LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15999 3.15999 3.15999 Created orthogonal box = (0 0 0) to (31.5999 31.5999 31.5999) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000226974 secs Reading potential file ./SM_003882782678_000-files/b'Mo_Chen_PRM2017.snapcoeff' with DATE: 2017-09-18 SNAP Element = Mo, Radius 0.5, Weight 1 Reading potential file ./SM_003882782678_000-files/b'Mo_Chen_PRM2017.snapparam' with DATE: 2017-09-18 SNAP keyword rcutfac 4.615858 SNAP keyword twojmax 6 Initial system volume: 31554.1427988195 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.61586 ghost atom cutoff = 6.61586 binsize = 3.30793, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair snap, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -44736.203 -44736.203 -44811.95 -44811.95 293.15 293.15 31554.143 31554.143 2564.0558 2564.0558 1000 -44658.782 -44658.782 -44737.477 -44737.477 304.55786 304.55786 31755.231 31755.231 139.11491 139.11491 Loop time of 494.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.359 hours/ns, 2.022 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.33 | 494.33 | 494.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 0.01 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.02 Other | | 0.03139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44658.782 -44658.782 -44737.477 -44737.477 304.55786 304.55786 31755.231 31755.231 139.11491 139.11491 2000 -44657.709 -44657.709 -44733.359 -44733.359 292.77282 292.77282 31718.349 31718.349 3827.4703 3827.4703 Loop time of 532.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.048 hours/ns, 1.876 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.73 | 532.73 | 532.73 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.00 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.20732 | 0.20732 | 0.20732 | 0.0 | 0.04 Other | | 0.01134 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 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) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44657.709 -44657.709 -44733.359 -44733.359 292.77282 292.77282 31718.349 31718.349 3827.4703 3827.4703 3000 -44660.658 -44660.658 -44735.815 -44735.815 290.86805 290.86805 31763.078 31763.078 -304.86407 -304.86407 Loop time of 606.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.362 hours/ns, 1.650 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.84 | 605.84 | 605.84 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18667 | 0.18667 | 0.18667 | 0.0 | 0.03 Other | | 0.03159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 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) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44660.658 -44660.658 -44735.815 -44735.815 290.86805 290.86805 31763.078 31763.078 -304.86407 -304.86407 4000 -44657.236 -44657.236 -44732.009 -44732.009 289.38203 289.38203 31702.416 31702.416 5492.752 5492.752 Loop time of 638.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 177.453 hours/ns, 1.565 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 638.5 | 638.5 | 638.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096208 | 0.096208 | 0.096208 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20701 | 0.20701 | 0.20701 | 0.0 | 0.03 Other | | 0.03164 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44657.236 -44657.236 -44732.009 -44732.009 289.38203 289.38203 31702.416 31702.416 5492.752 5492.752 5000 -44660.092 -44660.092 -44742.378 -44742.378 318.45503 318.45503 31791.434 31791.434 -3415.8239 -3415.8239 Loop time of 630.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 175.254 hours/ns, 1.585 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 630.67 | 630.67 | 630.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085979 | 0.085979 | 0.085979 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.02 Other | | 0.01138 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.990020862597, Press = 203.58338679737 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44660.092 -44660.092 -44742.378 -44742.378 318.45503 318.45503 31791.434 31791.434 -3415.8239 -3415.8239 6000 -44658.315 -44658.315 -44737.121 -44737.121 304.98777 304.98777 31779.584 31779.584 -1452.8717 -1452.8717 Loop time of 555.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 154.250 hours/ns, 1.801 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 554.86 | 554.86 | 554.86 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075691 | 0.075691 | 0.075691 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3105 | 0.3105 | 0.3105 | 0.0 | 0.06 Other | | 0.05151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922701596834, Press = 9.1437458629325 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -44658.315 -44658.315 -44737.121 -44737.121 304.98777 304.98777 31779.584 31779.584 -1452.8717 -1452.8717 7000 -44657.342 -44657.342 -44732.903 -44732.903 292.42899 292.42899 31700.112 31700.112 5384.966 5384.966 Loop time of 548.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.350 hours/ns, 1.823 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.22 | 548.22 | 548.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.00 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19868 | 0.19868 | 0.2089 | 0.0 | 0.04 Other | | 0.01135 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.975547106236, Press = 13.1503123801596 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -44681.672 -44681.672 -44742.909 -44742.909 236.99314 236.99314 31765.418 31765.418 -2267.2126 -2267.2126 8000 -44680.492 -44680.492 -44739.912 -44739.912 229.95989 229.95989 31736.79 31736.79 584.68355 584.68355 Loop time of 532.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.865 hours/ns, 1.879 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.1 | 532.1 | 532.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055811 | 0.055811 | 0.055811 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.03 Other | | 0.01136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.035961897409, Press = 3.95744079951598 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44680.492 -44680.492 -44739.912 -44739.912 229.95989 229.95989 31736.79 31736.79 584.68355 584.68355 9000 -44678.724 -44678.724 -44740.761 -44740.761 240.09186 240.09186 31778.465 31778.465 -2839.4211 -2839.4211 Loop time of 551.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 153.253 hours/ns, 1.813 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.3 | 551.3 | 551.3 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.05 Other | | 0.01129 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.925809884937, Press = -4.30652217646744 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -44678.724 -44678.724 -44740.761 -44740.761 240.09186 240.09186 31778.465 31778.465 -2839.4211 -2839.4211 10000 -44680.679 -44680.679 -44745.186 -44745.186 249.64517 249.64517 31781.558 31781.558 -3991.082 -3991.082 Loop time of 543.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 150.883 hours/ns, 1.841 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.94 | 542.94 | 542.94 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045724 | 0.045724 | 0.045724 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17869 | 0.17869 | 0.17869 | 0.0 | 0.03 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.237189968282, Press = -8.9238824041773 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -44680.679 -44680.679 -44745.186 -44745.186 249.64517 249.64517 31781.558 31781.558 -3991.082 -3991.082 11000 -44681.234 -44681.234 -44743.636 -44743.636 241.50334 241.50334 31722.186 31722.186 919.00284 919.00284 Loop time of 487.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.444 hours/ns, 2.051 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.4 | 487.4 | 487.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065767 | 0.065767 | 0.065767 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.02 Other | | 0.01154 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.347453200939, Press = -8.98039812751853 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -44681.234 -44681.234 -44743.636 -44743.636 241.50334 241.50334 31722.186 31722.186 919.00284 919.00284 12000 -44682.838 -44682.838 -44747.776 -44747.776 251.31749 251.31749 31731.151 31731.151 -232.82209 -232.82209 Loop time of 523.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.422 hours/ns, 1.910 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.3 | 523.3 | 523.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055648 | 0.055648 | 0.055648 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.02 Other | | 0.03123 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.48939729979, Press = 2.34539414159351 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -44682.838 -44682.838 -44747.776 -44747.776 251.31749 251.31749 31731.151 31731.151 -232.82209 -232.82209 13000 -44679.322 -44679.322 -44747.54 -44747.54 264.00964 264.00964 31788.908 31788.908 -4925.1063 -4925.1063 Loop time of 483.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.324 hours/ns, 2.068 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.36 | 483.36 | 483.36 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16798 | 0.16798 | 0.16798 | 0.0 | 0.03 Other | | 0.01122 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.522760542101, Press = 1.6249394381289 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -44679.322 -44679.322 -44747.54 -44747.54 264.00964 264.00964 31788.908 31788.908 -4925.1063 -4925.1063 14000 -44679.594 -44679.594 -44743.821 -44743.821 248.56464 248.56464 31711.742 31711.742 2056.9341 2056.9341 Loop time of 448.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.604 hours/ns, 2.229 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.35 | 448.35 | 448.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048456 | 0.048456 | 0.048456 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.03 Other | | 0.0277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906269542672, Press = 9.95746885188811 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -44679.594 -44679.594 -44743.821 -44743.821 248.56464 248.56464 31711.742 31711.742 2056.9341 2056.9341 15000 -44679.872 -44679.872 -44742.873 -44742.873 243.8224 243.8224 31759.456 31759.456 -1554.4276 -1554.4276 Loop time of 424.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.831 hours/ns, 2.357 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.99 | 423.99 | 423.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046037 | 0.046037 | 0.046037 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.03 Other | | 0.0113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944842654534, Press = 7.73200021870505 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -44679.872 -44679.872 -44742.873 -44742.873 243.8224 243.8224 31759.456 31759.456 -1554.4276 -1554.4276 16000 -44678.132 -44678.132 -44738.595 -44738.595 233.99709 233.99709 31740.255 31740.255 393.28235 393.28235 Loop time of 415.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.438 hours/ns, 2.406 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.38 | 415.38 | 415.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046016 | 0.046016 | 0.046016 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.03 Other | | 0.03124 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.00926702859, Press = -1.84604387912883 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -44678.132 -44678.132 -44738.595 -44738.595 233.99709 233.99709 31740.255 31740.255 393.28235 393.28235 17000 -44682.867 -44682.867 -44746.855 -44746.855 247.64048 247.64048 31718.345 31718.345 875.30848 875.30848 Loop time of 385.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 106.958 hours/ns, 2.597 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.9 | 384.9 | 384.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10981 | 0.10981 | 0.10981 | 0.0 | 0.03 Other | | 0.01132 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933798503436, Press = 3.80611691687386 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -44682.867 -44682.867 -44746.855 -44746.855 247.64048 247.64048 31718.345 31718.345 875.30848 875.30848 18000 -44678.629 -44678.629 -44749.379 -44749.379 273.81236 273.81236 31723.938 31723.938 348.39774 348.39774 Loop time of 421.