LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 Created orthogonal box = (0 0 0) to (48.4092 48.4092 48.4092) 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 = 14.5439 ghost atom cutoff = 14.5439 binsize = 7.27195, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -4418.1643 0 -4276.97 1329.3884 113444.29 1000 276.50498 -4259.8251 0 -4116.8965 853.56215 116309.06 Loop time of 27.8371 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.733 hours/ns, 35.923 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.425 | 27.425 | 27.425 | 0.0 | 98.52 Neigh | 0.058364 | 0.058364 | 0.058364 | 0.0 | 0.21 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22512 | 0.22512 | 0.22512 | 0.0 | 0.81 Other | | 0.02031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11298 ave 11298 max 11298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13588e+06 ave 1.13588e+06 max 1.13588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135879 Ave neighs/atom = 283.97 Neighbor list builds = 1 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) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 276.50498 -4259.8251 0 -4116.8965 853.56215 116309.06 2000 271.24909 -4275.6667 0 -4135.455 -42.735483 116238.69 Loop time of 27.2776 on 1 procs for 1000 steps with 4000 atoms Performance: 3.167 ns/day, 7.577 hours/ns, 36.660 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.904 | 26.904 | 26.904 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096367 | 0.096367 | 0.096367 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22587 | 0.22587 | 0.22587 | 0.0 | 0.83 Other | | 0.05099 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11403 ave 11403 max 11403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13464e+06 ave 1.13464e+06 max 1.13464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134640 Ave neighs/atom = 283.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 271.24909 -4275.6667 0 -4135.455 -42.735483 116238.69 3000 274.37365 -4265.5617 0 -4123.7349 -65.998689 116429.47 Loop time of 22.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.773 ns/day, 6.360 hours/ns, 43.673 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP treads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.279 | 25.279 | 25.279 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097433 | 0.097433 | 0.097433 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.75 Other | | 0.02038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11322 ave 11322 max 11322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13316e+06 ave 1.13316e+06 max 1.13316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133156 Ave neighs/atom = 283.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 294.26411 -4253.4736 0 -4101.3651 -0.45728877 116658.72 4000 287.87032 -4261.8281 0 -4113.0247 -210.24738 116553.43 Loop time of 27.0483 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.513 hours/ns, 36.971 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 | 26.648 | 26.648 | 26.648 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097239 | 0.097239 | 0.097239 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27148 | 0.27148 | 0.27148 | 0.0 | 1.00 Other | | 0.03194 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11326 ave 11326 max 11326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1318e+06 ave 1.1318e+06 max 1.1318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131804 Ave neighs/atom = 282.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 287.87032 -4261.8281 0 -4113.0247 -210.24738 116553.43 5000 299.87008 -4256.6856 0 -4101.6794 -70.573888 116623.38 Loop time of 26.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.474 | 26.474 | 26.474 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057185 | 0.057185 | 0.057185 | 0.0 | 0.21 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27369 | 0.27369 | 0.27369 | 0.0 | 1.02 Other | | 0.07935 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11346 ave 11346 max 11346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13236e+06 ave 1.13236e+06 max 1.13236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132359 Ave neighs/atom = 283.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 298.891281622677, Press = -26.5195495949448 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 299.87008 -4256.6856 0 -4101.6794 -70.573888 116623.38 6000 288.37907 -4259.9263 0 -4110.8599 205.37543 116482.78 Loop time of 27.0577 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.516 hours/ns, 36.958 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.768 | 26.768 | 26.768 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05263 | 0.05263 | 0.05263 | 0.0 | 0.19 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.2172 | 0.2172 | 0.2172 | 0.0 | 0.80 Other | | 0.01973 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11270 ave 11270 max 11270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13188e+06 ave 1.13188e+06 max 1.13188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131876 Ave neighs/atom = 282.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225720774154, Press = -5.67158705778834 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 288.37907 -4259.9263 0 -4110.8599 205.37543 116482.78 7000 294.6677 -4256.1685 0 -4103.8514 -1.8777258 116608.36 Loop time of 26.8406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.257 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.484 | 26.484 | 26.484 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044323 | 0.044323 | 0.044323 | 0.0 | 0.17 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.28015 | 0.28015 | 0.28015 | 0.0 | 1.04 Other | | 0.03203 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11366 ave 11366 max 11366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13233e+06 ave 1.13233e+06 max 1.13233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132334 Ave neighs/atom = 283.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351087193416, Press = -14.9991157109708 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 294.6677 -4256.1685 0 -4103.8514 -1.8777258 116608.36 8000 293.72762 -4259.2962 0 -4107.465 -702.47011 116721.52 Loop time of 18.1736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.048 hours/ns, 55.025 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.933 | 17.933 | 17.933 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057472 | 0.057472 | 0.057472 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.81 Other | | 0.03503 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11230 ave 11230 max 11230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13152e+06 ave 1.13152e+06 max 1.13152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131521 Ave neighs/atom = 282.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.162635752316, Press = -5.41486433034809 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 293.72762 -4259.2962 0 -4107.465 -702.47011 116721.52 9000 298.02884 -4255.8484 0 -4101.7939 -243.29938 116681.54 Loop time of 20.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.225 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063757 | 0.063757 | 0.063757 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17511 | 0.17511 | 0.17511 | 0.0 | 0.86 Other | | 0.03945 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11221 ave 11221 max 11221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13036e+06 ave 1.13036e+06 max 1.13036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130360 Ave neighs/atom = 282.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.798055729109, Press = -4.08579889864252 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 298.02884 -4255.8484 0 -4101.7939 -243.29938 116681.54 10000 289.2305 -4257.909 0 -4108.4024 -75.674197 116588.77 Loop time of 30.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.948 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.887 | 29.887 | 29.887 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08388 | 0.08388 | 0.08388 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.31189 | 0.31189 | 0.31189 | 0.0 | 1.03 Other | | 0.0682 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11166 ave 11166 max 11166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13034e+06 ave 1.13034e+06 max 1.13034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130345 Ave neighs/atom = 282.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.652877712742, Press = -0.792746178268335 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 289.2305 -4257.909 0 -4108.4024 -75.674197 116588.77 11000 295.4089 -4253.9504 0 -4101.2502 -152.17471 116687.35 Loop time of 28.6933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.011 ns/day, 7.970 hours/ns, 34.851 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.388 | 28.388 | 28.388 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17182 | 0.17182 | 0.17182 | 0.0 | 0.60 Other | | 0.01921 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11247 ave 11247 max 11247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13113e+06 ave 1.13113e+06 max 1.13113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131130 Ave neighs/atom = 282.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.837014770728, Press = 0.103181169485608 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 295.4089 -4253.9504 0 -4101.2502 -152.17471 116687.35 12000 292.43225 -4259.9616 0 -4108.8001 -274.63467 116606.08 Loop time of 26.7016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.451 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.403 | 26.403 | 26.403 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093365 | 0.093365 | 0.093365 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18581 | 0.18581 | 0.18581 | 0.0 | 0.70 Other | | 0.01903 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11232 ave 11232 max 11232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13058e+06 ave 1.13058e+06 max 1.13058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130583 Ave neighs/atom = 282.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.89687513141, Press = 1.04770096678163 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 292.43225 -4259.9616 0 -4108.8001 -274.63467 116606.08 13000 290.57168 -4255.5886 0 -4105.3889 -494.08604 116737.18 Loop time of 28.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.070 ns/day, 7.817 hours/ns, 35.535 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.854 | 27.854 | 27.854 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068801 | 0.068801 | 0.068801 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19857 | 0.19857 | 0.19857 | 0.0 | 0.71 Other | | 0.01928 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11191 ave 11191 max 11191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13139e+06 ave 1.13139e+06 max 1.13139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131387 Ave neighs/atom = 282.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.935156547378, Press = 0.0470230420049534 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 290.57168 -4255.5886 0 -4105.3889 -494.08604 116737.18 14000 284.52364 -4257.693 0 -4110.6195 -416.53293 116672.31 Loop time of 31.2736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.976 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.821 | 30.821 | 30.821 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070718 | 0.070718 | 0.070718 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.36191 | 0.36191 | 0.36191 | 0.0 | 1.16 Other | | 0.0202 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1308e+06 ave 1.1308e+06 max 1.1308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130796 Ave neighs/atom = 282.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.84469176992, Press = 1.85421142148889 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 284.52364 -4257.693 0 -4110.6195 -416.53293 116672.31 15000 293.1565 -4255.7763 0 -4104.2404 -114.57213 116640.71 Loop time of 29.1638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.963 ns/day, 8.101 hours/ns, 34.289 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.757 | 28.757 | 28.757 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044079 | 0.044079 | 0.044079 | 0.0 | 0.15 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.32491 | 0.32491 | 0.32491 | 0.0 | 1.11 Other | | 0.03745 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11249 ave 11249 max 11249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13132e+06 ave 1.13132e+06 max 1.13132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131319 Ave neighs/atom = 282.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.745244111015, Press = 1.83779224198228 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 293.1565 -4255.7763 0 -4104.2404 -114.57213 116640.71 16000 291.54006 -4260.9585 0 -4110.2581 -93.125885 116545.18 Loop time of 27.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.019 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.284 | 27.284 | 27.284 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.31244 | 0.31244 | 0.31244 | 0.0 | 1.13 Other | | 0.05618 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11327 ave 11327 max 11327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13211e+06 ave 1.13211e+06 max 1.13211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132110 Ave neighs/atom = 283.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.675410058123, Press = 1.73735894620981 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TE_mol TotEng Press Volume 16000 272.2583 -4269.5904 0 -4128.857 -178.70054 116385.19 17000 276.22248 -4269.5581 0 -4126.7756 -573.80031 116485.1 Loop time of 33.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.281 hours/ns, 29.931 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.992 | 32.992 | 32.992 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096533 | 0.096533 | 0.096533 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23495 | 0.23495 | 0.23495 | 0.0 | 0.70 Other | | 0.08735 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11377 ave 11377 max 11377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13392e+06 ave 1.13392e+06 max 1.13392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133919 Ave neighs/atom = 283.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.772423364698, Press = -1.47841970275235 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 276.22248 -4269.5581 0 -4126.7756 -573.80031 116485.1 18000 268.37625 -4266.2882 0 -4127.5615 -286.22018 116461.74 Loop time of 31.