0 139.94907 0.001895695 7.8852818e+10 124000 274.16698 -0.00040609717 0 141.71961 0.0016453564 9.1999717e+10 Loop time of 4.95189 on 1 procs for 1000 steps with 4000 atoms Performance: 17.448 ns/day, 1.376 hours/ns, 201.943 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16543 | 0.16543 | 0.16543 | 0.0 | 3.34 Neigh | 4.4652 | 4.4652 | 4.4652 | 0.0 | 90.17 Comm | 0.16798 | 0.16798 | 0.16798 | 0.0 | 3.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 2.97 Other | | 0.006071 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 149 ave 149 max 149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.966017220837, Press = 5.43357207525049 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 201.2 | 201.2 | 201.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 274.16698 -0.00040609717 0 141.71961 0.0016453564 9.1999717e+10 125000 270.61753 -0.00042294664 0 139.88484 0.0013914427 1.0737959e+11 Loop time of 4.74585 on 1 procs for 1000 steps with 4000 atoms Performance: 18.205 ns/day, 1.318 hours/ns, 210.710 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 | 0.15954 | 0.15954 | 0.15954 | 0.0 | 3.36 Neigh | 4.346 | 4.346 | 4.346 | 0.0 | 91.57 Comm | 0.08853 | 0.08853 | 0.08853 | 0.0 | 1.87 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14599 | 0.14599 | 0.14599 | 0.0 | 3.08 Other | | 0.005797 | | | 0.12 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: 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 = 272.972385131731, Press = 5.38834267728188 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 229.7 | 229.7 | 229.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 270.61753 -0.00042294664 0 139.88484 0.0013914427 1.0737959e+11 126000 267.36054 -0.00049816318 0 138.20119 0.0011785673 1.2524873e+11 Loop time of 5.54528 on 1 procs for 1000 steps with 4000 atoms Performance: 15.581 ns/day, 1.540 hours/ns, 180.334 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1735 | 0.1735 | 0.1735 | 0.0 | 3.13 Neigh | 5.1528 | 5.1528 | 5.1528 | 0.0 | 92.92 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 1.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11151 | 0.11151 | 0.11151 | 0.0 | 2.01 Other | | 0.005744 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 141 ave 141 max 141 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 = 272.971990909275, Press = 5.34385842830941 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 264.7 | 264.7 | 264.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 267.36054 -0.00049816318 0 138.20119 0.0011785673 1.2524873e+11 127000 271.66011 -0.00062320378 0 140.42356 0.0010270979 1.4603043e+11 Loop time of 6.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 13.814 ns/day, 1.737 hours/ns, 159.882 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22965 | 0.22965 | 0.22965 | 0.0 | 3.67 Neigh | 5.7755 | 5.7755 | 5.7755 | 0.0 | 92.34 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 1.85 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 2.05 Other | | 0.005459 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 138 ave 138 max 138 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 = 272.969104362746, Press = 5.300101304821 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 309.5 | 309.5 | 309.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 271.66011 -0.00062320378 0 140.42356 0.0010270979 1.4603043e+11 128000 273.13094 -0.00082761731 0 141.18365 0.00088544429 1.7030883e+11 Loop time of 6.23292 on 1 procs for 1000 steps with 4000 atoms Performance: 13.862 ns/day, 1.731 hours/ns, 160.438 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14752 | 0.14752 | 0.14752 | 0.0 | 2.37 Neigh | 5.8034 | 5.8034 | 5.8034 | 0.0 | 93.11 Comm | 0.14585 | 0.14585 | 0.14585 | 0.0 | 2.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 2.10 Other | | 0.005273 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 135 ave 135 max 135 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 = 272.972266817021, Press = 5.25705383335649 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 354.9 | 354.9 | 354.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 273.13094 -0.00082761731 0 141.18365 0.00088544429 1.7030883e+11 129000 275.38134 -0.0011948449 0 142.34653 0.00076577527 1.9854432e+11 Loop time of 8.16399 on 1 procs for 1000 steps with 4000 atoms Performance: 10.583 ns/day, 2.268 hours/ns, 122.489 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14809 | 0.14809 | 0.14809 | 0.0 | 1.81 Neigh | 7.7274 | 7.7274 | 7.7274 | 0.0 | 94.65 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 1.90 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.56 Other | | 0.005606 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 128 ave 128 max 128 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 = 272.971421175869, Press = 5.21469900588978 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 407.3 | 407.3 | 407.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 275.38134 -0.0011948449 0 142.34653 0.00076577527 1.9854432e+11 130000 272.41839 -0.0019737629 0 140.81417 0.00064982486 2.3145011e+11 Loop time of 8.22467 on 1 procs for 1000 steps with 4000 atoms Performance: 10.505 ns/day, 2.285 hours/ns, 121.585 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16627 | 0.16627 | 0.16627 | 0.0 | 2.02 Neigh | 7.7512 | 7.7512 | 7.7512 | 0.0 | 94.24 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 2.