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 117.030 hours/ns, 2.374 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.07 | 421.07 | 421.07 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065824 | 0.065824 | 0.065824 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.04 Other | | 0.01132 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842668639324, Press = 1.85204691093462 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -44678.629 -44678.629 -44749.379 -44749.379 273.81236 273.81236 31723.938 31723.938 348.39774 348.39774 19000 -44680.437 -44680.437 -44745.391 -44745.391 251.37746 251.37746 31742.563 31742.563 -787.27967 -787.27967 Loop time of 377.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.781 hours/ns, 2.651 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.02 | 377.02 | 377.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.04 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764066027879, Press = 7.78728723926284 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -44680.437 -44680.437 -44745.391 -44745.391 251.37746 251.37746 31742.563 31742.563 -787.27967 -787.27967 20000 -44678.513 -44678.513 -44741.358 -44741.358 243.21617 243.21617 31772.628 31772.628 -2515.4685 -2515.4685 Loop time of 465.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.186 ns/day, 129.204 hours/ns, 2.150 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.83 | 464.83 | 464.83 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 0.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.25 | 0.25 | 0.25 | 0.0 | 0.05 Other | | 0.01138 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.810961400527, Press = 1.74088437426514 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -44678.513 -44678.513 -44741.358 -44741.358 243.21617 243.21617 31772.628 31772.628 -2515.4685 -2515.4685 21000 -44685.357 -44685.357 -44748.472 -44748.472 244.26265 244.26265 31711.225 31711.225 1035.7231 1035.7231 Loop time of 488.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.626 hours/ns, 2.048 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488 | 488 | 488 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026231 | 0.026231 | 0.026231 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21894 | 0.21894 | 0.21894 | 0.0 | 0.04 Other | | 0.01135 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815325912573, Press = -2.45566841796484 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -44685.357 -44685.357 -44748.472 -44748.472 244.26265 244.26265 31711.225 31711.225 1035.7231 1035.7231 22000 -44680.116 -44680.116 -44746.508 -44746.508 256.94594 256.94594 31755.947 31755.947 -1994.3889 -1994.3889 Loop time of 681.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.127 ns/day, 189.413 hours/ns, 1.467 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 681.48 | 681.48 | 681.48 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087853 | 0.087853 | 0.087853 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.29018 | 0.29018 | 0.29018 | 0.0 | 0.04 Other | | 0.03262 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.693665000593, Press = -1.5081271533311 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -44680.116 -44680.116 -44746.508 -44746.508 256.94594 256.94594 31755.947 31755.947 -1994.3889 -1994.3889 23000 -44683.414 -44683.414 -44749.283 -44749.283 254.92296 254.92296 31712.834 31712.834 868.46272 868.46272 Loop time of 689.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.125 ns/day, 191.395 hours/ns, 1.451 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.54 | 688.54 | 688.54 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040914 | 0.040914 | 0.040914 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.4102 | 0.4102 | 0.4102 | 0.0 | 0.06 Other | | 0.03149 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.709059387893, Press = -1.63232349929721 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -44683.414 -44683.414 -44749.283 -44749.283 254.92296 254.92296 31712.834 31712.834 868.46272 868.46272 24000 -44679.07 -44679.07 -44747.315 -44747.315 264.11464 264.11464 31758.356 31758.356 -2217.716 -2217.716 Loop time of 628.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 174.535 hours/ns, 1.592 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.99 | 627.99 | 627.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041819 | 0.041819 | 0.041819 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26243 | 0.26243 | 0.26243 | 0.0 | 0.04 Other | | 0.03146 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.653696487705, Press = 3.13069627837292 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -44679.07 -44679.07 -44747.315 -44747.315 264.11464 264.11464 31758.356 31758.356 -2217.716 -2217.716 25000 -44679.925 -44679.925 -44748.196 -44748.196 264.21393 264.21393 31755.01 31755.01 -2133.3372 -2133.3372 Loop time of 603.398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.611 hours/ns, 1.657 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.12 | 603.12 | 603.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026386 | 0.026386 | 0.026386 | 0.0 | 0.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23975 | 0.23975 | 0.23975 | 0.0 | 0.04 Other | | 0.01128 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.600360731564, Press = -2.42684993265375 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -44679.925 -44679.925 -44748.196 -44748.196 264.21393 264.21393 31755.01 31755.01 -2133.3372 -2133.3372 26000 -44680.98 -44680.98 -44747.722 -44747.722 258.29967 258.29967 31675.918 31675.918 4197.0095 4197.0095 Loop time of 547.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.031 hours/ns, 1.827 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.11 | 547.11 | 547.11 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046479 | 0.046479 | 0.046479 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.03 Other | | 0.01117 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.562723383804, Press = 1.27364213928984 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -44680.98 -44680.98 -44747.722 -44747.722 258.29967 258.29967 31675.918 31675.918 4197.0095 4197.0095 27000 -44677.792 -44677.792 -44746.913 -44746.913 267.50375 267.50375 31673.478 31673.478 4371.892 4371.892 Loop time of 578.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 160.746 hours/ns, 1.728 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.38 | 578.38 | 578.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066216 | 0.066216 | 0.066216 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.03 Other | | 0.05143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.555867528033, Press = 1.77590073245595 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -44677.792 -44677.792 -44746.913 -44746.913 267.50375 267.50375 31673.478 31673.478 4371.892 4371.892 28000 -44682.286 -44682.286 -44746.473 -44746.473 248.41238 248.41238 31718.615 31718.615 928.95134 928.95134 Loop time of 433.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.471 hours/ns, 2.306 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.47 | 433.47 | 433.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046469 | 0.046469 | 0.046469 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17161 | 0.17161 | 0.17161 | 0.0 | 0.04 Other | | 0.01206 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.534293090261, Press = -0.276033348884088 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -44682.286 -44682.286 -44746.473 -44746.473 248.41238 248.41238 31718.615 31718.615 928.95134 928.95134 29000 -44677.244 -44677.244 -44745.419 -44745.419 263.84154 263.84154 31774.741 31774.741 -3220.2478 -3220.2478 Loop time of 511.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.072 hours/ns, 1.955 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.19 | 511.19 | 511.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066505 | 0.066505 | 0.066505 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.04 Other | | 0.01159 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.619788186951, Press = -0.880420028960082 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -44677.244 -44677.244 -44745.419 -44745.419 263.84154 263.84154 31774.741 31774.741 -3220.2478 -3220.2478 30000 -44680.548 -44680.548 -44746.389 -44746.389 254.81229 254.81229 31700.493 31700.493 2403.2023 2403.2023 Loop time of 397.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.494 hours/ns, 2.514 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.53 | 397.53 | 397.53 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.03 Other | | 0.01137 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.693730831949, Press = 0.228024669503352 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -44680.548 -44680.548 -44746.389 -44746.389 254.81229 254.81229 31700.493 31700.493 2403.2023 2403.2023 31000 -44683.173 -44683.173 -44744.748 -44744.748 238.29932 238.29932 31687.145 31687.145 3621.1552 3621.1552 Loop time of 423.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.685 hours/ns, 2.360 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.42 | 423.42 | 423.42 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10644 | 0.10644 | 0.10644 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.03 Other | | 0.01133 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.739165591709, Press = 4.11598981617678 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -44683.173 -44683.173 -44744.748 -44744.748 238.29932 238.29932 31687.145 31687.145 3621.1552 3621.1552 32000 -44679.628 -44679.628 -44745.504 -44745.504 254.94676 254.94676 31740.675 31740.675 -715.01103 -715.01103 Loop time of 485.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.775 hours/ns, 2.061 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.94 | 484.94 | 484.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027528 | 0.027528 | 0.027528 | 0.0 | 0.01 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19025 | 0.19025 | 0.19025 | 0.0 | 0.04 Other | | 0.03196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.699141731168, Press = 0.0150013683468157 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -44679.628 -44679.628 -44745.504 -44745.504 254.94676 254.94676 31740.675 31740.675 -715.01103 -715.01103 33000 -44683.735 -44683.735 -44747.229 -44747.229 245.72774 245.72774 31718.203 31718.203 779.4826 779.4826 Loop time of 621.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.669 hours/ns, 1.609 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 621.4 | 621.4 | 621.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028089 | 0.028089 | 0.028089 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.03 Other | | 0.01204 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.629066242088, Press = 2.47525998563504 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -44683.735 -44683.735 -44747.229 -44747.229 245.72774 245.72774 31718.203 31718.203 779.4826 779.4826 34000 -44679.5 -44679.5 -44743.219 -44743.219 246.59935 246.59935 31749.433 31749.433 -1094.557 -1094.557 Loop time of 594.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.016 hours/ns, 1.683 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.77 | 593.77 | 593.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087642 | 0.087642 | 0.087642 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18768 | 0.18768 | 0.18768 | 0.0 | 0.03 Other | | 0.01172 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.62031387622, Press = 1.36631375973881 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -44679.5 -44679.5 -44743.219 -44743.219 246.59935 246.59935 31749.433 31749.433 -1094.557 -1094.557 35000 -44680.349 -44680.349 -44744.337 -44744.337 247.64345 247.64345 31782.641 31782.641 -3840.2199 -3840.2199 Loop time of 517.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.795 hours/ns, 1.932 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.29 | 517.29 | 517.29 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0471 | 0.0471 | 0.0471 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29246 | 0.29246 | 0.29246 | 0.0 | 0.06 Other | | 0.03156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.62934606875, Press = 0.508882073637141 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -44680.349 -44680.349 -44744.337 -44744.337 247.64345 247.64345 31782.641 31782.641 -3840.2199 -3840.2199 36000 -44682.846 -44682.846 -44745.25 -44745.25 241.50889 241.50889 31741.121 31741.121 -790.50662 -790.50662 Loop time of 644.