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.739 ns/day, 8.762 hours/ns, 31.701 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.17 | 31.17 | 31.17 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087454 | 0.087454 | 0.087454 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23266 | 0.23266 | 0.23266 | 0.0 | 0.74 Other | | 0.05434 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11358 ave 11358 max 11358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13302e+06 ave 1.13302e+06 max 1.13302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133022 Ave neighs/atom = 283.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.691109272535, Press = -2.09187647386073 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 268.37625 -4266.2882 0 -4127.5615 -286.22018 116461.74 19000 265.64624 -4269.1218 0 -4131.8063 148.39046 116303.5 Loop time of 30.1808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.134 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.759 | 29.759 | 29.759 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056443 | 0.056443 | 0.056443 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31337 | 0.31337 | 0.31337 | 0.0 | 1.04 Other | | 0.0523 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11333 ave 11333 max 11333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13338e+06 ave 1.13338e+06 max 1.13338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133382 Ave neighs/atom = 283.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.680628700808, Press = -1.39454889554233 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 265.64624 -4269.1218 0 -4131.8063 148.39046 116303.5 20000 276.20804 -4269.2814 0 -4126.5064 176.37117 116304.16 Loop time of 27.7639 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.018 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.354 | 27.354 | 27.354 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091794 | 0.091794 | 0.091794 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.28253 | 0.28253 | 0.28253 | 0.0 | 1.02 Other | | 0.03598 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11333 ave 11333 max 11333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13413e+06 ave 1.13413e+06 max 1.13413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134134 Ave neighs/atom = 283.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600843556947, Press = -0.277625538507485 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 276.20804 -4269.2814 0 -4126.5064 176.37117 116304.16 21000 274.76127 -4270.8583 0 -4128.8311 294.5185 116243.03 Loop time of 27.4498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.148 ns/day, 7.625 hours/ns, 36.430 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.054 | 27.054 | 27.054 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 0.93 Other | | 0.04152 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11313 ave 11313 max 11313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13371e+06 ave 1.13371e+06 max 1.13371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133711 Ave neighs/atom = 283.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559748736996, Press = -0.482428744375876 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 274.76127 -4270.8583 0 -4128.8311 294.5185 116243.03 22000 271.84553 -4265.6525 0 -4125.1324 484.62142 116288.72 Loop time of 27.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.506 hours/ns, 37.007 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 | 26.612 | 26.612 | 26.612 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23988 | 0.23988 | 0.23988 | 0.0 | 0.86 Other | | 0.04806 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11342 ave 11342 max 11342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13459e+06 ave 1.13459e+06 max 1.13459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134590 Ave neighs/atom = 283.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.662613646383, Press = -0.582213488830116 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 298.2008 -4257.9756 0 -4103.8323 200.16502 116528.95 23000 293.56322 -4258.1971 0 -4106.451 74.508672 116551.53 Loop time of 28.3476 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.874 hours/ns, 35.276 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.023 | 28.023 | 28.023 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066428 | 0.066428 | 0.066428 | 0.0 | 0.23 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22556 | 0.22556 | 0.22556 | 0.0 | 0.80 Other | | 0.033 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13273e+06 ave 1.13273e+06 max 1.13273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132729 Ave neighs/atom = 283.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.717729785864, Press = -0.173015246586521 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 293.56322 -4258.1971 0 -4106.451 74.508672 116551.53 24000 295.20783 -4256.6715 0 -4104.0753 -389.79339 116693.42 Loop time of 28.9578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.984 ns/day, 8.044 hours/ns, 34.533 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.516 | 28.516 | 28.516 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29661 | 0.29661 | 0.29661 | 0.0 | 1.02 Other | | 0.01955 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11249 ave 11249 max 11249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13187e+06 ave 1.13187e+06 max 1.13187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131873 Ave neighs/atom = 282.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.73711744266, Press = -0.37290553653513 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 295.20783 -4256.6715 0 -4104.0753 -389.79339 116693.42 25000 290.66694 -4258.209 0 -4107.96 -182.95366 116612.17 Loop time of 29.1899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.960 ns/day, 8.108 hours/ns, 34.258 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.77 | 28.77 | 28.77 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 0.86 Other | | 0.04822 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11252 ave 11252 max 11252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13075e+06 ave 1.13075e+06 max 1.13075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130750 Ave neighs/atom = 282.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.761385312258, Press = 0.0314684674113968 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 290.66694 -4258.209 0 -4107.96 -182.95366 116612.17 26000 298.09947 -4257.9912 0 -4103.9003 272.21401 116511.24 Loop time of 28.8398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.674 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.387 | 28.387 | 28.387 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084464 | 0.084464 | 0.084464 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.30686 | 0.30686 | 0.30686 | 0.0 | 1.06 Other | | 0.06132 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11192 ave 11192 max 11192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13105e+06 ave 1.13105e+06 max 1.13105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131050 Ave neighs/atom = 282.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.741436486888, Press = -0.319365585041768 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 298.09947 -4257.9912 0 -4103.9003 272.21401 116511.24 27000 296.80851 -4259.6686 0 -4106.245 246.4485 116487.56 Loop time of 26.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.361 hours/ns, 37.736 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.214 | 26.214 | 26.214 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079456 | 0.079456 | 0.079456 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18766 | 0.18766 | 0.18766 | 0.0 | 0.71 Other | | 0.01958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11242 ave 11242 max 11242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13187e+06 ave 1.13187e+06 max 1.13187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131872 Ave neighs/atom = 282.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.712220002917, Press = -0.417272678433983 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocatio) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 252.98577 -4281.3212 0 -4150.55 232.69912 116047.49 28000 251.67355 -4281.0459 0 -4150.953 -238.30898 116163.61 Loop time of 28.826 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.007 hours/ns, 34.691 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.335 | 28.335 | 28.335 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.48 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.31739 | 0.31739 | 0.31739 | 0.0 | 1.10 Other | | 0.03618 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11397 ave 11397 max 11397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13575e+06 ave 1.13575e+06 max 1.13575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135752 Ave neighs/atom = 283.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.559111420132, Press = -0.0961571947556745 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 251.67355 -4281.0459 0 -4150.953 -238.30898 116163.61 29000 253.27997 -4279.2878 0 -4148.3645 -16.242573 116142.24 Loop time of 29.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.143 hours/ns, 34.113 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19841 | 0.19841 | 0.19841 | 0.0 | 0.68 Other | | 0.04443 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11399 ave 11399 max 11399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13468e+06 ave 1.13468e+06 max 1.13468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134682 Ave neighs/atom = 283.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.567060737882, Press = -0.0516436027170802 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.27997 -4279.2878 0 -4148.3645 -16.242573 116142.24 30000 253.04619 -4282.0494 0 -4151.247 570.85789 115952.79 Loop time of 26.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.225 ns/day, 7.441 hours/ns, 37.331 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.404 | 26.404 | 26.404 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2556 | 0.2556 | 0.2556 | 0.0 | 0.95 Other | | 0.02041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11461 ave 11461 max 11461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13554e+06 ave 1.13554e+06 max 1.13554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135538 Ave neighs/atom = 283.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.606846535604, Press = 0.648385654044836 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.04619 -4282.0494 0 -4151.247 570.85789 115952.79 31000 253.2084 -4279.986 0 -4149.0997 -487.14834 116248.5 Loop time of 22.5723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.270 hours/ns, 44.302 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.203 | 22.203 | 22.203 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22688 | 0.22688 | 0.22688 | 0.0 | 1.01 Other | | 0.02 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11487 ave 11487 max 11487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13695e+06 ave 1.13695e+06 max 1.13695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136948 Ave neighs/atom = 284.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.596187841323, Press = 1.00527494512026 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.2084 -4279.986 0 -4149.0997 -487.14834 116248.5 32000 250.76752 -4280.2026 0 -4150.578 -252.79083 116184.83 Loop time of 20.947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.819 hours/ns, 47.739 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.666 | 20.666 | 20.666 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.78 Other | | 0.02819 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11354 ave 11354 max 11354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13404e+06 ave 1.13404e+06 max 1.13404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134035 Ave neighs/atom = 283.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.614443440631, Press = -0.606919715046878 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 250.76752 -4280.2026 0 -4150.578 -252.79083 116184.83 33000 255.32298 -4280.3177 0 -4148.3383 511.95404 115999.05 Loop time of 21.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.091 ns/day, 5.867 hours/ns, 47.349 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 | 20.892 | 20.892 | 20.892 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059056 | 0.059056 | 0.059056 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.70 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11344 ave 11344 max 11344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1345e+06 ave 1.1345e+06 max 1.1345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134502 Ave neighs/atom = 283.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.616423253473, Press = 0.384225127735736 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 255.32298 -4280.3177 0 -4148.3383 511.95404 115999.05 34000 250.8422 -4280.6699 0 -4151.0068 -439.25068 116220.68 Loop time of 20.8556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.143 ns/day, 5.793 hours/ns, 47.949 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.595 | 20.595 | 20.595 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09223 | 0.09223 | 0.09223 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.71 Other | | 0.02047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11294 ave 11294 max 11294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13592e+06 ave 1.13592e+06 max 1.13592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135918 Ave neighs/atom = 283.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.662995927854, Press = 0.312173290598582 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 250.8422 -4280.6699 0 -4151.0068 -439.25068 116220.68 35000 254.72255 -4278.9554 0 -4147.2864 296.84813 116075.66 Loop time of 15.1328 on 1 procs for 1000 steps with 4000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.081 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.945 | 14.945 | 14.945 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056508 | 0.056508 | 0.056508 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.75 Other | | 0.01889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13367e+06 ave 1.13367e+06 max 1.13367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133674 Ave neighs/atom = 283.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.648713143431, Press = -0.175959858220411 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 254.72255 -4278.9554 0 -4147.2864 296.84813 116075.66 36000 252.05345 -4282.1423 0 -4151.853 208.92871 116039.27 Loop time of 16.3663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.279 ns/day, 4.546 hours/ns, 61.101 timesteps/s 84.