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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000474215 secs Initial system volume: 43600.024267085 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.457 -17648.457 -17799.989 -17799.989 293.15 293.15 43600.024 43600.024 3752.5481 3752.5481 1000 -17481.64 -17481.64 -17643.989 -17643.989 314.07557 314.07557 44060.338 44060.338 841.85706 841.85706 Loop time of 35.0893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.747 hours/ns, 28.499 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 | 34.535 | 34.535 | 34.535 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072264 | 0.072264 | 0.072264 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44071 | 0.44071 | 0.44071 | 0.0 | 1.26 Other | | 0.04122 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17481.64 -17481.64 -17643.989 -17643.989 314.07557 314.07557 44060.338 44060.338 841.85706 841.85706 2000 -17495.887 -17495.887 -17642.742 -17642.742 284.10028 284.10028 44059.001 44059.001 603.3452 603.3452 Loop time of 36.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.176 hours/ns, 27.298 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.868 | 35.868 | 35.868 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31264 | 0.31264 | 0.31264 | 0.0 | 0.85 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39103 | 0.39103 | 0.39103 | 0.0 | 1.07 Other | | 0.06142 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 672996 ave 672996 max 672996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672996 Ave neighs/atom = 168.249 Neighbor list builds= 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.614 -17537.614 -17666.563 -17666.563 249.46008 249.46008 43996.219 43996.219 82.949069 82.949069 3000 -17532.973 -17532.973 -17663.917 -17663.917 253.31917 253.31917 43997.565 43997.565 414.51581 414.51581 Loop time of 34.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.174 | 34.174 | 34.174 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23297 | 0.23297 | 0.23297 | 0.0 | 0.67 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.49977 | 0.49977 | 0.49977 | 0.0 | 1.43 Other | | 0.04196 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677162 ave 677162 max 677162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677162 Ave neighs/atom = 169.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17532.973 -17532.973 -17663.917 -17663.917 253.31917 253.31917 43997.565 43997.565 414.51581 414.51581 4000 -17534.516 -17534.516 -17662.049 -17662.049 246.72067 246.72067 43990.202 43990.202 735.98534 735.98534 Loop time of 35.9462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.404 ns/day, 9.985 hours/ns, 27.819 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.254 | 35.254 | 35.254 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092297 | 0.092297 | 0.092297 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55896 | 0.55896 | 0.55896 | 0.0 | 1.55 Other | | 0.04137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677580 ave 677580 max 677580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677580 Ave neighs/atom = 169.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17534.516 -17534.516 -17662.049 -17662.049 246.72067 246.72067 43990.202 43990.202 735.98534 735.98534 5000 -17534.318 -17534.318 -17667.261 -17667.261 257.18703 257.18703 43992.456 43992.456 243.75231 243.75231 Loop time of 37.0935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.304 hours/ns, 26.959 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.457 | 36.457 | 36.457 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17319 | 0.17319 | 0.17319 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44176 | 0.44176 | 0.44176 | 0.0 | 1.19 Other | | 0.02174 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676630 ave 676630 max 676630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676630 Ave neighs/atom = 169.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.077033255083, Press = -123.439625511061 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17534.318 -17534.318 -17667.261 -17667.261 257.18703 257.18703 43992.456 43992.456 243.75231 243.75231 6000 -17532.894 -17532.894 -17668.966 -17668.966 263.23903 263.23903 44011.362 44011.362 -604.49868 -604.49868 Loop time of 34.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.565 hours/ns, 29.041 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 | 33.794 | 33.794 | 33.794 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38565 | 0.38565 | 0.38565 | 0.0 | 1.12 Other | | 0.1018 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677712 ave 677712 max 677712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677712 Ave neighs/atom = 169.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94547748991, Press = 8.09002903841207 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17532.894 -17532.894 -17668.966 -17668.966 263.23903 263.23903 44011.362 44011.362 -604.49868 -604.49868 7000 -17536.612 -17536.612 -17666.15 -17666.15 250.59899 250.59899 44040.036 44040.036 -1505.3806 -1505.3806 Loop time of 36.