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 178.939 hours/ns, 1.552 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.76 | 643.76 | 643.76 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17704 | 0.17704 | 0.17704 | 0.0 | 0.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20792 | 0.20792 | 0.20792 | 0.0 | 0.03 Other | | 0.03155 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674932381933, Press = 1.76706178126828 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -44682.846 -44682.846 -44745.25 -44745.25 241.50889 241.50889 31741.121 31741.121 -790.50662 -790.50662 37000 -44678.619 -44678.619 -44745.118 -44745.118 257.35598 257.35598 31730.68 31730.68 244.35805 244.35805 Loop time of 593.074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.743 hours/ns, 1.686 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 592.73 | 592.73 | 592.73 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18559 | 0.18559 | 0.18559 | 0.0 | 0.03 Other | | 0.05207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630626655786, Press = 1.02156796071491 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -44678.619 -44678.619 -44745.118 -44745.118 257.35598 257.35598 31730.68 31730.68 244.35805 244.35805 38000 -44682.629 -44682.629 -44745.961 -44745.961 245.10092 245.10092 31712.357 31712.357 1492.1626 1492.1626 Loop time of 498.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.342 hours/ns, 2.008 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.79 | 497.79 | 497.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.03 Other | | 0.03126 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.597224821954, Press = 1.13722262517086 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -44682.629 -44682.629 -44745.961 -44745.961 245.10092 245.10092 31712.357 31712.357 1492.1626 1492.1626 39000 -44680.538 -44680.538 -44746.631 -44746.631 255.78678 255.78678 31791.51 31791.51 -4794.7264 -4794.7264 Loop time of 493.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.012 hours/ns, 2.027 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493 | 493 | 493 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20788 | 0.20788 | 0.20788 | 0.0 | 0.04 Other | | 0.01125 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61994519859, Press = 0.642804263300669 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -44680.538 -44680.538 -44746.631 -44746.631 255.78678 255.78678 31791.51 31791.51 -4794.7264 -4794.7264 40000 -44678.407 -44678.407 -44741.465 -44741.465 244.04094 244.04094 31688.246 31688.246 4033.3975 4033.3975 Loop time of 473.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.541 hours/ns, 2.112 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.34 | 473.34 | 473.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.03 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.640688766008, Press = 0.849637598427889 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -44678.407 -44678.407 -44741.465 -44741.465 244.04094 244.04094 31688.246 31688.246 4033.3975 4033.3975 41000 -44681.279 -44681.279 -44746.856 -44746.856 253.78717 253.78717 31740.81 31740.81 -962.94309 -962.94309 Loop time of 531.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.666 hours/ns, 1.881 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.37 | 531.37 | 531.37 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045586 | 0.045586 | 0.045586 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.03 Other | | 0.03138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.693161244469, Press = 1.04950401610058 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -44681.279 -44681.279 -44746.856 -44746.856 253.78717 253.78717 31740.81 31740.81 -962.94309 -962.94309 42000 -44680.164 -44680.164 -44746.584 -44746.584 257.05151 257.05151 31765.426 31765.426 -2756.089 -2756.089 Loop time of 621.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.771 hours/ns, 1.608 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 621.66 | 621.66 | 621.66 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045734 | 0.045734 | 0.045734 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25374 | 0.25374 | 0.25374 | 0.0 | 0.04 Other | | 0.01174 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734385542271, Press = 1.35396511515778 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -44680.164 -44680.164 -44746.584 -44746.584 257.05151 257.05151 31765.426 31765.426 -2756.089 -2756.089 43000 -44681.479 -44681.479 -44746.731 -44746.731 252.52946 252.52946 31715.828 31715.828 1134.3314 1134.3314 Loop time of 628.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 174.575 hours/ns, 1.591 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.06 | 628.06 | 628.06 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26965 | 0.26965 | 0.26965 | 0.0 | 0.04 Other | | 0.03172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784246366534, Press = 0.710866747008687 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -44681.479 -44681.479 -44746.731 -44746.731 252.52946 252.52946 31715.828 31715.828 1134.3314 1134.3314 44000 -44681.233 -44681.233 -44745.71 -44745.71 249.5346 249.5346 31716.661 31716.661 1257.4038 1257.4038 Loop time of 686.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.126 ns/day, 190.712 hours/ns, 1.457 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 686.22 | 686.22 | 686.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080642 | 0.080642 | 0.080642 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23429 | 0.23429 | 0.23429 | 0.0 | 0.03 Other | | 0.03175 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775077385393, Press = 0.726720024969365 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -44681.233 -44681.233 -44745.71 -44745.71 249.5346 249.5346 31716.661 31716.661 1257.4038 1257.4038 45000 -44682.027 -44682.027 -44745.903 -44745.903 247.20738 247.20738 31715.179 31715.179 1202.9125 1202.9125 Loop time of 685.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.126 ns/day, 190.335 hours/ns, 1.459 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 684.79 | 684.79 | 684.79 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29448 | 0.29448 | 0.29448 | 0.0 | 0.04 Other | | 0.01176 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775635273035, Press = 1.20121385421125 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -44682.027 -44682.027 -44745.903 -44745.903 247.20738 247.20738 31715.179 31715.179 1202.9125 1202.9125 46000 -44681.893 -44681.893 -44745.547 -44745.547 246.3459 246.3459 31689.932 31689.932 3245.0823 3245.0823 Loop time of 691.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.125 ns/day, 192.143 hours/ns, 1.446 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 691.37 | 691.37 | 691.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065811 | 0.065811 | 0.065811 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23392 | 0.23392 | 0.23392 | 0.0 | 0.03 Other | | 0.04229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.71281325487, Press = 1.44365014336558 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -44681.893 -44681.893 -44745.547 -44745.547 246.3459 246.3459 31689.932 31689.932 3245.0823 3245.0823 47000 -44679.565 -44679.565 -44747.088 -44747.088 261.32323 261.32323 31729.97 31729.97 35.538042 35.538042 Loop time of 690.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.125 ns/day, 191.895 hours/ns, 1.448 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 690.49 | 690.49 | 690.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08615 | 0.08615 | 0.08615 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19138 | 0.19138 | 0.19138 | 0.0 | 0.03 Other | | 0.05176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.713797323318, Press = 1.45859339086649 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -44679.565 -44679.565 -44747.088 -44747.088 261.32323 261.32323 31729.97 31729.97 35.538042 35.538042 48000 -44680.118 -44680.118 -44746.098 -44746.098 255.3471 255.3471 31740.64 31740.64 -722.48441 -722.48441 Loop time of 663.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.130 ns/day, 184.439 hours/ns, 1.506 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.71 | 663.71 | 663.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21403 | 0.21403 | 0.21403 | 0.0 | 0.03 Other | | 0.0316 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.720328226546, Press = 1.86179984680893 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -44680.118 -44680.118 -44746.098 -44746.098 255.3471 255.3471 31740.64 31740.64 -722.48441 -722.48441 49000 -44682.325 -44682.325 -44749.463 -44749.463 259.83183 259.83183 31747.232 31747.232 -1810.845 -1810.845 Loop time of 671.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.475 hours/ns, 1.490 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.86 | 670.86 | 670.86 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27387 | 0.27387 | 0.27387 | 0.0 | 0.04 Other | | 0.07225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.699002785166, Press = -0.516596264478484 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -44682.325 -44682.325 -44749.463 -44749.463 259.83183 259.83183 31747.232 31747.232 -1810.845 -1810.845 50000 -44678.723 -44678.723 -44744.694 -44744.694 255.31568 255.31568 31723.517 31723.517 912.19357 912.19357 Loop time of 732.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.118 ns/day, 203.597 hours/ns, 1.364 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 732.65 | 732.65 | 732.65 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046174 | 0.046174 | 0.046174 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19632 | 0.19632 | 0.19632 | 0.0 | 0.03 Other | | 0.05186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.717739412168, Press = -0.211888991145245 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -44678.723 -44678.723 -44744.694 -44744.694 255.31568 255.31568 31723.517 31723.517 912.19357 912.19357 51000 -44681.476 -44681.476 -44747.165 -44747.165 254.22251 254.22251 31736.429 31736.429 -451.38961 -451.38961 Loop time of 713.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 198.147 hours/ns, 1.402 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.96 | 712.96 | 712.96 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27221 | 0.27221 | 0.27221 | 0.0 | 0.04 Other | | 0.05195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.77784423442, Press = 0.190417409177764 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -44681.476 -44681.476 -44747.165 -44747.165 254.22251 254.22251 31736.429 31736.429 -451.38961 -451.38961 52000 -44677.826 -44677.826 -44745.299 -44745.299 261.1273 261.1273 31719.086 31719.086 1165.9083 1165.9083 Loop time of 710.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 197.441 hours/ns, 1.407 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.46 | 710.46 | 710.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17513 | 0.17513 | 0.17513 | 0.0 | 0.02 Other | | 0.05214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819231629833, Press = 0.548481603488922 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -44677.826 -44677.826 -44745.299 -44745.299 261.1273 261.1273 31719.086 31719.086 1165.9083 1165.9083 53000 -44680.333 -44680.333 -44746.099 -44746.099 254.52123 254.52123 31716.6 31716.6 1208.4446 1208.4446 Loop time of 676.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.128 ns/day, 187.944 hours/ns, 1.478 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.16 | 676.16 | 676.16 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1263 | 0.1263 | 0.1263 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27809 | 0.27809 | 0.27809 | 0.0 | 0.04 Other | | 0.03205 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825798504344, Press = 0.29723598783435 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -44680.333 -44680.333 -44746.099 -44746.099 254.52123 254.52123 31716.6 31716.6 1208.4446 1208.4446 54000 -44680.986 -44680.986 -44748.757 -44748.757 262.28155 262.28155 31760.248 31760.248 -2688.4531 -2688.4531 Loop time of 660.