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.162 | 16.162 | 16.162 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057627 | 0.057627 | 0.057627 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.77 Other | | 0.01988 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13529e+06 ave 1.13529e+06 max 1.13529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135288 Ave neighs/atom = 283.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.660522412668, Press = 0.780284568147409 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.05345 -4282.1423 0 -4151.853 208.92871 116039.27 37000 254.35575 -4278.816 0 -4147.3366 -599.46009 116296.43 Loop time of 16.1235 on 1 procs for 1000 steps with 4000 atoms Performance: 5.359 ns/day, 4.479 hours/ns, 62.021 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.934 | 15.934 | 15.934 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0456 | 0.0456 | 0.0456 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.77 Other | | 0.01938 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11319 ave 11319 max 11319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13565e+06 ave 1.13565e+06 max 1.13565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135648 Ave neighs/atom = 283.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.642839009631, Press = 0.273030792537246 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 254.35575 -4278.816 0 -4147.3366 -599.46009 116296.43 38000 250.59235 -4281.4516 0 -4151.9175 494.05713 115977.76 Loop time of 19.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.469 hours/ns, 50.794 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061033 | 0.061033 | 0.061033 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.72 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11204 ave 11204 max 11204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13356e+06 ave 1.13356e+06 max 1.13356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133555 Ave neighs/atom = 283.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.654533376981, Press = -0.308310104530345 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 250.59235 -4281.4516 0 -4151.9175 494.05713 115977.76 39000 256.71122 -4281.3445 0 -4148.6475 46.626594 116098.62 Loop time of 22.6333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.183 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 | 22.3 | 22.3 | 22.3 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059216 | 0.059216 | 0.059216 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24055 | 0.24055 | 0.24055 | 0.0 | 1.06 Other | | 0.03325 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11325 ave 11325 max 11325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13631e+06 ave 1.13631e+06 max 1.13631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136310 Ave neighs/atom = 284.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.687770500504, Press = 0.311366928195638 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 256.71122 -4281.3445 0 -4148.6475 46.626594 116098.62 40000 255.09181 -4280.1935 0 -4148.3336 -490.67887 116245.72 Loop time of 22.7166 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.310 hours/ns, 44.021 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.41 | 22.41 | 22.41 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087849 | 0.087849 | 0.087849 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18737 | 0.18737 | 0.18737 | 0.0 | 0.82 Other | | 0.03177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11398 ave 11398 max 11398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13524e+06 ave 1.13524e+06 max 1.13524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135238 Ave neighs/atom = 283.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.659390397862, Press = 0.194371300985945 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 255.09181 -4280.1935 0 -4148.3336 -490.67887 116245.72 41000 256.12293 -4278.9317 0 -4146.5388 -217.20852 116207.02 Loop time of 17.4213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.959 ns/day, 4.839 hours/ns, 57.401 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 | 17.187 | 17.187 | 17.187 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050055 | 0.050055 | 0.050055 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.95 Other | | 0.0196 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11352 ave 11352 max 11352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13393e+06 ave 1.13393e+06 max 1.13393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133927 Ave neighs/atom = 283.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.644136065989, Press = -0.0504269079301035 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 256.12293 -4278.9317 0 -4146.5388 -217.20852 116207.02 42000 252.11295 -4282.2098 0 -4151.8897 32.758807 116075.63 Loop time of 20.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.825 hours/ns, 47.691 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 | 20.709 | 20.709 | 20.709 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069446 | 0.069446 | 0.069446 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 0.81 Other | | 0.01954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11364 ave 11364 max 11364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13456e+06 ave 1.13456e+06 max 1.13456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134557 Ave neighs/atom = 283.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.668274014548, Press = 0.241955189301644 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 252.11295 -4282.2098 0 -4151.8897 32.758807 116075.63 43000 249.87509 -4283.3297 0 -4154.1664 -116.53286 116091.7 Loop time of 19.6782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.391 ns/day, 5.466 hours/ns, 50.818 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 0.94 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11484 ave 11484 max 11484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1363e+06 ave 1.1363e+06 max 1.1363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136296 Ave neighs/atom = 284.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.652568777768, Press = 0.152406520832141 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 249.87509 -4283.3297 0 -4154.1664 -116.53286 116091.7 44000 259.49608 -4281.7431 0 -4147.6066 -452.30817 116213.85 Loop time of 17.7304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.873 ns/day, 4.925 hours/ns, 56.400 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 | 17.398 | 17.398 | 17.398 | 0.0 | 98.13 Neigh | 0 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20354 | 0.20354 | 0.20354 | 0.0 | 0.96 Other | | 0.0194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11250 ave 11250 max 11250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13018e+06 ave 1.13018e+06 max 1.13018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130183 Ave neighs/atom = 282.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.598463219181, Press = -0.169556715549163 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 294.74469 -4258.9758 0 -4106.6189 -958.40099 116793.92 45000 287.1601 -4258.0964 0 -4109.6601 -622.6658 116720.85 Loop time of 19.8834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.523 hours/ns, 50.293 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04393 | 0.04393 | 0.04393 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18175 | 0.18175 | 0.18175 | 0.0 | 0.91 Other | | 0.04889 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11212 ave 11212 max 11212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13025e+06 ave 1.13025e+06 max 1.13025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1130251 Ave neighs/atom = 282.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.590148022581, Press = 0.187700243829776 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 287.1601 -4258.0964 0 -4109.6601 -622.6658 116720.85 46000 288.90618 -4254.0184 0 -4104.6795 -221.23912 116694.67 Loop time of 22.3626 on 1 procs for 1000 steps with 4000 atoms Performance: 3.864 ns/day, 6.212 hours/ns, 44.718 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.025 | 22.025 | 22.025 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.58 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18881 | 0.18881 | 0.18881 | 0.0 | 0.84 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11265 ave 11265 max 11265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13119e+06 ave 1.13119e+06 max 1.13119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131193 Ave neighs/atom = 282.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564159062311, Press = 0.220743488652131 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 288.90618 -4254.0184 0 -4104.6795 -221.23912 116694.67 47000 286.52778 -4259.6022 0 -4111.4927 16.559183 116531.92 39.84 Loop time of 19.585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.440 hours/ns, 51.059 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084399 | 0.084399 | 0.084399 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.85 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11314 ave 11314 max 11314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13401e+06 ave 1.13401e+06 max 1.13401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134006 Ave neighs/atom = 283.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557199479154, Press = -0.268321499478312 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 269.7406 -4269.3675 0 -4129.9355 -7.9000775 116339.84 48000 276.69526 -4265.5901 0 -4122.5632 -232.61475 116473.25 Loop time of 19.0889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.387 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.823 | 18.823 | 18.823 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0817 | 0.0817 | 0.0817 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.86 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11329 ave 11329 max 11329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13413e+06 ave 1.13413e+06 max 1.13413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134133 Ave neighs/atom = 283.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572909700989, Press = -0.363352047874382 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 276.69526 -4265.5901 0 -4122.5632 -232.61475 116473.25 49000 275.05667 -4272.1261 0 -4129.9461 -370.05362 116385.61 Loop time of 20.2698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.334 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.012 | 20.012 | 20.012 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088016 | 0.088016 | 0.088016 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.74 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11293 ave 11293 max 11293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13284e+06 ave 1.13284e+06 max 1.13284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132845 Ave neighs/atom = 283.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.596003914249, Press = -0.351697070 Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.41135 -4278.2024 0 -4147.2113 502.08646 116037.74 50000 251.21162 -4281.4874 0 -4151.6333 371.49462 116006.28 Loop time of 16.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 5.220 ns/day, 4.597 hours/ns, 60.421 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.323 | 16.323 | 16.323 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064359 | 0.064359 | 0.064359 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.74 Other | | 0.04039 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11373 ave 11373 max 11373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13612e+06 ave 1.13612e+06 max 1.13612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136118 Ave neighs/atom = 284.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.585443836879, Press = 0.197246937409983 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 251.21162 -4281.4874 0 -4151.6333 371.49462 116006.28 51000 251.59561 -4279.7876 0 -4149.735 -223.22775 116187.06 Loop time of 18.278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.711 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0548 | 0.0548 | 0.0548 | 0.0 | 0.30 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.18243 | 0.18243 | 0.18243 | 0.0 | 1.00 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11306 ave 11306 max 11306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1359e+06 ave 1.1359e+06 max 1.1359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135903 Ave neighs/atom = 283.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.574280549153, Press = 0.437081027734768 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 251.59561 -4279.7876 0 -4149.735 -223.22775 116187.06 52000 253.14289 -4280.6419 0 -4149.7895 -185.61201 116159.22 Loop time of 21.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.502 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 | 21.642 | 21.642 | 21.642 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044228 | 0.044228 | 0.044228 | 0.0 | 0.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 1.16 Other | | 0.03568 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 al: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11282 ave 11282 max 11282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13212e+06 ave 1.13212e+06 max 1.13212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132118 Ave neighs/atom = 283.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467641690964, Press = -0.134564589332214 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 296.26907 -4257.3297 0 -4104.1848 495.18057 116468.36 53000 298.495 -4259.4263 0 -4105.1309 81.173512 116534.17 Loop time of 20.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.644 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.853 | 19.853 | 19.853 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069971 | 0.069971 | 0.069971 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19252 | 0.19252 | 0.19252 | 0.0 | 0.96 Other | | 0.02842 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11274 ave 11274 max 11274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13305e+06 ave 1.13305e+06 max 1.13305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133052 Ave neighs/atom = 283.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479029988262, Press = -0.187570540115668 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 298.495 -4259.4263 0 -4105.1309 81.173512 116534.17 54000 287.05887 -4259.362 0 -4110.978 -210.76769 116592.63 Loop time of 20.