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.213 hours/ns, 27.199 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.99 | 35.99 | 35.99 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21323 | 0.21323 | 0.21323 | 0.0 | 0.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50189 | 0.50189 | 0.50189 | 0.0 | 1.37 Other | | 0.0617 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677560 ave 677560 max 677560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677560 Ave neighs/atom = 169.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187184326525, Press = -20.1825315231538 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17536.612 -17536.612 -17666.15 -17666.15 250.59899 250.59899 44040.036 44040.036 -1505.3806 -1505.3806 8000 -17532.207 -17532.207 -17665.628 -17665.628 258.11192 258.11192 43952.932 43952.932 2002.4093 2002.4093 Loop time of 34.994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.721 hours/ns, 28.576 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.34 | 34.34 | 34.34 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19228 | 0.19228 | 0.19228 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40033 | 0.40033 | 0.40033 | 0.0 | 1.14 Other | | 0.06156 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675962 ave 675962 max 675962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675962 Ave neighs/atom = 168.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.105611861211, Press = -12.3900059318879 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17532.207 -17532.207 -17665.628 -17665.628 258.11192 258.11192 43952.932 43952.932 2002.4093 2002.4093 9000 -17533.51 -17533.51 -17665.691 -17665.691 255.7136 255.7136 43994.814 43994.814 317.84355 317.84355 Loop time of 37.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.296 hours/ns, 26.979 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.169 | 36.169 | 36.169 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.61154 | 0.61154 | 0.61154 | 0.0 | 1.65 Other | | 0.1021 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 678874 ave 678874 max 678874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678874 Ave neighs/atom = 169.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026648404238, Press = 9.03621007147769 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17533.51 -17533.51 -17665.691 -17665.691 255.7136 255.7136 43994.814 43994.814 317.84355 317.84355 10000 -17538.201 -17538.201 -17664.29 -17664.29 243.92716 243.92716 44018.465 44018.465 -633.61053 -633.61053 Loop time of 34.605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.612 hours/ns, 28.898 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 | 33.906 | 33.906 | 33.906 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 0.50 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.40472 | 0.40472 | 0.40472 | 0.0 | 1.17 Other | | 0.1217 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 677340 ave 677340 max 677340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677340 Ave neighs/atom = 169.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858567990909, Press = -2.88819387985423 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17538.201 -17538.201 -17664.29 -17664.29 243.92716 243.92716 44018.465 44018.465 -633.61053 -633.61053 11000 -17535.027 -17535.027 -17666.992 -17666.992 255.29622 255.29622 43988.59 43988.59 388.27492 388.27492 Loop time of 36.4439 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.439 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.896 | 35.896 | 35.896 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34687 | 0.34687 | 0.34687 | 0.0 | 0.95 Other | | 0.06682 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676256 ave 676256 max 676256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676256 Ave neighs/atom = 169.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.64877614619, Press = -3.21876590756561 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17535.027 -17535.027 -17666.992 -17666.992 255.29622 255.29622 43988.59 43988.59 388.27492 388.27492 12000 -17537.015 -17537.015 -17666.69 -17666.69 250.86635 250.86635 43985.477 43985.477 505.63694 505.63694 Loop time of 35.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.420 ns/day, 9.917 hours/ns, 28.009 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.923 | 34.923 | 34.923 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.63481 | 0.63481 | 0.63481 0.0 | 1.22 Other | | 0.0613 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 672226 ave 672226 max 672226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672226 Ave neighs/atom = 168.