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 183.474 hours/ns, 1.514 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.1 | 660.1 | 660.1 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086214 | 0.086214 | 0.086214 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29142 | 0.29142 | 0.29142 | 0.0 | 0.04 Other | | 0.03188 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840982082441, Press = 1.02934495101511 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -44680.986 -44680.986 -44748.757 -44748.757 262.28155 262.28155 31760.248 31760.248 -2688.4531 -2688.4531 55000 -44677.097 -44677.097 -44744.455 -44744.455 260.68504 260.68504 31728.754 31728.754 652.78025 652.78025 Loop time of 657.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 182.571 hours/ns, 1.521 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.9 | 656.9 | 656.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066119 | 0.066119 | 0.066119 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27604 | 0.27604 | 0.27604 | 0.0 | 0.04 Other | | 0.01182 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875174171361, Press = 0.122345758284534 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -44677.097 -44677.097 -44744.455 -44744.455 260.68504 260.68504 31728.754 31728.754 652.78025 652.78025 56000 -44681.97 -44681.97 -44746.556 -44746.556 249.95534 249.95534 31746.467 31746.467 -1378.8832 -1378.8832 Loop time of 657.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 182.668 hours/ns, 1.521 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.22 | 657.22 | 657.22 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054423 | 0.054423 | 0.054423 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27368 | 0.27368 | 0.27368 | 0.0 | 0.04 Other | | 0.0549 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901477228368, Press = 0.230565765763411 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -44681.97 -44681.97 -44746.556 -44746.556 249.95534 249.95534 31746.467 31746.467 -1378.8832 -1378.8832 57000 -44680.107 -44680.107 -44745.819 -44745.819 254.31413 254.31413 31749.96 31749.96 -1301.4586 -1301.4586 Loop time of 597.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 166.048 hours/ns, 1.673 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.33 | 597.33 | 597.33 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066163 | 0.066163 | 0.066163 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32569 | 0.32569 | 0.32569 | 0.0 | 0.05 Other | | 0.05176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862329792781, Press = -0.700622145827756 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -44680.107 -44680.107 -44745.819 -44745.819 254.31413 254.31413 31749.96 31749.96 -1301.4586 -1301.4586 58000 -44682.423 -44682.423 -44744.756 -44744.756 241.23329 241.23329 31716.764 31716.764 1283.0525 1283.0525 Loop time of 545.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.401 hours/ns, 1.835 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.74 | 544.74 | 544.74 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 0.03 Other | | 0.05184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859342215183, Press = 0.213399126809406 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -44682.423 -44682.423 -44744.756 -44744.756 241.23329 241.23329 31716.764 31716.764 1283.0525 1283.0525 59000 -44678.924 -44678.924 -44747.803 -44747.803 266.56797 266.56797 31707.973 31707.973 1678.7335 1678.7335 Loop time of 622.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.906 hours/ns, 1.607 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 622.12 | 622.12 | 622.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21379 | 0.21379 | 0.21379 | 0.0 | 0.03 Other | | 0.01315 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.864841938202, Press = 0.614232534048428 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -44678.924 -44678.924 -44747.803 -44747.803 266.56797 266.56797 31707.973 31707.973 1678.7335 1678.7335 60000 -44681.527 -44681.527 -44746.548 -44746.548 251.63854 251.63854 31727.836 31727.836 147.04238 147.04238 Loop time of 623.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 173.248 hours/ns, 1.603 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.31 | 623.31 | 623.31 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.03 Other | | 0.05329 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861846592888, Press = 0.60664451724961 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -44681.527 -44681.527 -44746.548 -44746.548 251.63854 251.63854 31727.836 31727.836 147.04238 147.04238 61000 -44681.556 -44681.556 -44746.571 -44746.571 251.61439 251.61439 31730.458 31730.458 1.3451912 1.3451912 Loop time of 569.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.152 ns/day, 158.118 hours/ns, 1.757 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.98 | 568.98 | 568.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079456 | 0.079456 | 0.079456 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.03 Other | | 0.01328 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873713194678, Press = 0.785810957847088 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -44681.556 -44681.556 -44746.571 -44746.571 251.61439 251.61439 31730.458 31730.458 1.3451912 1.3451912 62000 -44677.297 -44677.297 -44742.997 -44742.997 254.26922 254.26922 31739.802 31739.802 -74.843045 -74.843045 Loop time of 553.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 153.667 hours/ns, 1.808 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 552.96 | 552.96 | 552.96 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069327 | 0.069327 | 0.069327 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.03 Other | | 0.01332 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907341466193, Press = 0.27685078569546 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -44677.297 -44677.297 -44742.997 -44742.997 254.26922 254.26922 31739.802 31739.802 -74.843045 -74.843045 63000 -44682.109 -44682.109 -44746.669 -44746.669 249.85211 249.85211 31729.553 31729.553 -33.037229 -33.037229 Loop time of 459.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.662 hours/ns, 2.176 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.37 | 459.37 | 459.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030274 | 0.030274 | 0.030274 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17459 | 0.17459 | 0.17459 | 0.0 | 0.04 Other | | 0.01394 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920787955076, Press = 0.51869956863911 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -44682.109 -44682.109 -44746.669 -44746.669 249.85211 249.85211 31729.553 31729.553 -33.037229 -33.037229 64000 -44678.336 -44678.336 -44745.642 -44745.642 260.48494 260.48494 31747.842 31747.842 -1142.0098 -1142.0098 Loop time of 435.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 120.953 hours/ns, 2.297 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.19 | 435.19 | 435.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070414 | 0.070414 | 0.070414 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.04 Other | | 0.01414 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915373834773, Press = 0.176580817332366 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -44678.336 -44678.336 -44745.642 -44745.642 260.48494 260.48494 31747.842 31747.842 -1142.0098 -1142.0098 65000 -44683.946 -44683.946 -44747.922 -44747.922 247.59273 247.59273 31710.731 31710.731 1313.4759 1313.4759 Loop time of 402.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.782 hours/ns, 2.485 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.1 | 402.1 | 402.1 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029711 | 0.029711 | 0.029711 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23294 | 0.23294 | 0.23294 | 0.0 | 0.06 Other | | 0.05381 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906236211142, Press = 0.434197169966175 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -44683.946 -44683.946 -44747.922 -44747.922 247.59273 247.59273 31710.731 31710.731 1313.4759 1313.4759 66000 -44678.537 -44678.537 -44745.054 -44745.054 257.42475 257.42475 31729.159 31729.159 301.47691 301.47691 Loop time of 406.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.821 hours/ns, 2.462 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.96 | 405.96 | 405.96 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049987 | 0.049987 | 0.049987 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.03 Other | | 0.0139 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.883017632157, Press = 0.325221432371251 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -44678.537 -44678.537 -44745.054 -44745.054 257.42475 257.42475 31729.159 31729.159 301.47691 301.47691 67000 -44681.229 -44681.229 -44746.038 -44746.038 250.81807 250.81807 31711.774 31711.774 1593.8902 1593.8902 Loop time of 389.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.299 hours/ns, 2.565 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.65 | 389.65 | 389.65 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030138 | 0.030138 | 0.030138 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18315 | 0.18315 | 0.18315 | 0.0 | 0.05 Other | | 0.0138 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861221380524, Press = 0.393406271080569 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -44681.229 -44681.229 -44746.038 -44746.038 250.81807 250.81807 31711.774 31711.774 1593.8902 1593.8902 68000 -44680.125 -44680.125 -44744.017 -44744.017 247.26854 247.26854 31719.072 31719.072 1275.7868 1275.7868 Loop time of 467.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.185 ns/day, 129.728 hours/ns, 2.141 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.77 | 466.77 | 466.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.02 Other | | 0.01291 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858085660029, Press = 0.832330139045041 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -44680.125 -44680.125 -44744.017 -44744.017 247.26854 247.26854 31719.072 31719.072 1275.7868 1275.7868 69000 -44677.464 -44677.464 -44745.421 -44745.421 262.99979 262.99979 31744.401 31744.401 -828.8933 -828.8933 Loop time of 404.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.322 hours/ns, 2.473 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.16 | 404.16 | 404.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02935 | 0.02935 | 0.02935 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14164 | 0.14164 | 0.14164 | 0.0 | 0.04 Other | | 0.03352 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887972257712, Press = 1.15638669016313 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -44677.464 -44677.464 -44745.421 -44745.421 262.99979 262.99979 31744.401 31744.401 -828.8933 -828.8933 70000 -44680.623 -44680.623 -44745.126 -44745.126 249.63249 249.63249 31722.616 31722.616 954.83461 954.83461 Loop time of 540.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 150.274 hours/ns, 1.848 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.71 | 540.71 | 540.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069083 | 0.069083 | 0.069083 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.03 Other | | 0.01299 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89903900196, Press = 0.614817522970536 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -44680.623 -44680.623 -44745.126 -44745.126 249.63249 249.63249 31722.616 31722.616 954.83461 954.83461 71000 -44677.579 -44677.579 -44744.508 -44744.508 259.02279 259.02279 31782.511 31782.511 -3664.5305 -3664.5305 Loop time of 483.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.297 hours/ns, 2.068 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.24 | 483.24 | 483.24 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048763 | 0.048763 | 0.048763 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1699 | 0.1699 | 0.1699 | 0.0 | 0.04 Other | | 0.01296 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933560631536, Press = 1.00914994578936 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -44677.579 -44677.579 -44744.508 -44744.508 259.02279 259.02279 31782.511 31782.511 -3664.5305 -3664.5305 72000 -44681.1 -44681.1 -44745.913 -44745.913 250.83534 250.83534 31744.497 31744.497 -985.82517 -985.82517 Loop time of 435.