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.154 ns/day, 5.778 hours/ns, 48.075 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.538 | 20.538 | 20.538 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074543 | 0.074543 | 0.074543 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16936 | 0.16936 | 0.16936 | 0.0 | 0.81 Other | | 0.01939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11290 ave 11290 max 11290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13256e+06 ave 1.13256e+06 max 1.13256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132563 Ave neighs/atom = 283.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428706797638, Press = -0.305094777670336 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 287.05887 -4259.362 0 -4110.978 -210.76769 116592.63 55000 295.42799 -4256.6559 0 -4103.9458 -601.8748 116750.57 Loop time of 19.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.196 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------- 18.572 | 18.572 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083203 | 0.083203 | 0.083203 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1975 | 0.1975 | 0.1975 | 0.0 | 1.05 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11400 ave 11400 max 11400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13518e+06 ave 1.13518e+06 max 1.13518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135176 Ave neighs/atom = 283.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.486547870134, Press = 0.0213677212775424 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 253.19266 -4279.4112 0 -4148.533 123.29461 116106.43 56000 257.07377 -4282.6053 0 -4149.721 -85.414747 116105.43 Loop time of 22.3826 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.678 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.17 | 22.17 | 22.17 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056229 | 0.056229 | 0.056229 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.61 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11423 ave 11423 max 11423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1359e+06 ave 1.1359e+06 max 1.1359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135901 Ave neighs/atom = 283.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477468758609, Press = -0.00885394895198355 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 257.07377 -4282.6053 0 -4149.721 -85.414747 116105.43 57000 255.76709 -4282.7277 0 -4150.5188 304.76857 116009.43 Loop time of 25.466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.393 ns/day, 7.074 hours/ns, 39.268 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.135 | 25.135 | 25.135 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057387 | 0.057387 | 0.057387 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.25463 | 0.25463 | 0.25463 | 0.0 | 1.00 Other | | 0.0192 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11325 ave 11325 max 11325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13562e+06 ave 1.13562e+06 max 1.13562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135617 Ave neighs/atom = 283.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480634044186, Press = 0.32045907348871 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 255.76709 -4282.7277 0 -4150.5188 304.76857 116009.43 58000 253.14668 -4280.5779 0 -4149 -4266.0537 0 -4126.4768 -704.22399 116572.15 Loop time of 27.6403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.179 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24011 | 0.24011 | 0.24011 | 0.0 | 0.87 Other | | 0.03703 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11296 ave 11296 max 11296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13346e+06 ave 1.13346e+06 max 1.13346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133460 Ave neighs/atom = 283.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494418931002, Press = -0.387413851241509 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 270.02092 -4266.0537 0 -4126.4768 -704.22399 116572.15 59000 267.72653 -4270.3918 0 -4132.0009 -448.4927 116427.09 Loop time of 27.1423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.843 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.593 | 26.593 | 26.593 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.38007 | 0.38007 | 0.38007 | 0.0 | 1.40 Other | | 0.05481 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11292 ave 11292 max 11292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13186e+06 ave 1.13186e+06 max 1.13186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131857 Ave neighs/atom = 282.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484249417413, Press = -0.577773706022612 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 267.72653 -4270.3918 0 -4132.0009 -448.4927 116427.09 60000 272.08791 -4268.1845 0 -4127.5392 94.629646 116339.17 Loop time of 24.6891 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.858 hours/ns, 40.504 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.266 | 24.266 | 24.266 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094609 | 0.094609 | 0.094609 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 1.07 Other | | 0.06372 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11326 ave 11326 max 11326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13295e+06 ave 1.13295e+06 max 1.13295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132949 Ave neighs/atom = 283.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473507937646, Press = -0.582032077221033 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 272.08791 -4268.1845 0 -4127.5392 94.629646 116339.17 61000 270.4848 -4268.4592 0 -4128.6426 233.78546 116301.16 Loop time of 25.1887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.430 ns/day, 6.997 hours/ns, 39.700 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.904 | 24.904 | 24.904 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070367 | 0.070367 | 0.070367 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19501 | 0.19501 | 0.19501 | 0.0 | 0.77 Other | | 0.01962 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11346 ave 11346 max 11346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13388e+06 ave 1.13388e+06 max 1.13388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133879 Ave neighs/atom = 283.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458006843283, Press = -0.23983285990064 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 270.4848 -4268.4592 0 -4128.6426 233.78546 116301.16 62000 276.97634 -4267.5935 0 -4124.4213 22.455428 116376.67 Loop time of 21.929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.602 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044876 | 0.044876 | 0.044876 | 0.0 | 0.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.96 Other | | 0.03144 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11394 ave 11394 max 11394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13391e+06 ave 1.13391e+06 max 1.13391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133911 Ave neighs/atom = 283.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485264462855, Press = -0.149184482363148 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 276.97634 -4267.5935 0 -4124.4213 22.455428 116376.67 63000 270.19589 -4271.0222 0 -4131.3549 356.30929 116220.48 Loop time of 20.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.877 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.228 | 20.228 | 20.228 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043684 | 0.043684 | 0.043684 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.79 Ot | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11349 ave 11349 max 11349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13343e+06 ave 1.13343e+06 max 1.13343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133428 Ave neighs/atom = 283.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.488265219374, Press = 0.219273040163125 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 252.59788 -4281.6206 0 -4151.0499 552.47965 115963.29 64000 254.58006 -4280.1885 0 -4148.5931 -34.561593 116133 Loop time of 21.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.051 ns/day, 5.924 hours/ns, 46.888 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.114 | 21.114 | 21.114 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.70 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11464 ave 11464 max 11464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13629e+06 ave 1.13629e+06 max 1.13629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136290 Ave neighs/atom = 284.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468887679928, Press = 0.133156326164334 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 254.58006 -4280.1885 0 -4148.5931 -34.561593 116133 65000 251.84171 -4280.9751 0 -4150.7953 190.09867 116059.03 Loop time of 23.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.685 ns/day, 6.512 hours/ns, 42.656 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.143 | 23.143 | 23.143 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077942 | 0.077942 | 0.077942 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.80 Other | | 0.03527 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11374 ave 11374 max 11374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1348e+06 ave 1.1348e+06 max 1.1348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134805 Ave neighs/atom = 283.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468359963096, Press = 0.126468038508635 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 251.84171 -4280.9751 0 -4150.7953 190.09867 116059.03 66000 249.79152 -4278.9089 0 -4149.7888 176.79095 116100.77 Loop time of 25.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.902 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.393 | 25.393 | 25.393 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055022 | 0.055022 | 0.055022 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20665 | 0.20665 | 0.20665 | 0.0 | 0.80 Other | | 0.05082 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11426 ave 11426 max 11426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13546e+06 ave 1.13546e+06 max 1.13546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135460 Ave neighs/atom = 283.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456418581787, Press = 0.208360477508086 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 249.79152 -4278.9089 0 -4149.7888 176.79095 116100.77 67000 251.94001 -4280.1405 0 -4149.9099 -471.37294 116236.64 Loop time of 25.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.138 hours/ns, 38.917 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.334 | 25.334 | 25.334 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070748 | 0.070748 | 0.070748 | 0.0 | 0.28 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24757 | 0.24757 | 0.24757 | 0.0 | 0.96 Other | | 0.04352 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11388 ave 11388 max 11388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13542e+06 ave 1.13542e+06 max 1.13542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135424 Ave neighs/atom = 283.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465726651881, Press = 0.0712858438836572 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 251.94001 -4280.1405 0 -4149.9099 -471.37294 116236.64 68000 249.50735 -4280.8303 0 -4151.8571 666.44887 115942.35 Loop time of 25.6577 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.127 hours/ns, 38.975 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 25.291 | 25.291 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22079 | 0.22079 | 0.22079 | 0.0 | 0.86 Other | | 0.0349 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11330 ave 11330 max 11330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1341e+06 ave 1.1341e+06 max 1.1341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134105 Ave neighs/atom = 283.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448921456098, Press = 0.025465856594456 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 249.50735 -4280.8303 0 -4151.8571 666.44887 115942.35 69000 252.70338 -4281.0779 0 -4150.4526 -237.23017 116163.53 Loop time of 25.928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.332 ns/day, 7.202 hours/ns, 38.568 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.672 | 25.672 | 25.672 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059616 | 0.059616 | 0.059616 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17683 | 0.17683 | 0.17683 | 0.0 | 0.68 Other | | 0.01958 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11435 ave 11435 max 11435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13719e+06 ave 1.13719e+06 max 1.13719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1137192 Ave neighs/atom = 284.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440513940349, Press = 0.276886596202482 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 252.70338 -4281.0779 0 -4150.4526 -237.23017 116163.53 70000 258.93945 -4280.7467 0 -4146.8979 -439.54918 116226.9 Loop time of 25.7 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.910 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 | 25.406 | 25.406 | 25.406 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091281 | 0.091281 | 0.091281 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.61 Other | | 0.04707 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11369 ave 11369 max 11369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13507e+06 ave 1.13507e+06 max 1.13507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135073 Ave neighs/atom = 283.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421819136316, Press = 0.108170483612181 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 258.93945 -4280.7467 0 -4146.8979 -439.54918 116226.9 71000 253.45864 -4282.5007 0 -4151.4851 263.44032 116019.25 Loop time of 26.1369 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.260 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.785 | 25.785 | 25.785 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093829 | 0.093829 | 0.093829 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22244 | 0.22244 | 0.22244 | 0.0 | 0.85 Other | | 0.03543 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11310 ave 11310 max 11310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13446e+06 ave 1.13446e+06 max 1.13446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134457 Ave neighs/atom = 283.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434652613665, Press = -0.258856518140517 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 253.45864 -4282.5007 0 -4151.4851 263.44032 116019.25 72000 262.36175 -4280.1393 0 -4144.5215 176.90747 116092.48 Loop time of 30.0997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.223 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.671 | 29.671 | 29.671 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080889 | 0.080889 | 0.080889 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.32659 | 0.32659 | 0.32659 | 0.0 | 1.09 Other | | 0.0212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11370 ave 11370 max 11370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13566e+06 ave 1.13566e+06 max 1.13566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135657 Ave neighs/atom = 283.