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.45 Other | | 0.005425 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 121 ave 121 max 121 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 = 272.972510763713, Press = 5.17302038734794 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 475.8 | 475.8 | 475.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 272.41839 -0.0019737629 0 140.81417 0.00064982486 2.3145011e+11 131000 277.27972 -0.0042297894 0 143.3248 0.00056747467 2.6975564e+11 Loop time of 8.96879 on 1 procs for 1000 steps with 4000 atoms Performance: 9.633 ns/day, 2.491 hours/ns, 111.498 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13323 | 0.13323 | 0.13323 | 0.0 | 1.49 Neigh | 8.5376 | 8.5376 | 8.5376 | 0.0 | 95.19 Comm | 0.18569 | 0.18569 | 0.18569 | 0.0 | 2.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 1.19 Other | | 0.005359 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 112 ave 112 max 112 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 = 272.974221121868, Press = 5.13200201754049 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 542.8 | 542.8 | 542.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 277.27972 -0.0042297894 0 143.3248 0.00056747467 2.6975564e+11 132000 264.67457 -0.016577128 0 136.7967 0.00046480662 3.1432751e+11 Loop time of 10.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 8.355 ns/day, 2.872 hours/ns, 96.704 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13615 | 0.13615 | 0.13615 | 0.0 | 1.32 Neigh | 9.8586 | 9.8586 | 9.8586 | 0.0 | 95.34 Comm | 0.23153 | 0.23153 | 0.23153 | 0.0 | 2.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.05 Other | | 0.005578 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 108 ave 108 max 108 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 = 272.971458308903, Press = 5.09162841516325 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 632.9 | 632.9 | 632.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 264.67457 -0.016577128 0 136.7967 0.00046480662 3.1432751e+11 133000 272.99609 -0.014498341 0 141.10027 0.00041167129 3.6605692e+11 Loop time of 11.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 7.244 ns/day, 3.313 hours/ns, 83.838 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16374 | 0.16374 | 0.16374 | 0.0 | 1.37 Neigh | 11.378 | 11.378 | 11.378 | 0.0 | 95.39 Comm | 0.27688 | 0.27688 | 0.27688 | 0.0 | 2.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.87 Other | | 0.005112 | | | 0.04 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: 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 = 272.964962538867, Press = 5.05188458200114 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 732.7 | 732.7 | 732.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 272.99609 -0.014498341 0 141.10027 0.00041167129 3.6605692e+11 134000 272.78663 -0.0032733734 0 141.00322 0.00035317926 4.2641653e+11 Loop time of 14.6504 on 1 procs for 1000 steps with 4000 atoms Performance: 5.897 ns/day, 4.070 hours/ns, 68.258 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14422 | 0.14422 | 0.14422 | 0.0 | 0.98 Neigh | 13.997 | 13.997 | 13.997 | 0.0 | 95.54 Comm | 0.39714 | 0.39714 | 0.39714 | 0.0 | 2.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10669 | 0.10669 | 0.10669 | 0.0 | 0.73 Other | | 0.005379 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 106 ave 106 max 106 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 = 272.964551465422, Press = 5.01275597613813 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 855.1 | 855.1 | 855.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 272.78663 -0.0032733734 0 141.00322 0.00035317926 4.2641653e+11 135000 274.70668 -0.0011967849 0 141.99779 0.00030543423 4.9656463e+11 Loop time of 16.0124 on 1 procs for 1000 steps with 4000 atoms Performance: 5.396 ns/day, 4.448 hours/ns, 62.452 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.86 Neigh | 15.407 | 15.407 | 15.407 | 0.0 | 96.22 Comm | 0.35168 | 0.35168 | 0.35168 | 0.0 | 2.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.69 Other | | 0.005589 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 97 ave 97 max 97 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 = 272.96059617995, Press = 4.97422846734175 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 986.3 | 986.3 | 986.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 274.70668 -0.0011967849 0 141.99779 0.00030543423 4.9656463e+11 136000 274.34729 -0.00055942959 0 141.81266 0.00026190669 5.783411e+11 Loop time of 20.9479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.819 hours/ns, 47.737 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18187 | 0.18187 | 0.18187 | 0.0 | 0.87 Neigh | 20.111 | 20.111 | 20.111 | 0.0 | 96.01 Comm | 0.54136 | 0.54136 | 0.54136 | 0.0 | 2.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.51 Other | | 0.005446 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 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 = 272.96346042918, Press = 4.93628837044321 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1136 | 1136 | 1136 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 274.34729 -0.00055942959 0 141.81266 0.00026190669 5.783411e+11 137000 270.05811 -0.00030954388 0 139.59578 0.00022156517 6.7295796e+11 Loop time of 22.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 3.761 ns/day, 6.381 hours/ns, 43.532 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.56 Neigh | 22.269 | 22.269 | 22.269 | 0.0 | 96.94 Comm | 0.46754 | 0.46754 | 0.46754 | 0.0 | 2.