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 120.914 hours/ns, 2.297 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.09 | 435.09 | 435.09 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049082 | 0.049082 | 0.049082 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13731 | 0.13731 | 0.13731 | 0.0 | 0.03 Other | | 0.01379 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 31732.5374587009 LAMMPS calculation completed 283 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -44670.401 -44670.401 -44740.954 -44740.954 273.0446 273.0446 31741.575 31741.575 276.73946 276.73946 73000 -44673.117 -44673.117 -44742.361 -44742.361 267.98178 267.98178 31759.491 31759.491 -1383.7875 -1383.7875 Loop time of 437.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.538 hours/ns, 2.286 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 437.3 | 437.3 | 437.3 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048658 | 0.048658 | 0.048658 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17107 | 0.17107 | 0.17107 | 0.0 | 0.04 Other | | 0.01324 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358369359442, Press = 0.95900085508599 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -44673.117 -44673.117 -44742.361 -44742.361 267.98178 267.98178 31759.491 31759.491 -1383.7875 -1383.7875 74000 -44669.143 -44669.143 -44738.471 -44738.471 268.30623 268.30623 31758.693 31758.693 -603.47732 -603.47732 Loop time of 432.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.273 hours/ns, 2.310 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.71 | 432.71 | 432.71 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069099 | 0.069099 | 0.069099 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.04 Other | | 0.03336 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.325487148823, Press = 0.818846181424243 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -44669.143 -44669.143 -44738.471 -44738.471 268.30623 268.30623 31758.693 31758.693 -603.47732 -603.47732 75000 -44674.453 -44674.453 -44743 -44743 265.28408 265.28408 31735.528 31735.528 359.96473 359.96473 Loop time of 529.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 146.991 hours/ns, 1.890 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.92 | 528.92 | 528.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04814 | 0.04814 | 0.04814 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.03 Other | | 0.05131 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307093819225, Press = 1.94180969049211 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -44674.453 -44674.453 -44743 -44743 265.28408 265.28408 31735.528 31735.528 359.96473 359.96473 76000 -44668.934 -44668.934 -44740.256 -44740.256 276.02589 276.02589 31741.822 31741.822 313.01444 313.01444 Loop time of 517.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.630 hours/ns, 1.934 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.77 | 516.77 | 516.77 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027961 | 0.027961 | 0.027961 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2395 | 0.2395 | 0.2395 | 0.0 | 0.05 Other | | 0.03266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277166529409, Press = 1.67873382883394 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -44668.934 -44668.934 -44740.256 -44740.256 276.02589 276.02589 31741.822 31741.822 313.01444 313.01444 77000 -44672.215 -44672.215 -44742.013 -44742.013 270.12862 270.12862 31721.296 31721.296 1652.8929 1652.8929 Loop time of 470.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.183 ns/day, 130.800 hours/ns, 2.124 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.61 | 470.61 | 470.61 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068722 | 0.068722 | 0.068722 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19007 | 0.19007 | 0.19007 | 0.0 | 0.04 Other | | 0.01297 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252427764271, Press = 0.750557074660174 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -44672.215 -44672.215 -44742.013 -44742.013 270.12862 270.12862 31721.296 31721.296 1652.8929 1652.8929 78000 -44668.292 -44668.292 -44740.338 -44740.338 278.8223 278.8223 31740.214 31740.214 500.6354 500.6354 Loop time of 533.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.152 hours/ns, 1.875 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.06 | 533.06 | 533.06 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088543 | 0.088543 | 0.088543 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18931 | 0.18931 | 0.18931 | 0.0 | 0.04 Other | | 0.01272 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237332149689, Press = 1.71908656685396 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -44668.292 -44668.292 -44740.338 -44740.338 278.8223 278.8223 31740.214 31740.214 500.6354 500.6354 79000 -44667.239 -44667.239 -44740.123 -44740.123 282.07056 282.07056 31729.778 31729.778 1400.1154 1400.1154 Loop time of 530.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.445 hours/ns, 1.884 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.57 | 530.57 | 530.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068002 | 0.068002 | 0.068002 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.03 Other | | 0.01289 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238568261138, Press = 1.63076436542868 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -44667.239 -44667.239 -44740.123 -44740.123 282.07056 282.07056 31729.778 31729.778 1400.1154 1400.1154 80000 -44670.22 -44670.22 -44739.597 -44739.597 268.49808 268.49808 31740.033 31740.033 577.51551 577.51551 Loop time of 582.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 161.859 hours/ns, 1.716 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.34 | 582.34 | 582.34 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067605 | 0.067605 | 0.067605 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 0.03 Other | | 0.09239 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277823580915, Press = 1.08268245876188 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -44670.22 -44670.22 -44739.597 -44739.597 268.49808 268.49808 31740.033 31740.033 577.51551 577.51551 81000 -44669.596 -44669.596 -44741.129 -44741.129 276.84294 276.84294 31733.089 31733.089 992.19457 992.19457 Loop time of 536.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.081 hours/ns, 1.863 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.37 | 536.37 | 536.37 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04732 | 0.04732 | 0.04732 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26093 | 0.26093 | 0.26093 | 0.0 | 0.05 Other | | 0.01249 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295218855695, Press = 1.06485363487788 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -44669.596 -44669.596 -44741.129 -44741.129 276.84294 276.84294 31733.089 31733.089 992.19457 992.19457 82000 -44672.67 -44672.67 -44742.956 -44742.956 272.01595 272.01595 31736.14 31736.14 331.18808 331.18808 Loop time of 547.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.997 hours/ns, 1.828 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.04 | 547.04 | 547.04 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04746 | 0.04746 | 0.04746 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.087227 | 0.087227 | 0.087227 | 0.0 | 0.02 Other | | 0.0123 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295824949341, Press = 1.36780975544457 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -44672.67 -44672.67 -44742.956 -44742.956 272.01595 272.01595 31736.14 31736.14 331.18808 331.18808 83000 -44669.263 -44669.263 -44739.283 -44739.283 270.98401 270.98401 31768.951 31768.951 -1578.9822 -1578.9822 Loop time of 547.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.152 hours/ns, 1.826 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.5 | 547.5 | 547.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087433 | 0.087433 | 0.087433 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.03 Other | | 0.0123 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.285815883161, Press = 1.14770857895002 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -44669.263 -44669.263 -44739.283 -44739.283 270.98401 270.98401 31768.951 31768.951 -1578.9822 -1578.9822 84000 -44671.864 -44671.864 -44739.88 -44739.88 263.22746 263.22746 31780.873 31780.873 -2709.4695 -2709.4695 Loop time of 585.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 162.657 hours/ns, 1.708 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.29 | 585.29 | 585.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047352 | 0.047352 | 0.047352 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19694 | 0.19694 | 0.19694 | 0.0 | 0.03 Other | | 0.03234 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263396977395, Press = 1.29438139885331 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -44671.864 -44671.864 -44739.88 -44739.88 263.22746 263.22746 31780.873 31780.873 -2709.4695 -2709.4695 85000 -44669.14 -44669.14 -44741.096 -44741.096 278.47977 278.47977 31737.993 31737.993 617.91379 617.91379 Loop time of 545.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.461 hours/ns, 1.834 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.99 | 544.99 | 544.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067569 | 0.067569 | 0.067569 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.03 Other | | 0.05241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263010776301, Press = 1.81299161939983 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -44669.14 -44669.14 -44741.096 -44741.096 278.47977 278.47977 31737.993 31737.993 617.91379 617.91379 86000 -44669.836 -44669.836 -44738.819 -44738.819 266.9721 266.9721 31718.758 31718.758 2480.2372 2480.2372 Loop time of 434.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.743 hours/ns, 2.301 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 434.43 | 434.43 | 434.43 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048132 | 0.048132 | 0.048132 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.04 Other | | 0.03255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256988179896, Press = 1.65954807816511 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -44669.836 -44669.836 -44738.819 -44738.819 266.9721 266.9721 31718.758 31718.758 2480.2372 2480.2372 87000 -44670.334 -44670.334 -44741.769 -44741.769 276.46034 276.46034 31750.77 31750.77 -510.02521 -510.02521 Loop time of 413.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.822 hours/ns, 2.419 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.13 | 413.13 | 413.13 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028586 | 0.028586 | 0.028586 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.04 Other | | 0.0328 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256110259661, Press = 0.938882009618184 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -44670.334 -44670.334 -44741.769 -44741.769 276.46034 276.46034 31750.77 31750.77 -510.02521 -510.02521 88000 -44668.145 -44668.145 -44738.84 -44738.84 273.59774 273.59774 31762.642 31762.642 -1001.8793 -1001.8793 Loop time of 416.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.582 hours/ns, 2.403 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.81 | 415.81 | 415.81 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068903 | 0.068903 | 0.068903 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2087 | 0.2087 | 0.2087 | 0.0 | 0.05 Other | | 0.01286 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.261228115911, Press = 0.59999838446262 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -44668.145 -44668.145 -44738.84 -44738.84 273.59774 273.59774 31762.642 31762.642 -1001.8793 -1001.8793 89000 -44670.445 -44670.445 -44740.702 -44740.702 271.90423 271.90423 31753.716 31753.716 -708.40506 -708.40506 Loop time of 438.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.705 hours/ns, 2.282 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 437.89 | 437.89 | 437.89 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04835 | 0.04835 | 0.04835 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.04 Other | | 0.03294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.262262185346, Press = 1.17564842897101 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -44670.445 -44670.445 -44740.702 -44740.702 271.90423 271.90423 31753.716 31753.716 -708.40506 -708.40506 90000 -44667.711 -44667.711 -44739.482 -44739.482 277.75884 277.75884 31747.37 31747.37 236.35511 236.35511 Loop time of 430.