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446064729903, Press = 0.222533484472343 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 262.36175 -4280.1393 0 -4144.5215 176.90747 116092.48 73000 251.25403 -4280.8875 0 -4151.0115 -112.05315 116136.53 Loop time of 29.3377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.945 ns/day, 8.149 hours/ns, 34.086 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.87 | 28.87 | 28.87 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092871 | 0.092871 | 0.092871 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3254 | 0.3254 | 0.3254 | 0.0 | 1.11 Other | | 0.04901 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11370 ave 11370 max 11370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13554e+06 ave 1.13554e+06 max 1.13554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135541 Ave neighs/atom = 283.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458154205567, Press = 0.0359911058995695 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 251.25403 -4280.8875 0 -4151.0115 -112.05315 116136.53 74000 253.667 -4279.5639 0 -4148.4406 21.91017 116131.59 Loop time of 30.2131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.860 ns/day, 8.393 hours/ns, 33.098 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.753 | 29.753 | 29.753 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29565 | 0.29565 | 0.29565 | 0.0 | 0.98 Other | | 0.05254 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11331 ave 11331 max 11331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1349e+06 ave 1.1349e+06 max 1.1349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134900 Ave neighs/atom = 283.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462143846526, Press = 0.0550000903000427 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.667 -4279.5639 0 -4148.4406 21.91017 116131.59 75000 252.89092 -4282.4325 0 -4151.7103 -186.08567 116124.83 Loop time of 30.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.398 hours/ns, 33.077 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.75 | 29.75 | 29.75 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.32426 | 0.32426 | 0.32426 | 0.0 | 1.07 Other | | 0.03638 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11294 ave 11294 max 11294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13516e+06 ave 1.13516e+06 max 1.13516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135161 Ave neighs/atom = 283.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.454490763429, Press = 0.134192755631031 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 252.89092 -4282.4325 0 -4151.7103 -186.08567 116124.83 76000 254.07777 -4279.9337 0 -4148.598 -56.642923 116143.52 Loop time of 29.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.948 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 | 29.029 | 29.029 | 29.029 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25536 | 0.25536 | 0.25536 | 0.0 | 0.87 Other | | 0.04911 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338 ave 11338 max 11338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13468e+06 ave 1.13468e+06 max 1.13468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134679 Ave neighs/atom = 283.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447380981487, Press = -0.247370883398979 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 254.07777 -4279.9337 0 -4148.598 -56.642923 116143.52 77000 252.06955 -4283.963 0 -4153.6654 955.12617 115825.12 Loop time of 20.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.576 hours/ns, 49.814 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 | 19.781 | 19.781 | 19.781 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047826 | 0.047826 | 0.047826 | 0.0 | 0.24 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.20663 | 0.20663 | 0.20663 | 0.0 | 1.03 Other | | 0.03942 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13477e+06 ave 1.13477e+06 max 1.13477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134770 Ave neighs/atom = 283.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43774528075, Press = 0.148159788682782 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 252.06955 -4283.963 0 -4153.6654 955.12617 115825.12 78000 253.63395 -4278.8785 0 -4147.7723 -61.869821 116162.78 Loop time of 18.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.260 hours/ns, 52.806 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 | 18.668 | 18.668 | 18.668 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070069 | 0.070069 | 0.070069 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.88 Other | | 0.03254 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11449 ave 11449 max 11449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13751e+06 ave 1.13751e+06 max 1.13751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1137514 Ave neighs/atom = 284.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420460379418, Press = 0.119001474088503 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 253.63395 -4278.8785 0 -4147.7723 -61.869821 116162.78 79000 248.50016 -4283.0107 0 -4154.5582 37.012863 116056.94 Loop time of 21.9145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.632 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077592 | 0.077592 | 0.077592 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22164 | 0.22164 | 0.22164 | 0.0 | 1.01 Other | | 0.03756 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11362 ave 11362 max 11362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13504e+06 ave 1.13504e+06 max 1.13504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135039 Ave neighs/atom = 283.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406538090919, Press = 0.11115891111253 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 248.50016 -4283.0107 0 -4154.5582 37.012863 116056.94 80000 251.51615 -4279.4372 0 -4149.4257 -237.41433 116192.79 Loop time of 17.0934 on 1 procs for 1000 steps with 4000 atoms Performance: 5.055 ns/day, 4.748 hours/ns, 58.502 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.835 | 16.835 | 16.835 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074075 | 0.074075 | 0.074075 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.87 Other | | 0.03509 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11300 ave 11300 max 11300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13599e+06 ave 1.13599e+06 max 1.13599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135988 Ave neighs/atom = 283.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391125978077, Press = -0.0677712513404109 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 251.51615 -4279.4372 0 -4149.4257 -237.41433 116192.79 81000 256.71645 -4282.6789 0 -4149.9792 141.56843 116047.85 Loop time of 19.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.455 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.783 | 18.783 | 18.783 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08075 | 0.08075 | 0.08075 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.171 | 0.171 | 0.171 | 0.0 | 0.90 Other | | 0.02905 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11326 ave 11326 max 11326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13442e+06 ave 1.13442e+06 max 1.13442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134418 Ave neighs/atom = 283.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391408259608, Press = 0.0506973202898169 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 256.71645 -4282.6789 0 -4149.9792 141.56843 116047.85 82000 250.81767 -4281.5402 0 -4151.8897 -154.76578 116132.15 Loop time of 17.9282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.778 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.632 | 17.632 | 17.632 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087563 | 0.087563 | 0.087563 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.97 Other | | 0.03403 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11359 ave 11359 max 11359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13596e+06 ave 1.13596e+06 max 1.13596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135960 Ave neighs/atom = 283.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410048783461, Press = 0.203990249894568 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 250.81767 -4281.5402 0 -4151.8897 -154.76578 116132.15 83000 256.73707 -4279.4943 0 -4146.784 -100.81288 116164.53 Loop time of 19.0486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.497 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.79 | 18.79 | 18.79 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052287 | 0.052287 | 0.052287 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17078 | 0.17078 | 0.17078 | 0.0 | 0.90 Other | | 0.0357 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11423 ave 11423 max 11423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13526e+06 ave 1.13526e+06 max 1.13526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135263 Ave neighs/atom = 283.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416039940263, Press = -0.113590096071485 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 256.73707 -4279.4943 0 -4146.784 -100.81288 116164.53 84000 260.01897 -4283.3354 0 -4148.9287 456.33604 115964.04 Loop time of 21.3145 on 1 procs for 1000 steps with 4000 atoms Performance: 4.054 ns/day, 5.921 hours/ns, 46.916 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053649 | 0.053649 | 0.053649 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20475 | 0.20475 | 0.20475 | 0.0 | 0.96 Other | | 0.01965 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11298 ave 11298 max 11298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13464e+06 ave 1.13464e+06 max 1.13464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134642 Ave neighs/atom = 283.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435167136753, Press = 0.151860177962932 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 260.01897 -4283.3354 0 -4148.9287 456.33604 115964.04 85000 251.04541 -4283.7728 0 -4154.0046 -528.53703 116184.24 Loop time of 27.0811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.523 hours/ns, 36.926 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.714 | 26.714 | 26.714 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067036 | 0.067036 | 0.067036 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.2749 | 0.2749 | 0.2749 | 0.0 | 1.02 Other | | 0.02498 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11431 ave 11431 max 11431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13686e+06 ave 1.13686e+06 max 1.13686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136861 Ave neighs/atom = 284.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422896476746, Press = 0.244044959804736 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 251.04541 -4283.7728 0 -4154.0046 -528.53703 116184.24 86000 255.93097 -4281.1306 0 -4148.837 -10.666993 116109.34 Loop time of 25.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.618 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.941 | 24.941 | 24.941 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042363 | 0.042363 | 0.042363 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22702 | 0.22702 | 0.22702 | 0.0 | 0.90 Other | | 0.03081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11284 ave 11284 max 11284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13435e+06 ave 1.13435e+06 max 1.13435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134348 Ave neighs/atom = 283.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407310505444, Press = -0.00748906978649349 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 255.93097 -4281.1306 0 -4148.837 -10.666993 116109.34 87000 256.67643 -4282.3077 0 -4149.6288 -387.34052 116182.9 Loop time of 27.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.652 hours/ns, 36.302 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.155 | 27.155 | 27.155 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096956 | 0.096956 | 0.096956 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26246 | 0.26246 | 0.26246 | 0.0 | 0.95 Other | | 0.03239 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11286 ave 11286 max 11286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13524e+06 ave 1.13524e+06 max 1.13524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135237 Ave neighs/atom = 283.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389582454722, Press = 0.0886244488613676 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 256.67643 -4282.3077 0 -4149.6288 -387.34052 116182.9 88000 253.14007 -4285.5716 0 -4154.7207 135.34243 115995.12 Loop time of 26.53 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.693 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.222 | 26.222 | 26.222 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075475 | 0.075475 | 0.075475 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19605 | 0.19605 | 0.19605 | 0.0 | 0.74 Other | | 0.03628 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13416e+06 ave 1.13416e+06 max 1.13416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134162 Ave neighs/atom = 283.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.38566616371, Press = 0.103311048442633 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 253.14007 -4285.5716 0 -4154.7207 135.34243 115995.12 89000 259.32149 -4281.5655 0 -4147.5193 272.25922 116039.22 Loop time of 29.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.143 hours/ns, 34.111 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.955 | 28.955 | 28.955 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045982 | 0.045982 | 0.045982 | 0.0 | 0.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.90 Other | | 0.051 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11352 ave 11352 max 11352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13608e+06 ave 1.13608e+06 max 1.13608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136085 Ave neighs/atom = 284.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372005821438, Press = 0.260474198617683 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 259.32149 -4281.5655 0 -4147.5193 272.25922 116039.22 90000 248.06453 -4279.9721 0 -4151.7448 -235.64915 116176.51 Loop time of 26.