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.44 Other | | 0.005185 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 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 = 272.951989764852, Press = 4.89892237501788 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1327 | 1327 | 1327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 270.05811 -0.00030954388 0 139.59578 0.00022156517 6.7295796e+11 138000 273.39825 -0.00017661144 0 141.32247 0.00019271823 7.8326079e+11 Loop time of 29.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.907 ns/day, 8.257 hours/ns, 33.641 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.50 Neigh | 28.86 | 28.86 | 28.86 | 0.0 | 97.09 Comm | 0.58413 | 0.58413 | 0.58413 | 0.0 | 1.97 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.42 Other | | 0.005577 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 85 ave 85 max 85 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 = 272.948276839226, Press = 4.86211760376299 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1533 | 1533 | 1533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 273.39825 -0.00017661144 0 141.32247 0.00019271823 7.8326079e+11 139000 273.51909 -9.2852332e-05 0 141.38502 0.0001656301 9.1176436e+11 Loop time of 30.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.192 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17841 | 0.17841 | 0.17841 | 0.0 | 0.59 Neigh | 29.085 | 29.085 | 29.085 | 0.0 | 96.54 Comm | 0.58429 | 0.58429 | 0.58429 | 0.0 | 1.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26156 | 0.26156 | 0.26156 | 0.0 | 0.87 Other | | 0.01893 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 81 ave 81 max 81 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 = 272.948262094958, Press = 4.82586153237202 Setting up Verlet run ... Unit style : metal Current step : 139000 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 139000 273.51909 -9.2852332e-05 0 141.38502 0.0001656301 9.1176436e+11 140000 277.48784 -4.3961056e-05 0 143.43656 0.00014434782 1.061374e+12 Loop time of 34.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.473 hours/ns, 29.322 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13648 | 0.13648 | 0.13648 | 0.0 | 0.40 Neigh | 32.197 | 32.197 | 32.197 | 0.0 | 94.41 Comm | 1.6564 | 1.6564 | 1.6564 | 0.0 | 4.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.32 Other | | 0.00511 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 78 ave 78 max 78 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 = 272.953295850247, Press = 4.79014200703316 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2069 | 2069 | 2069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 277.48784 -4.3961056e-05 0 143.43656 0.00014434782 1.061374e+12 141000 270.17055 -1.9560197e-05 0 139.6542 0.00012078924 1.2349367e+12 Loop time of 82.5234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.923 hours/ns, 12.118 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29613 | 0.29613 | 0.29613 | 0.0 | 0.36 Neigh | 80.78 | 80.78 | 80.78 | 0.0 | 97.89 Comm | 1.2578 | 1.2578 | 1.2578 | 0.0 | 1.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 0.22 Other | | 0.005482 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 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 = 272.949371544864, Press = 4.75494721959474 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2411 | 2411 | 2411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 270.17055 -1.9560197e-05 0 139.6542 0.00012078924 1.2349367e+12 142000 273.02767 -7.8142381e-06 0 141.13109 0.00010496998 1.4360732e+12 Loop time of 69.6274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.341 hours/ns, 14.362 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22983 | 0.22983 | 0.22983 | 0.0 | 0.33 Neigh | 67.748 | 67.748 | 67.748 | 0.0 | 97.30 Comm | 1.4356 | 1.4356 | 1.4356 | 0.0 | 2.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20892 | 0.20892 | 0.20892 | 0.0 | 0.30 Other | | 0.005015 | | | 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: 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 = 272.941266630734, Press = 4.72026571370765 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2781 | 2781 | 2781 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 273.02767 -7.8142381e-06 0 141.13109 0.00010496998 1.4360732e+12 143000 274.79898 -2.3087285e-06 0 142.0467 9.0846716e-05 1.6700942e+12 Loop time of 78.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.768 hours/ns, 12.761 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18602 | 0.18602 | 0.18602 | 0.0 | 0.24 Neigh | 75.789 | 75.789 | 75.789 | 0.0 | 96.72 Comm | 2.2235 | 2.2235 | 2.2235 | 0.0 | 2.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.20 Other | | 0.005024 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 66 ave 66 max 66 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 = 272.935078645965, Press = 4.68608636068044 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3238 | 3238 | 3238 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 274.79898 -2.3087285e-06 0 142.0467 9.0846716e-05 1.6700942e+12 144000 273.95077 -4.9823675e-07 0 141.60825 7.7868517e-05 1.9424316e+12 Loop time of 101.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.275 hours/ns, 9.824 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.16 Neigh | 99.111 | 99.111 | 99.111 | 0.0 | 97.37 Comm | 2.2069 | 2.2069 | 2.2069 | 0.0 | 2.17 Output | 1.812e-