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.699 hours/ns, 2.321 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.68 | 430.68 | 430.68 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092335 | 0.092335 | 0.092335 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.03 Other | | 0.01302 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269513425501, Press = 0.776422499888644 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -44667.711 -44667.711 -44739.482 -44739.482 277.75884 277.75884 31747.37 31747.37 236.35511 236.35511 91000 -44671.081 -44671.081 -44740.299 -44740.299 267.87996 267.87996 31708.113 31708.113 3059.4743 3059.4743 Loop time of 429.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.253 hours/ns, 2.329 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.02 | 429.02 | 429.02 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088699 | 0.088699 | 0.088699 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.04 Other | | 0.03277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254018994185, Press = 0.617809880513682 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -44671.081 -44671.081 -44740.299 -44740.299 267.87996 267.87996 31708.113 31708.113 3059.4743 3059.4743 92000 -44671.74 -44671.74 -44740.474 -44740.474 266.00555 266.00555 31748.19 31748.19 -154.94773 -154.94773 Loop time of 417.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 116.026 hours/ns, 2.394 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.48 | 417.48 | 417.48 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088618 | 0.088618 | 0.088618 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.03 Other | | 0.01296 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.24485593002, Press = 0.467752829140802 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -44671.74 -44671.74 -44740.474 -44740.474 266.00555 266.00555 31748.19 31748.19 -154.94773 -154.94773 93000 -44667.906 -44667.906 -44738.085 -44738.085 271.59925 271.59925 31781.74 31781.74 -2295.5553 -2295.5553 Loop time of 402.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.809 hours/ns, 2.484 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.34 | 402.34 | 402.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029646 | 0.029646 | 0.029646 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.132 | 0.132 | 0.132 | 0.0 | 0.03 Other | | 0.01391 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21959105344, Press = 0.56045572111925 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -44667.906 -44667.906 -44738.085 -44738.085 271.59925 271.59925 31781.74 31781.74 -2295.5553 -2295.5553 94000 -44669.009 -44669.009 -44739.259 -44739.259 271.87253 271.87253 31821.951 31821.951 -5748.6072 -5748.6072 Loop time of 363.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.906 hours/ns, 2.753 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.07 | 363.07 | 363.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.04 Other | | 0.03445 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19150597603, Press = 0.948001585072597 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -44669.009 -44669.009 -44739.259 -44739.259 271.87253 271.87253 31821.951 31821.951 -5748.6072 -5748.6072 95000 -44666.486 -44666.486 -44737.661 -44737.661 275.45312 275.45312 31752.485 31752.485 5.9745944 5.9745944 Loop time of 443.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.292 hours/ns, 2.253 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.64 | 443.64 | 443.64 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029597 | 0.029597 | 0.029597 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17206 | 0.17206 | 0.17206 | 0.0 | 0.04 Other | | 0.0133 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186359085226, Press = 1.36649153963442 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -44666.486 -44666.486 -44737.661 -44737.661 275.45312 275.45312 31752.485 31752.485 5.9745944 5.9745944 96000 -44669.751 -44669.751 -44741.146 -44741.146 276.30825 276.30825 31736.123 31736.123 756.64614 756.64614 Loop time of 496.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.886 hours/ns, 2.015 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.17 | 496.17 | 496.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.03 Other | | 0.01324 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216035028617, Press = 1.56041718997447 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -44669.751 -44669.751 -44741.146 -44741.146 276.30825 276.30825 31736.123 31736.123 756.64614 756.64614 97000 -44667.837 -44667.837 -44738.873 -44738.873 274.91633 274.91633 31752.408 31752.408 -49.000252 -49.000252 Loop time of 515.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.284 hours/ns, 1.939 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.5 | 515.5 | 515.5 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029806 | 0.029806 | 0.029806 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23503 | 0.23503 | 0.23503 | 0.0 | 0.05 Other | | 0.05417 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214971719609, Press = 1.14294536860178 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -44667.837 -44667.837 -44738.873 -44738.873 274.91633 274.91633 31752.408 31752.408 -49.000252 -49.000252 98000 -44670.806 -44670.806 -44740.86 -44740.86 271.11412 271.11412 31735.834 31735.834 694.82755 694.82755 Loop time of 476.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.431 hours/ns, 2.098 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.51 | 476.51 | 476.51 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04969 | 0.04969 | 0.04969 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.03 Other | | 0.03355 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.243583561972, Press = 0.968674554089218 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -44670.806 -44670.806 -44740.86 -44740.86 271.11412 271.11412 31735.834 31735.834 694.82755 694.82755 99000 -44668.902 -44668.902 -44740.024 -44740.024 275.25021 275.25021 31720.355 31720.355 2199.8854 2199.8854 Loop time of 400.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.280 hours/ns, 2.496 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.43 | 400.43 | 400.43 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029693 | 0.029693 | 0.029693 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.03 Other | | 0.01354 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246930047456, Press = 1.08870460727699 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -44668.902 -44668.902 -44740.024 -44740.024 275.25021 275.25021 31720.355 31720.355 2199.8854 2199.8854 100000 -44669.533 -44669.533 -44740.53 -44740.53 274.76445 274.76445 31746.203 31746.203 154.74179 154.74179 Loop time of 394.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.598 hours/ns, 2.535 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.33 | 394.33 | 394.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029882 | 0.029882 | 0.029882 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.04 Other | | 0.0136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23647716738, Press = 0.717043956239638 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -44669.533 -44669.533 -44740.53 -44740.53 274.76445 274.76445 31746.203 31746.203 154.74179 154.74179 101000 -44666.683 -44666.683 -44736.698 -44736.698 270.96463 270.96463 31768.148 31768.148 -1019.6561 -1019.6561 Loop time of 469.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.335 hours/ns, 2.131 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 468.88 | 468.88 | 468.88 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050698 | 0.050698 | 0.050698 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25605 | 0.25605 | 0.25605 | 0.0 | 0.05 Other | | 0.01424 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254165978374, Press = 0.877425157906615 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -44666.683 -44666.683 -44736.698 -44736.698 270.96463 270.96463 31768.148 31768.148 -1019.6561 -1019.6561 102000 -44669.793 -44669.793 -44738.511 -44738.511 265.94706 265.94706 31776.084 31776.084 -2149.5441 -2149.5441 Loop time of 424.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.923 hours/ns, 2.356 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.27 | 424.27 | 424.27 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070045 | 0.070045 | 0.070045 | 0.0 | 0.02 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.04 Other | | 0.03382 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257734971298, Press = 0.679714428396127 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -44669.793 -44669.793 -44738.511 -44738.511 265.94706 265.94706 31776.084 31776.084 -2149.5441 -2149.5441 103000 -44665.775 -44665.775 -44738.018 -44738.018 279.58695 279.58695 31786.6 31786.6 -2619.622 -2619.622 Loop time of 463.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.186 ns/day, 128.715 hours/ns, 2.158 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.21 | 463.21 | 463.21 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028516 | 0.028516 | 0.028516 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.03 Other | | 0.01286 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.278735542473, Press = 1.07422974897356 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -44665.775 -44665.775 -44738.018 -44738.018 279.58695 279.58695 31786.6 31786.6 -2619.622 -2619.622 104000 -44671.736 -44671.736 -44742.321 -44742.321 273.17132 273.17132 31758.772 31758.772 -1257.5999 -1257.5999 Loop time of 462.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.187 ns/day, 128.374 hours/ns, 2.164 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.94 | 461.94 | 461.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.03 Other | | 0.03278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287723717146, Press = 1.39152220608358 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -44671.736 -44671.736 -44742.321 -44742.321 273.17132 273.17132 31758.772 31758.772 -1257.5999 -1257.5999 105000 -44668.506 -44668.506 -44741.179 -44741.179 281.25119 281.25119 31738.809 31738.809 399.24809 399.24809 Loop time of 508.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.286 hours/ns, 1.966 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.38 | 508.38 | 508.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067863 | 0.067863 | 0.067863 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16865 | 0.16865 | 0.16865 | 0.0 | 0.03 Other | | 0.0125 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.279386639952, Press = 0.909078695911799 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -44668.506 -44668.506 -44741.179 -44741.179 281.25119 281.25119 31738.809 31738.809 399.24809 399.24809 106000 -44669.74 -44669.74 -44741.416 -44741.416 277.39503 277.39503 31758.162 31758.162 -1097.163 -1097.163 Loop time of 447.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.296 hours/ns, 2.235 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.3 | 447.3 | 447.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048329 | 0.048329 | 0.048329 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.02 Other | | 0.01315 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256434617077, Press = 1.04255198780394 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -44669.74 -44669.74 -44741.416 -44741.416 277.39503 277.39503 31758.162 31758.162 -1097.163 -1097.163 107000 -44668.39 -44668.39 -44739.456 -44739.456 275.03632 275.03632 31723.168 31723.168 2067.1748 2067.1748 Loop time of 392.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.912 hours/ns, 2.550 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.89 | 391.89 | 391.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029134 | 0.029134 | 0.029134 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13024 | 0.13024 | 0.13024 | 0.0 | 0.03 Other | | 0.03348 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.241804940464, Press = 0.699162981808581 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -44668.39 -44668.39 -44739.456 -44739.456 275.03632 275.03632 31723.168 31723.168 2067.1748 2067.1748 108000 -44671.912 -44671.912 -44740.426 -44740.426 265.15462 265.15462 31702.905 31702.905 3509.2288 3509.2288 Loop time of 367.