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.370 hours/ns, 37.691 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.243 | 26.243 | 26.243 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06787 | 0.06787 | 0.06787 | 0.0 | 0.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 0.70 Other | | 0.03587 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11348 ave 11348 max 11348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13547e+06 ave 1.13547e+06 max 1.13547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135467 Ave neighs/atom = 283.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357550764552, Press = 0.0733299391088061 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pairmin/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 273.21452 -4270.6878 0 -4129.4601 -299.98274 116393.27 91000 280.02866 -4268.7817 0 -4124.0317 164.60249 116322.76 Loop time of 25.1272 on 1 procs for 1000 steps with 4000 atoms Performance: 3.439 ns/day, 6.980 hours/ns, 39.797 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.711 | 24.711 | 24.711 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27867 | 0.27867 | 0.27867 | 0.0 | 1.11 Other | | 0.03465 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11325 ave 11325 max 11325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13302e+06 ave 1.13302e+06 max 1.13302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133017 Ave neighs/atom = 283.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501769635433, Press = -0.33179222015337 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 280.02866 -4268.7817 0 -4124.0317 164.60249 116322.76 92000 271.52546 -4269.6629 0 -4129.3083 235.7124 116279.68 Loop time of 19.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.729 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.065 | 19.065 | 19.065 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062496 | 0.062496 | 0.062496 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1858 | 0.1858 | 0.1858 | 0.0 | 0.96 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11395 ave 11395 max 11395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13376e+06 ave 1.13376e+06 max 1.13376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133761 Ave neighs/atom = 283.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.517228126536, Press = -0.130298208088238 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 271.52546 -4269.6629 0 -4129.3083 235.7124 116279.68 93000 275.26623 -4270.4832 0 -4128.195 504.28819 116200.51 Loop time of 25.281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.555 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.966 | 24.966 | 24.966 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17973 | 0.17973 | 0.17973 | 0.0 | 0.71 Other | | 0.03078 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11333 ave 11333 max 11333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13425e+06 ave 1.13425e+06 max 1.13425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134254 Ave neighs/atom = 283.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509696699718, Press = -0.16807310200475 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 275.26623 -4270.4832 0 -4128.195 504.28819 116200.51 94000 276.86147 -4271.8255 0 -4128.7127 643.0162 116146.48 Loop time of 21.9594 on 1 procs for 1000 steps with 4000 atoms Performance: 3.935 ns/day, 6.100 hours/ns, 45.539 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.57 | 21.57 | 21.57 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08222 | 0.08222 | 0.08222 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28521 | 0.28521 | 0.28521 | 0.0 | 1.30 Other | | 0.02208 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11343 ave 11343 max 11343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1347e+06 ave 1.1347e+06 max 1.1347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134696 Ave neighs/atom = 283.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500595957178, Press = -0.171443338986724 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 276.86147 -4271.8255 0 -4128.7127 643.0162 116146.48 95000 270.84235 -4271.5654 0 -4131.564 195.48906 116248.22 Loop time of 19.4134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.451 ns/day, 5.393 hours/ns, 51.511 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.058 | 19.058 | 19.058 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20165 | 0.20165 | 0.20165 | 0.0 | 1.04 Other | | 0.03308 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11340 ave 11340 max 11340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13556e+06 ave 1.13556e+06 max 1.13556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135565 Ave neighs/atom = 283.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505992265421, Press = 0.0213833031809006 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 270.84235 -4271.5654 0 -4131.564 195.48906 116248.22 96000 267.90317 -4271.7994 0 -4133.3172 -119.78659 116319.4 Loop time of 17.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.591 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14494 | 0.14494 | 0.14494 | 0.0 | 0.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2005 | 0.2005 | 0.2005 | 0.0 | 1.13 Other | | 0.04211 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11295 ave 11295 max 11295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13416e+06 ave 1.13416e+06 max 1.13416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134162 Ave neighs/atom = 283.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505365605806, Press = -0.0800248864372795 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 267.90317 -4271.7994 0 -4133.3172 -119.78659 116319.4 97000 272.13651 -4268.6603 0 -4127.9899 -209.15643 116404.11 Loop time of 20.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.301 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.159 | 20.159 | 20.159 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30018 | 0.30018 | 0.30018 | 0.0 | 1.45 Other | | 0.07382 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11296 ave 11296 max 11296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13328e+06 ave 1.13328e+06 max 1.13328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133284 Ave neighs/atom = 283.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491120938379, Press = -0.131057426361643 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 272.13651 -4268.6603 0 -4127.9899 -209.15643 116404.11 98000 266.24647 -4269.6892 0 -4132.0634 281.21684 116260.68 Loop time of 20.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.277 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 | 20.172 | 20.172 | 20.172 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20723 | 0.20723 | 0.20723 | 0.0 | 1.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26538 | 0.26538 | 0.26538 | 0.0 | 1.28 Other | | 0.06922 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11242 ave 11242 max 11242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13311e+06 ave 1.13311e+06 max 1.13311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133109 Ave neighs/atom = 283.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492607956162, Press = -0.0145199677322506 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 266.24647 -4269.6892 0 -4132.0634 281.21684 116260.68 99000 275.22587 -4266.5482 0 -4124.2808 -378.40949 116489.29 Loop time of 23.6257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.327 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.038 | 23.038 | 23.038 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16493 | 0.16493 | 0.16493 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.32 Other | | 0.1099 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11335 ave 11335 max 11335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13446e+06 ave 1.13446e+06 max 1.13446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134464 Ave neighs/atom = 283.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500299850176, Press = 0.0536725428489106 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 275.22587 -4266.5482 0 -4124.2808 -378.40949 116489.29 100000 272.58879 -4269.6504 0 -4128.7461 -510.56969 116463.94 Loop time of 20.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.799 hours/ns, 47.905 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.343 | 20.343 | 20.343 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26968 | 0.26968 | 0.26968 | 0.0 | 1.29 Other | | 0.07592 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11267 ave 11267 max 11267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1321e+06 ave 1.1321e+06 max 1.1321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132101 Ave neighs/atom = 283.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491938598034, Press = 0.0161465054723957 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 272.58879 -4269.6504 0 -4128.7461 -510.56969 116463.94 101000 266.60361 -4267.4823 0 -4129.6718 -781.14148 116559.83 Loop time of 24.2215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.286 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.569 | 23.569 | 23.569 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28563 | 0.28563 | 0.28563 | 0.0 | 1.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28623 | 0.28623 | 0.28623 | 0.0 | 1.18 Other | | 0.08051 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11297 ave 11297 max 11297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13267e+06 ave 1.13267e+06 max 1.13267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132668 Ave neighs/atom = 283.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494586990617, Press = -0.129311262817074 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 266.60361 -4267.4823 0 -4129.6718 -781.14148 116559.83 102000 271.4069 -4267.3837 0 -4127.0904 -617.30728 116526.77 Loop time of 21.1191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.091 ns/day, 5.866 hours/ns, 47.351 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.542 | 20.542 | 20.542 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.224 | 0.224 | 0.224 | 0.0 | 1.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2415 | 0.2415 | 0.2415 | 0.0 | 1.14 Other | | 0.1117 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11253 ave 11253 max 11253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13187e+06 ave 1.13187e+06 max 1.13187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1131874 Ave neighs/atom = 282.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491586896985, Press = -0.113003723358761 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 271.4069 -4267.3837 0 -4127.0904 -617.30728 116526.77 103000 271.67528 -4269.3478 0 -4128.9158 -297.826 116414.75 Loop time of 20.378 on 1 procs for 1000 steps with 4000 atoms Performance: 4.240 ns/day, 5.661 hours/ns, 49.072 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.716 | 19.716 | 19.716 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25115 | 0.25115 | 0.25115 | 0.0 | 1.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 1.52 Other | | 0.1018 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11267 ave 11267 max 11267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13248e+06 ave 1.13248e+06 max 1.13248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132475 Ave neighs/atom = 283.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492100956031, Press = -0.2449085569795 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 271.67528 -4269.3478 0 -4128.9158 -297.826 116414.75 104000 278.68613 -4269.2849 0 -4125.2289 130.6141 116319.15 Loop time of 23.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.800 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.6 | 22.6 | 22.6 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31503 | 0.31503 | 0.31503 | 0.0 | 1.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30867 | 0.30867 | 0.30867 | 0.0 | 1.32 Other | | 0.1406 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11272 ave 11272 max 11272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13302e+06 ave 1.13302e+06 max 1.13302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133022 Ave neighs/atom = 283.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501178835746, Press = -0.265381471471338 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 278.68613 -4269.2849 0 -4125.2289 130.6141 116319.15 105000 275.40381 -4269.4811 0 -4127.1218 156.82165 116302.31 Loop time of 23.0656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.746 ns/day, 6.407 hours/ns, 43.355 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.368 | 22.368 | 22.368 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2494 | 0.2494 | 0.2494 | 0.0 | 1.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33114 | 0.33114 | 0.33114 | 0.0 | 1.44 Other | | 0.1168 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11362 ave 11362 max 11362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13374e+06 ave 1.13374e+06 max 1.13374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133745 Ave neighs/atom = 283.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492492312785, Press = -0.181942705183742 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 275.40381 -4269.4811 0 -4127.1218 156.82165 116302.31 106000 272.08199 -4271.279 0 -4130.6367 80.36526 116283.97 Loop time of 22.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.119 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.533 | 21.533 | 21.533 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24529 | 0.24529 | 0.24529 | 0.0 | 1.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.45 Other | | 0.06446 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11374 ave 11374 max 11374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13426e+06 ave 1.13426e+06 max 1.13426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134255 Ave neighs/atom = 283.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483180352249, Press = -0.176837314758447 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 272.08199 -4271.279 0 -4130.6367 80.36526 116283.97 107000 270.97505 -4269.9602 0 -4129.8901 47.379792 116315.8 Loop time of 22.6465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.157 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.952 | 21.952 | 21.952 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25217 | 0.25217 | 0.25217 | 0.0 | 1.11 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36569 | 0.36569 | 0.36569 | 0.0 | 1.61 Other | | 0.0769 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11347 ave 11347 max 11347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13426e+06 ave 1.13426e+06 max 1.13426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134261 Ave neighs/atom = 283.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459133274981, Press = -0.127038101830824 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 270.97505 -4269.9602 0 -4129.8901 47.379792 116315.8 108000 275.46537 -4272.004 0 -4129.6128 -394.59993 116396.79 Loop time of 22.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.270 hours/ns, 44.301 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.96 | 21.96 | 21.96 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2383 | 0.2383 | 0.2383 | 0.0 | 1.06 Output | 0.004679 | 0.004679 | 0.004679 | 0.0 | 0.02 Modify | 0.28086 | 0.28086 | 0.28086 | 0.0 | 1.24 Other | | 0.08928 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13416e+06 ave 1.13416e+06 max 1.13416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134163 Ave neighs/atom = 283.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451285983975, Press = -0.111835539794649 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 275.46537 -4272.004 0 -4129.6128 -394.59993 116396.79 109000 278.29278 -4268.7435 0 -4124.8908 -194.92209 116406.34 Loop time of 22.6006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.247 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.935 | 21.935 | 21.935 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2831 | 0.2831 | 0.2831 | 0.0 | 1.25 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.30978 | 0.30978 | 0.30978 | 0.0 | 1.37 Other | | 0.07191 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1329e+06 ave 1.1329e+06 max 1.1329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132905 Ave neighs/atom = 283.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453336178124, Press = -0.247709002465032 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 278.29278 -4268.7435 0 -4124.8908 -194.92209 116406.34 110000 272.41024 -4270.6919 0 -4129.88 -218.84563 116371.83 Loop time of 19.1218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.296 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17096 | 0.17096 | 0.17096 | 0.0 | 0.89 Output | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.01 Modify | 0.2975 | 0.2975 | 0.2975 | 0.0 | 1.56 Other | | 0.06606 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11342 ave 11342 max 11342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13288e+06 ave 1.13288e+06 max 1.13288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132884 Ave neighs/atom = 283.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461813287403, Press = -0.295085433254296 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 272.41024 -4270.6919 0 -4129.88 -218.84563 116371.83 111000 279.94104 -4271.6161 0 -4126.9114 -215.40858 116365.12 Loop time of 19.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.899 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32439 | 0.32439 | 0.32439 | 0.0 | 1.65 Other | | 0.05456 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11328 ave 11328 max 11328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13324e+06 ave 1.13324e+06 max 1.13324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133235 Ave neighs/atom = 283.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468425983792, Press = -0.201820127565953 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 279.94104 -4271.6161 0 -4126.9114 -215.40858 116365.12 112000 269.22417 -4271.4727 0 -4132.3077 234.3226 116241.98 Loop time of 18.3218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.580 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.844 | 17.844 | 17.844 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.88 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.23509 | 0.23509 | 0.23509 | 0.0 | 1.28 Other | | 0.08144 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11261 ave 11261 max 11261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13346e+06 ave 1.13346e+06 max 1.13346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133465 Ave neighs/atom = 283.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470184414471, Press = -0.0402026972969741 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 269.22417 -4271.4727 0 -4132.3077 234.3226 116241.98 113000 272.183 -4268.9119 0 -4128.2174 9.7294311 116347.16 Loop time of 16.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 5.300 ns/day, 4.528 hours/ns, 61.347 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 | 15.893 | 15.893 | 15.893 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09837 | 0.09837 | 0.09837 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25406 | 0.25406 | 0.25406 | 0.0 | 1.56 Other | | 0.05496 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13444e+06 ave 1.13444e+06 max 1.13444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134441 Ave neighs/atom = 283.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449215819665, Press = -0.161656516007923 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 272.183 -4268.9119 0 -4128.2174 9.7294311 116347.16 114000 268.52945 -4272.0256 0 -4133.2197 27.276093 116279.07 Loop time of 18.35 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.097 hours/ns, 54.496 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.911 | 17.911 | 17.911 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25862 | 0.25862 | 0.25862 | 0.0 | 1.41 Other | | 0.0609 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11333 ave 11333 max 11333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13398e+06 ave 1.13398e+06 max 1.13398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133979 Ave neighs/atom = 283.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441960617081, Press = -0.182857745588539 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 268.52945 -4272.0256 0 -4133.2197 27.276093 116279.07 115000 276.26067 -4268.4854 0 -4125.6832 228.20163 116305.83 Loop time of 15.627 on 1 procs for 1000 steps with 4000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.992 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 | 15.263 | 15.263 | 15.263 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094463 | 0.094463 | 0.094463 | 0.0 | 0.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19956 | 0.19956 | 0.19956 | 0.0 | 1.28 Other | | 0.0701 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11337 ave 11337 max 11337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13433e+06 ave 1.13433e+06 max 1.13433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134329 Ave neighs/atom = 283.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425185535782, Press = -0.317960699168169 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 276.26067 -4268.4854 0 -4125.6832 228.20163 116305.83 116000 273.29148 -4270.8471 0 -4129.5796 804.54161 116118.69 Loop time of 17.2555 on 1 procs for 1000 steps with 4000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.952 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 | 16.872 | 16.872 | 16.872 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22671 | 0.22671 | 0.22671 | 0.0 | 1.31 Other | | 0.05406 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11355 ave 11355 max 11355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1342e+06 ave 1.1342e+06 max 1.1342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134199 Ave neighs/atom = 283.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42654546189, Press = -0.259921361298052 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 273.29148 -4270.8471 0 -4129.5796 804.54161 116118.69 117000 277.82375 -4268.7961 0 -4125.1858 642.48171 116204.08 Loop time of 16.8011 on 1 procs for 1000 steps with 4000 atoms Performance: 5.143 ns/day, 4.667 hours/ns, 59.520 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.91 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17138 | 0.17138 | 0.17138 | 0.0 | 1.02 Other | | 0.05249 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11431 ave 11431 max 11431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13557e+06 ave 1.13557e+06 max 1.13557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135574 Ave neighs/atom = 283.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440352989944, Press = -0.0972122502187897 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 277.82375 -4268.7961 0 -4125.1858 642.48171 116204.08 118000 272.22807 -4271.4804 0 -4130.7626 49.685176 116292.22 Loop time of 16.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.254 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.768 | 15.768 | 15.768 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091443 | 0.091443 | 0.091443 | 0.0 | 0.57 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.16649 | 0.16649 | 0.16649 | 0.0 | 1.04 Other | | 0.0365 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11345 ave 11345 max 11345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13505e+06 ave 1.13505e+06 max 1.13505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135047 Ave neighs/atom = 283.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434209560653, Press = -0.122618487261392 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 272.22807 -4271.4804 0 -4130.7626 49.685176 116292.22 119000 273.39513 -4271.7809 0 -4130.4599 230.03745 116245.73 Loop time of 15.7788 on 1 procs for 1000 steps with 4000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.376 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.513 | 15.513 | 15.513 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069842 | 0.069842 | 0.069842 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.05 Other | | 0.03135 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11333 ave 11333 max 11333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13431e+06 ave 1.13431e+06 max 1.13431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134307 Ave neighs/atom = 283.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439056707554, Press = -0.133899027030936 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 273.39513 -4271.7809 0 -4130.4599 230.03745 116245.73 120000 281.76449 -4269.3861 0 -4123.7389 579.13912 116210.49 Loop time of 14.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 5.869 ns/day, 4.089 hours/ns, 67.932 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.452 | 14.452 | 14.452 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069593 | 0.069593 | 0.069593 | 0.0 | 0.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16908 | 0.16908 | 0.16908 | 0.0 | 1.15 Other | | 0.03026 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11362 ave 11362 max 11362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13441e+06 ave 1.13441e+06 max 1.13441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134407 Ave neighs/atom = 283.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442442922558, Press = -0.093682744446639 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 281.76449 -4269.3861 0 -4123.7389 579.13912 116210.49 121000 270.04829 -4270.8187 0 -4131.2277 804.34111 116117.68 Loop time of 13.2083 on 1 procs for 1000 steps with 4000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.710 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.97 | 12.97 | 12.97 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068442 | 0.068442 | 0.068442 | 0.0 | 0.52 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13917 | 0.13917 | 0.13917 | 0.0 | 1.05 Other | | 0.03061 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11392 ave 11392 max 11392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.135e+06 ave 1.135e+06 max 1.135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134999 Ave neighs/atom = 283.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442086834364, Press = 0.0558164666511391 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 270.04829 -4270.8187 0 -4131.2277 804.34111 116117.68 122000 273.17803 -4271.0905 0 -4129.8817 -26.049714 116315.89 Loop time of 16.293 on 1 procs for 1000 steps with 4000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.376 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.999 | 15.999 | 15.999 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092378 | 0.092378 | 0.092378 | 0.0 | 0.57 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 1.04 Other | | 0.0314 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11393 ave 11393 max 11393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1359e+06 ave 1.1359e+06 max 1.1359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135899 Ave neighs/atom = 283.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444872471666, Press = -0.0670255449896163 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 273.17803 -4271.0905 0 -4129.8817 -26.049714 116315.89 123000 277.82252 -4269.9368 0 -4126.3272 -2.582959 116340.31 Loop time of 15.5906 on 1 procs for 1000 steps with 4000 atoms Performance: 5.542 ns/day, 4.331 hours/ns, 64.141 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074074 | 0.074074 | 0.074074 | 0.0 | 0.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1855 | 0.1855 | 0.1855 | 0.0 | 1.19 Other | | 0.0427 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11358 ave 11358 max 11358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1342e+06 ave 1.1342e+06 max 1.1342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134200 Ave neighs/atom = 283.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445509994852, Press = -0.0723425380953178 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 277.82252 -4269.9368 0 -4126.3272 -2.582959 116340.31 124000 268.13694 -4272.2407 0 -4133.6377 -244.29362 116344.24 Loop time of 14.29 on 1 procs for 1000 steps with 4000 atoms Performance: 6.046 ns/day, 3.969 hours/ns, 69.979 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.051 | 14.051 | 14.051 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067839 | 0.067839 | 0.067839 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14107 | 0.14107 | 0.14107 | 0.0 | 0.99 Other | | 0.02957 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11315 ave 11315 max 11315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13389e+06 ave 1.13389e+06 max 1.13389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133888 Ave neighs/atom = 283.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437595806743, Press = -0.123391756593538 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 268.13694 -4272.2407 0 -4133.6377 -244.29362 116344.24 125000 275.01569 -4269.3897 0 -4127.2309 -151.67975 116382.54 Loop time of 16.4188 on 1 procs for 1000 steps with 4000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.906 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 | 16.11 | 16.11 | 16.11 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091642 | 0.091642 | 0.091642 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18631 | 0.18631 | 0.18631 | 0.0 | 1.13 Other | | 0.03116 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11304 ave 11304 max 11304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13377e+06 ave 1.13377e+06 max 1.13377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133767 Ave neighs/atom = 283.