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.173 hours/ns, 2.719 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.63 | 367.63 | 367.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02955 | 0.02955 | 0.02955 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.04 Other | | 0.01364 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22604299674, Press = 0.487095947506571 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -44671.912 -44671.912 -44740.426 -44740.426 265.15462 265.15462 31702.905 31702.905 3509.2288 3509.2288 109000 -44668.136 -44668.136 -44739.845 -44739.845 277.5223 277.5223 31723.697 31723.697 1947.6981 1947.6981 Loop time of 493.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.159 hours/ns, 2.025 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.54 | 493.54 | 493.54 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088072 | 0.088072 | 0.088072 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.02 Other | | 0.03268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219811295645, Press = 0.418033518863546 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -44668.136 -44668.136 -44739.845 -44739.845 277.5223 277.5223 31723.697 31723.697 1947.6981 1947.6981 110000 -44673.466 -44673.466 -44741.82 -44741.82 264.53874 264.53874 31765.254 31765.254 -1833.4494 -1833.4494 Loop time of 442.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 122.918 hours/ns, 2.260 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.3 | 442.3 | 442.3 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.03 Other | | 0.01264 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207349172536, Press = 0.879447851912172 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -44673.466 -44673.466 -44741.82 -44741.82 264.53874 264.53874 31765.254 31765.254 -1833.4494 -1833.4494 111000 -44668.59 -44668.59 -44738.481 -44738.481 270.48305 270.48305 31766.597 31766.597 -1227.9966 -1227.9966 Loop time of 482.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.998 hours/ns, 2.073 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.1 | 482.1 | 482.1 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048251 | 0.048251 | 0.048251 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22883 | 0.22883 | 0.22883 | 0.0 | 0.05 Other | | 0.01255 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190151707556, Press = 0.714747576004219 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -44668.59 -44668.59 -44738.481 -44738.481 270.48305 270.48305 31766.597 31766.597 -1227.9966 -1227.9966 112000 -44670.33 -44670.33 -44740.584 -44740.584 271.89139 271.89139 31723.924 31723.924 1720.8762 1720.8762 Loop time of 434.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.567 hours/ns, 2.304 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.82 | 433.82 | 433.82 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17695 | 0.17695 | 0.17695 | 0.0 | 0.04 Other | | 0.01256 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182648864617, Press = 0.638958147090363 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -44670.33 -44670.33 -44740.584 -44740.584 271.89139 271.89139 31723.924 31723.924 1720.8762 1720.8762 113000 -44669.442 -44669.442 -44740.132 -44740.132 273.57896 273.57896 31735.576 31735.576 845.58274 845.58274 Loop time of 474.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.718 hours/ns, 2.109 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.93 | 473.93 | 473.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18941 | 0.18941 | 0.18941 | 0.0 | 0.04 Other | | 0.03283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182555222292, Press = 0.874425376945248 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -44669.442 -44669.442 -44740.132 -44740.132 273.57896 273.57896 31735.576 31735.576 845.58274 845.58274 114000 -44670.376 -44670.376 -44739.931 -44739.931 269.18174 269.18174 31753.485 31753.485 -531.41702 -531.41702 Loop time of 522.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.024 hours/ns, 1.915 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.88 | 521.88 | 521.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047759 | 0.047759 | 0.047759 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.03 Other | | 0.01253 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.158713565952, Press = 1.26512889030114 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -44670.376 -44670.376 -44739.931 -44739.931 269.18174 269.18174 31753.485 31753.485 -531.41702 -531.41702 115000 -44671.412 -44671.412 -44742.522 -44742.522 275.20498 275.20498 31757.566 31757.566 -1323.2773 -1323.2773 Loop time of 462.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.187 ns/day, 128.475 hours/ns, 2.162 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.26 | 462.26 | 462.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067863 | 0.067863 | 0.067863 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16922 | 0.16922 | 0.16922 | 0.0 | 0.04 Other | | 0.0127 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162012340428, Press = 1.09402849057894 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -44671.412 -44671.412 -44742.522 -44742.522 275.20498 275.20498 31757.566 31757.566 -1323.2773 -1323.2773 116000 -44666.044 -44666.044 -44739.516 -44739.516 284.34422 284.34422 31743.27 31743.27 399.2044 399.2044 Loop time of 456.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 126.770 hours/ns, 2.191 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.2 | 456.2 | 456.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028111 | 0.028111 | 0.028111 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.03 Other | | 0.0125 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.179767175331, Press = 0.681557898639217 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -44666.044 -44666.044 -44739.516 -44739.516 284.34422 284.34422 31743.27 31743.27 399.2044 399.2044 117000 -44669.247 -44669.247 -44739.414 -44739.414 271.55189 271.55189 31717.652 31717.652 2394.6257 2394.6257 Loop time of 517.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.752 hours/ns, 1.932 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.34 | 517.34 | 517.34 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047426 | 0.047426 | 0.047426 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.02 Other | | 0.01213 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189986736032, Press = 0.496456499563966 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -44669.247 -44669.247 -44739.414 -44739.414 271.55189 271.55189 31717.652 31717.652 2394.6257 2394.6257 118000 -44670.648 -44670.648 -44738.778 -44738.778 263.66801 263.66801 31740.625 31740.625 624.26087 624.26087 Loop time of 559.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 155.392 hours/ns, 1.788 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 559.16 | 559.16 | 559.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.02 Other | | 0.01229 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195316007946, Press = 0.496717276396978 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -44670.648 -44670.648 -44738.778 -44738.778 263.66801 263.66801 31740.625 31740.625 624.26087 624.26087 119000 -44666.239 -44666.239 -44737.512 -44737.512 275.83355 275.83355 31787.819 31787.819 -2742.8299 -2742.8299 Loop time of 549.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.692 hours/ns, 1.819 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.39 | 549.39 | 549.39 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047122 | 0.047122 | 0.047122 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 0.03 Other | | 0.07217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210478341826, Press = 0.751242580292036 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -44666.239 -44666.239 -44737.512 -44737.512 275.83355 275.83355 31787.819 31787.819 -2742.8299 -2742.8299 120000 -44669.795 -44669.795 -44740.99 -44740.99 275.53351 275.53351 31789.227 31789.227 -3505.4183 -3505.4183 Loop time of 459.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.712 hours/ns, 2.175 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.55 | 459.55 | 459.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.04 Other | | 0.01239 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209899062346, Press = 0.947628511612784 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -44669.795 -44669.795 -44740.99 -44740.99 275.53351 275.53351 31789.227 31789.227 -3505.4183 -3505.4183 121000 -44668.725 -44668.725 -44739.73 -44739.73 274.79683 274.79683 31768.026 31768.026 -1591.4356 -1591.4356 Loop time of 582.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 161.925 hours/ns, 1.715 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.54 | 582.54 | 582.54 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24776 | 0.24776 | 0.24776 | 0.0 | 0.04 Other | | 0.0332 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195621924898, Press = 1.21795201637947 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -44668.725 -44668.725 -44739.73 -44739.73 274.79683 274.79683 31768.026 31768.026 -1591.4356 -1591.4356 122000 -44667.826 -44667.826 -44739.539 -44739.539 277.53445 277.53445 31731.989 31731.989 1292.9861 1292.9861 Loop time of 601.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.170 hours/ns, 1.662 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 601.59 | 601.59 | 601.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.03 Other | | 0.01205 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183067277347, Press = 1.26699803720796 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -44667.826 -44667.826 -44739.539 -44739.539 277.53445 277.53445 31731.989 31731.989 1292.9861 1292.9861 123000 -44668.364 -44668.364 -44740.131 -44740.131 277.74647 277.74647 31727.782 31727.782 1603.3902 1603.3902 Loop time of 656.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.132 ns/day, 182.322 hours/ns, 1.524 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.02 | 656.02 | 656.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066609 | 0.066609 | 0.066609 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23881 | 0.23881 | 0.23881 | 0.0 | 0.04 Other | | 0.0318 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208452564972, Press = 0.959049021427749 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -44668.364 -44668.364 -44740.131 -44740.131 277.74647 277.74647 31727.782 31727.782 1603.3902 1603.3902 124000 -44668.505 -44668.505 -44739.847 -44739.847 276.10067 276.10067 31742.485 31742.485 446.72793 446.72793 Loop time of 682.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.127 ns/day, 189.674 hours/ns, 1.464 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 682.42 | 682.42 | 682.42 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087865 | 0.087865 | 0.087865 | 0.0 | 0.01 Output | 0.02009 | 0.02009 | 0.02009 | 0.0 | 0.00 Modify | 0.28621 | 0.28621 | 0.28621 | 0.0 | 0.04 Other | | 0.01186 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209569728975, Press = 1.02064726231306 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -44668.505 -44668.505 -44739.847 -44739.847 276.10067 276.10067 31742.485 31742.485 446.72793 446.72793 125000 -44671.083 -44671.083 -44740.018 -44740.018 266.7851 266.7851 31748.617 31748.617 -289.77656 -289.77656 Loop time of 606.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 168.536 hours/ns, 1.648 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 606.39 | 606.39 | 606.39 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066949 | 0.066949 | 0.066949 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22653 | 0.22653 | 0.22653 | 0.0 | 0.04 Other | | 0.05213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22781867316, Press = 0.615556484319296 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -44671.083 -44671.083 -44740.018 -44740.018 266.7851 266.7851 31748.617 31748.617 -289.77656 -289.77656 126000 -44669.188 -44669.188 -44739.331 -44739.331 271.46386 271.46386 31743.475 31743.475 321.43331 321.43331 Loop time of 672.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.734 hours/ns, 1.488 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.88 | 671.88 | 671.