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43189517173, Press = -0.137340467931398 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 275.01569 -4269.3897 0 -4127.2309 -151.67975 116382.54 126000 269.34312 -4271.7895 0 -4132.563 -148.0074 116332.68 Loop time of 14.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 5.935 ns/day, 4.044 hours/ns, 68.692 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.284 | 14.284 | 14.284 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083141 | 0.083141 | 0.083141 | 0.0 | 0.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 1.10 Other | | 0.03048 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11269 ave 11269 max 11269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13319e+06 ave 1.13319e+06 max 1.13319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133186 Ave neighs/atom = 283.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419012938455, Press = -0.100364645478777 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 269.34312 -4271.7895 0 -4132.563 -148.0074 116332.68 127000 276.85778 -4271.7658 0 -4128.6549 -118.40307 116335.31 Loop time of 15.883 on 1 procs for 1000 steps with 4000 atoms Performance: 5.440 ns/day, 4.412 hours/ns, 62.960 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.591 | 15.591 | 15.591 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08146 | 0.08146 | 0.08146 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17655 | 0.17655 | 0.17655 | 0.0 | 1.11 Other | | 0.03399 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11280 ave 11280 max 11280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13351e+06 ave 1.13351e+06 max 1.13351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133513 Ave neighs/atom = 283.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410585386832, Press = -0.220096599505637 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 276.85778 -4271.7658 0 -4128.6549 -118.40307 116335.31 128000 274.105 -4274.4278 0 -4132.7398 357.66245 116166.02 Loop time of 14.3225 on 1 procs for 1000 steps with 4000 atoms Performance: 6.032 ns/day, 3.978 hours/ns, 69.820 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 | 14.057 | 14.057 | 14.057 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082731 | 0.082731 | 0.082731 | 0.0 | 0.58 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 1.11 Other | | 0.02433 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11299 ave 11299 max 11299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13314e+06 ave 1.13314e+06 max 1.13314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133137 Ave neighs/atom = 283.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391971948793, Press = -0.11151244362168 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 274.105 -4274.4278 0 -4132.7398 357.66245 116166.02 129000 268.43831 -4268.6303 0 -4129.8715 590.41686 116205.31 Loop time of 12.8911 on 1 procs for 1000 steps with 4000 atoms Performance: 6.702 ns/day, 3.581 hours/ns, 77.573 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 | 12.697 | 12.697 | 12.697 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.95 Other | | 0.02201 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11331 ave 11331 max 11331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13485e+06 ave 1.13485e+06 max 1.13485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134852 Ave neighs/atom = 283.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387619987719, Press = -0.0318669493992748 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 268.43831 -4268.6303 0 -4129.8715 590.41686 116205.31 130000 277.49763 -4267.6555 0 -4124.2138 28.770433 116370.29 Loop time of 12.8624 on 1 procs for 1000 steps with 4000 atoms Performance: 6.717 ns/day, 3.573 hours/ns, 77.746 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 | 12.669 | 12.669 | 12.669 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049768 | 0.049768 | 0.049768 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.95 Other | | 0.02162 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11345 ave 11345 max 11345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1348e+06 ave 1.1348e+06 max 1.1348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134796 Ave neighs/atom = 283.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389628587482, Press = 0.113711520404409 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 277.49763 -4267.6555 0 -4124.2138 28.770433 116370.29 131000 271.48161 -4270.0177 0 -4129.6858 -764.4772 116518.47 Loop time of 12.913 on 1 procs for 1000 steps with 4000 atoms Performance: 6.691 ns/day, 3.587 hours/ns, 77.441 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 | 12.719 | 12.719 | 12.719 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.95 Other | | 0.02161 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11318 ave 11318 max 11318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13328e+06 ave 1.13328e+06 max 1.13328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133277 Ave neighs/atom = 283.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390174240738, Press = 0.0929549518664434 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 271.48161 -4270.0177 0 -4129.6858 -764.4772 116518.47 132000 271.46819 -4267.4161 0 -4127.0911 -375.43088 116467.54 Loop time of 12.9091 on 1 procs for 1000 steps with 4000 atoms Performance: 6.693 ns/day, 3.586 hours/ns, 77.465 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 | 12.717 | 12.717 | 12.717 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049247 | 0.049247 | 0.049247 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.94 Other | | 0.02121 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11237 ave 11237 max 11237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13243e+06 ave 1.13243e+06 max 1.13243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132433 Ave neighs/atom = 283.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390125069085, Press = -0.0634041976648237 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 271.46819 -4267.4161 0 -4127.0911 -375.43088 116467.54 133000 271.22277 -4271.4071 0 -4131.2089 88.078239 116281.81 Loop time of 12.8616 on 1 procs for 1000 steps with 4000 atoms Performance: 6.718 ns/day, 3.573 hours/ns, 77.751 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 | 12.669 | 12.669 | 12.669 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049632 | 0.049632 | 0.049632 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.95 Other | | 0.02136 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11332 ave 11332 max 11332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13292e+06 ave 1.13292e+06 max 1.13292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132925 Ave neighs/atom = 283.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37347667549, Press = -0.144170694189731 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 271.22277 -4271.4071 0 -4131.2089 88.078239 116281.81 134000 276.11805 -4269.6874 0 -4126.9589 77.912619 116321.19 Loop time of 13.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 6.511 ns/day, 3.686 hours/ns, 75.364 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.048 | 13.048 | 13.048 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052012 | 0.052012 | 0.052012 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13626 | 0.13626 | 0.13626 | 0.0 | 1.03 Other | | 0.03291 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11345 ave 11345 max 11345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13457e+06 ave 1.13457e+06 max 1.13457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134571 Ave neighs/atom = 283.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371080652409, Press = -0.184428510702456 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 276.11805 -4269.6874 0 -4126.9589 77.912619 116321.19 135000 273.70809 -4267.94 0 -4126.4572 279.1442 116299.25 Loop time of 12.2245 on 1 procs for 1000 steps with 4000 atoms Performance: 7.068 ns/day, 3.396 hours/ns, 81.803 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 | 12.039 | 12.039 | 12.039 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049169 | 0.049169 | 0.049169 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11514 | 0.11514 | 0.11514 | 0.0 | 0.94 Other | | 0.02133 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11450 ave 11450 max 11450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13398e+06 ave 1.13398e+06 max 1.13398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133978 Ave neighs/atom = 283.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363970641686, Press = -0.0307305078390333 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 273.70809 -4267.94 0 -4126.4572 279.1442 116299.25 136000 272.08174 -4274.1253 0 -4133.4832 170.20412 116216 Loop time of 12.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.598 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 | 12.069 | 12.069 | 12.069 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049338 | 0.049338 | 0.049338 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.94 Other | | 0.02145 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11366 ave 11366 max 11366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13406e+06 ave 1.13406e+06 max 1.13406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134062 Ave neighs/atom = 283.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358445437966, Press = -0.0496281805478238 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 272.08174 -4274.1253 0 -4133.4832 170.20412 116216 137000 270.32932 -4268.3363 0 -4128.6 828.41861 116155.86 Loop time of 12.0872 on 1 procs for 1000 steps with 4000 atoms Performance: 7.148 ns/day, 3.358 hours/ns, 82.732 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.904 | 11.904 | 11.904 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049237 | 0.049237 | 0.049237 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.94 Other | | 0.02104 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11283 ave 11283 max 11283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13469e+06 ave 1.13469e+06 max 1.13469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134686 Ave neighs/atom = 283.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353075627675, Press = 0.013800475069449 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 270.32932 -4268.3363 0 -4128.6 828.41861 116155.86 138000 270.10868 -4268.095 0 -4128.4728 216.72355 116308.95 Loop time of 13.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.051 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050941 | 0.050941 | 0.050941 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.89 Other | | 0.02203 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11362 ave 11362 max 11362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13577e+06 ave 1.13577e+06 max 1.13577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1135770 Ave neighs/atom = 283.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365458675088, Press = 0.0130032071142562 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 270.10868 -4268.095 0 -4128.4728 216.72355 116308.95 139000 273.03246 -4271.8107 0 -4130.6772 -239.3427 116355.78 Loop time of 19.7009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.759 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.422 | 19.422 | 19.422 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063462 | 0.063462 | 0.063462 | 0.0 | 0.32 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.92 Other | | 0.03404 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1337e+06 ave 1.1337e+06 max 1.1337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133705 Ave neighs/atom = 283.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367652500429, Press = -0.0632931549075191 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 273.03246 -4271.8107 0 -4130.6772 -239.3427 116355.78 140000 275.29023 -4268.5912 0 -4126.2905 -321.45409 116439.93 Loop time of 19.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.837 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 | 19.035 | 19.035 | 19.035 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065205 | 0.065205 | 0.065205 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.80 Other | | 0.03662 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11250 ave 11250 max 11250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13337e+06 ave 1.13337e+06 max 1.13337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133372 Ave neighs/atom = 283.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365073559203, Press = -0.109678580974012 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 275.29023 -4268.5912 0 -4126.2905 -321.45409 116439.93 141000 268.47427 -4271.6063 0 -4132.8289 -474.62072 116410.59 Loop time of 18.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 53.003 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0702 | 0.0702 | 0.0702 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21981 | 0.21981 | 0.21981 | 0.0 | 1.17 Other | | 0.05316 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11214 ave 11214 max 11214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13283e+06 ave 1.13283e+06 max 1.13283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132828 Ave neighs/atom = 283.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350654845695, Press = -0.122643985684304 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 268.47427 -4271.6063 0 -4132.8289 -474.62072 116410.59 142000 271.21645 -4268.3155 0 -4128.1207 -44.003732 116370.16 Loop time of 20.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.206 ns/day, 5.706 hours/ns, 48.680 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.24 | 20.24 | 20.24 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051447 | 0.051447 | 0.051447 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21269 | 0.21269 | 0.21269 | 0.0 | 1.04 Other | | 0.03762 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11275 ave 11275 max 11275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.13274e+06 ave 1.13274e+06 max 1.13274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132737 Ave neighs/atom = 283.184 Neighbor list builds = 0 Dangerous builds = 0 116340.152939911 ALL DONE Total wall time: 0:51:00