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24609 | 0.24609 | 0.24609 | 0.0 | 0.04 Other | | 0.01205 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225570430454, Press = 0.805863919153086 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -44669.188 -44669.188 -44739.331 -44739.331 271.46386 271.46386 31743.475 31743.475 321.43331 321.43331 127000 -44672.714 -44672.714 -44743.719 -44743.719 274.79503 274.79503 31764.082 31764.082 -2001.7536 -2001.7536 Loop time of 685.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.126 ns/day, 190.552 hours/ns, 1.458 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 685.7 | 685.7 | 685.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2072 | 0.2072 | 0.2072 | 0.0 | 0.03 Other | | 0.03197 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205293333668, Press = 0.912988860160627 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -44672.714 -44672.714 -44743.719 -44743.719 274.79503 274.79503 31764.082 31764.082 -2001.7536 -2001.7536 128000 -44668.665 -44668.665 -44739.412 -44739.412 273.7981 273.7981 31778.576 31778.576 -2273.3341 -2273.3341 Loop time of 640.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 177.788 hours/ns, 1.562 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.55 | 639.55 | 639.55 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27698 | 0.27698 | 0.27698 | 0.0 | 0.04 Other | | 0.07204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203509756637, Press = 0.84185914765009 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -44668.665 -44668.665 -44739.412 -44739.412 273.7981 273.7981 31778.576 31778.576 -2273.3341 -2273.3341 129000 -44669.456 -44669.456 -44738.893 -44738.893 268.72747 268.72747 31733.42 31733.42 1150.1257 1150.1257 Loop time of 671.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.489 hours/ns, 1.490 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.95 | 670.95 | 670.95 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22657 | 0.22657 | 0.22657 | 0.0 | 0.03 Other | | 0.07201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1877291972, Press = 0.707159010548103 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -44669.456 -44669.456 -44738.893 -44738.893 268.72747 268.72747 31733.42 31733.42 1150.1257 1150.1257 130000 -44667.39 -44667.39 -44738.163 -44738.163 273.89888 273.89888 31739.095 31739.095 942.72204 942.72204 Loop time of 670.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.296 hours/ns, 1.491 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.31 | 670.31 | 670.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046763 | 0.046763 | 0.046763 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24037 | 0.24037 | 0.24037 | 0.0 | 0.04 Other | | 0.07188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172688625677, Press = 0.357324933557416 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -44667.39 -44667.39 -44738.163 -44738.163 273.89888 273.89888 31739.095 31739.095 942.72204 942.72204 131000 -44672.699 -44672.699 -44740.69 -44740.69 263.13285 263.13285 31775.015 31775.015 -2393.1355 -2393.1355 Loop time of 650.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.133 ns/day, 180.659 hours/ns, 1.538 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.97 | 649.97 | 649.97 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066823 | 0.066823 | 0.066823 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2459 | 0.2459 | 0.2459 | 0.0 | 0.04 Other | | 0.09204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163590418434, Press = 0.565462781264182 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -44672.699 -44672.699 -44740.69 -44740.69 263.13285 263.13285 31775.015 31775.015 -2393.1355 -2393.1355 132000 -44668.489 -44668.489 -44740.024 -44740.024 276.84862 276.84862 31809.25 31809.25 -4883.4685 -4883.4685 Loop time of 658.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 183.035 hours/ns, 1.518 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 658.61 | 658.61 | 658.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066781 | 0.066781 | 0.066781 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21828 | 0.21828 | 0.21828 | 0.0 | 0.03 Other | | 0.03189 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.148470496865, Press = 0.485086303649856 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -44668.489 -44668.489 -44740.024 -44740.024 276.84862 276.84862 31809.25 31809.25 -4883.4685 -4883.4685 133000 -44674.984 -44674.984 -44744.417 -44744.417 268.71388 268.71388 31744.039 31744.039 -609.93545 -609.93545 Loop time of 630.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 175.144 hours/ns, 1.586 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 630.22 | 630.22 | 630.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 0.00 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19593 | 0.19593 | 0.19593 | 0.0 | 0.03 Other | | 0.07191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1379395131, Press = 0.524573035934161 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -44674.984 -44674.984 -44744.417 -44744.417 268.71388 268.71388 31744.039 31744.039 -609.93545 -609.93545 134000 -44667.394 -44667.394 -44739.923 -44739.923 280.69155 280.69155 31735.812 31735.812 919.13598 919.13598 Loop time of 649.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.133 ns/day, 180.538 hours/ns, 1.539 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.58 | 649.58 | 649.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.03 Other | | 0.03188 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127336627654, Press = 0.754036848402859 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -44667.394 -44667.394 -44739.923 -44739.923 280.69155 280.69155 31735.812 31735.812 919.13598 919.13598 135000 -44669.255 -44669.255 -44740.665 -44740.665 276.36374 276.36374 31735.753 31735.753 789.95755 789.95755 Loop time of 626.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 173.898 hours/ns, 1.597 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 625.69 | 625.69 | 625.69 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066537 | 0.066537 | 0.066537 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 0.04 Other | | 0.0124 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129561502959, Press = 0.666901370323179 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -44669.255 -44669.255 -44740.665 -44740.665 276.36374 276.36374 31735.753 31735.753 789.95755 789.95755 136000 -44668.896 -44668.896 -44740.004 -44740.004 275.19342 275.19342 31731.661 31731.661 1129.8941 1129.8941 Loop time of 597.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.853 hours/ns, 1.675 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.77 | 596.77 | 596.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046749 | 0.046749 | 0.046749 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.22569 | 0.22569 | 0.22569 | 0.0 | 0.04 Other | | 0.03199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.149181426559, Press = 0.554742455073743 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -44668.896 -44668.896 -44740.004 -44740.004 275.19342 275.19342 31731.661 31731.661 1129.8941 1129.8941 137000 -44668.444 -44668.444 -44739.361 -44739.361 274.45495 274.45495 31768.373 31768.373 -1609.5617 -1609.5617 Loop time of 604.238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.844 hours/ns, 1.655 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.88 | 603.88 | 603.88 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19605 | 0.19605 | 0.19605 | 0.0 | 0.03 Other | | 0.05196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137292294716, Press = 0.257620026215345 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -44668.444 -44668.444 -44739.361 -44739.361 274.45495 274.45495 31768.373 31768.373 -1609.5617 -1609.5617 138000 -44670.751 -44670.751 -44741.045 -44741.045 272.04868 272.04868 31763.525 31763.525 -1500.8797 -1500.8797 Loop time of 660.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 183.417 hours/ns, 1.514 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 659.99 | 659.99 | 659.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.03 Other | | 0.01201 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128555752515, Press = 0.590566536970126 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -44670.751 -44670.751 -44741.045 -44741.045 272.04868 272.04868 31763.525 31763.525 -1500.8797 -1500.8797 139000 -44668.724 -44668.724 -44738.87 -44738.87 271.47503 271.47503 31712.215 31712.215 2964.3521 2964.3521 Loop time of 643.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 178.803 hours/ns, 1.554 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.3 | 643.3 | 643.3 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19613 | 0.19613 | 0.19613 | 0.0 | 0.03 Other | | 0.01206 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.131055367668, Press = 0.724589620237939 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -44668.724 -44668.724 -44738.87 -44738.87 271.47503 271.47503 31712.215 31712.215 2964.3521 2964.3521 140000 -44667.701 -44667.701 -44738.67 -44738.67 274.65664 274.65664 31726.479 31726.479 1896.927 1896.927 Loop time of 658.959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.131 ns/day, 183.044 hours/ns, 1.518 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 658.57 | 658.57 | 658.57 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087069 | 0.087069 | 0.087069 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2709 | 0.2709 | 0.2709 | 0.0 | 0.04 Other | | 0.03189 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133695625621, Press = 0.846039848329778 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -44667.701 -44667.701 -44738.67 -44738.67 274.65664 274.65664 31726.479 31726.479 1896.927 1896.927 141000 -44670.383 -44670.383 -44741.543 -44741.543 275.40018 275.40018 31730.401 31730.401 1179.762 1179.762 Loop time of 645.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 179.241 hours/ns, 1.550 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.92 | 644.92 | 644.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057381 | 0.057381 | 0.057381 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 0.04 Other | | 0.03195 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128476399328, Press = 1.04615709501937 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -44670.383 -44670.383 -44741.543 -44741.543 275.40018 275.40018 31730.401 31730.401 1179.762 1179.762 142000 -44667.811 -44667.811 -44739.545 -44739.545 277.61679 277.61679 31717.158 31717.158 2490.4903 2490.4903 Loop time of 652.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.132 ns/day, 181.329 hours/ns, 1.532 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 652.47 | 652.47 | 652.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061897 | 0.061897 | 0.061897 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19672 | 0.19672 | 0.19672 | 0.0 | 0.03 Other | | 0.05195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144621643232, Press = 0.660163159411689 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -44667.811 -44667.811 -44739.545 -44739.545 277.61679 277.61679 31717.158 31717.158 2490.4903 2490.4903 143000 -44668.206 -44668.206 -44740.771 -44740.771 280.83363 280.83363 31728.568 31728.568 1337.2586 1337.2586 Loop time of 600.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.678 hours/ns, 1.667 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.8 | 599.8 | 599.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19634 | 0.19634 | 0.19634 | 0.0 | 0.03 Other | | 0.01208 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.150578221671, Press = 0.521976829199922 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -44668.206 -44668.206 -44740.771 -44740.771 280.83363 280.83363 31728.568 31728.568 1337.2586 1337.2586 144000 -44670.104 -44670.104 -44740.52 -44740.52 272.51607 272.51607 31727.25 31727.25 1572.789 1572.789 Loop time of 625.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 173.755 hours/ns, 1.599 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 625.14 | 625.14 | 625.14 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076713 | 0.076713 | 0.076713 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28595 | 0.28595 | 0.28595 | 0.0 | 0.05 Other | | 0.01181 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 31747.1988683354 LAMMPS calculation completed