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956063012394, Press = 7.5556420061924 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17489.111 -17489.111 -17640.474 -17640.474 292.82117 292.82117 44079.492 44079.492 125.78161 125.78161 13000 -17492.577 -17492.577 -17642.509 -17642.509 290.05231 290.05231 44067.782 44067.782 379.48969 379.48969 Loop time of 37.0756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.972 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.281 | 36.281 | 36.281 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19333 | 0.19333 | 0.19333 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53384 | 0.53384 | 0.53384 | 0.0 | 1.44 Other | | 0.06778 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 672056 ave 672056 max 672056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672056 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.068685155832, Press = 6.2575940293884 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17492.577 -17492.577 -17642.509 -17642.509 290.05231 290.05231 44067.782 44067.782 379.48969 379.48969 14000 -17490.968 -17490.968 -17642.826 -17642.826 293.77942 293.77942 44061.206 44061.206 584.95185 584.95185 Loop time of 37.384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.311 ns/day, 10.384 hours/ns, 26.749 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.543 | 36.543 | 36.543 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60681 | 0.60681 | 0.60681 | 0.0 | 1.62 Other | | 0.06127 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673418 ave 673418 max 673418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673418 Ave neighs/atom = 168.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.244541885223, Press = 4.72195860820666 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17515.769 -17515.769 -17658.328 -17658.328 275.79055 275.79055 44002.482 44002.482 1024.5322 1024.5322 15000 -17509.93 -17509.93 -17654.179 -17654.179 279.05982 279.05982 44031.755 44031.755 326.66037 326.66037 Loop time of 36.4414 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.763 | 35.763 | 35.763 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42445 | 0.42445 | 0.42445 | 0.0 | 1.16 Other | | 0.04146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676324 ave 676324 max 676324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676324 Ave neighs/atom = 169.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.153032002026, Press = 3.33922886242722 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17509.93 -17509.93 -17654.179 -17654.179 279.05982 279.05982 44031.755 44031.755 326.66037 326.66037 16000 -17511.588 -17511.588 -17654.378 -17654.378 276.23737 276.23737 44043.506 44043.506 -81.03838 -81.03838 Loop time of 40.1802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.161 hours/ns, 24.888 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.401 | 39.401 | 39.401 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20386 | 0.20386 | 0.20386 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55447 | 0.55447 | 0.55447 | 0.0 | 1.38 Other | | 0.02122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674460 ave 674460 max 674460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674460 Ave neighs/atom = 168.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067107812575, Press = 1.93561182020636 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17511.588 -17511.588 -17654.378 -17654.378 276.23737 276.23737 44043.506 44043.506 -81.03838 -81.03838 17000 -17511.349 -17511.349 -17653.215 -17653.215 274.44942 274.44942 44053.504 44053.504 -389.51157 -389.51157 Loop time of 41.8477 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.624 hours/ns, 23.896 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.968 | 40.968 | 40.968 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.6352 | 0.6352 | 0.6352 | 0.0 | 1.52 Other | | 0.1022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674622 ave 674622 max 674622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674622 Ave neighs/atom = 168.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022110638867, Press = 1.7806792521208 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17511.349 -17511.349 -17653.215 -17653.215 274.44942 274.44942 44053.504 44053.504 -389.51157 -389.51157 18000 -17509.457 -17509.457 -17653.551 -17653.551 278.75942 278.75942 44075.161 44075.161 -1221.2263 -1221.2263 Loop time of 41.6776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.845 | 40.845 | 40.845 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.60882 | 0.60882 | 0.60882 | 0.0 | 1.46 Other | | 0.07144 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674616 ave 674616 max 674616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674616 Ave neighs/atom = 168.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973384355232, Press = 1.91377036075311 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17509.457 -17509.457 -17653.551 -17653.551 278.75942 278.75942 44075.161 44075.161 -1221.2263 -1221.2263 19000 -17512.56 -17512.56 -17654.656 -17654.656 274.89515 274.89515 44074.317 44074.317 -1367.6101 -1367.6101 Loop time of 39.1554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.876 hours/ns, 25.539 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.391 | 38.391 | 38.391 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50764 | 0.50764 | 0.50764 | 0.0 | 1.30 Other | | 0.1042 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673756 ave 673756 max 673756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673756 Ave neighs/atom = 168.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.121929800603, Press = 1.72911712054787 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17512.56 -17512.56 -17654.656 -17654.656 274.89515 274.89515 44074.317 44074.317 -1367.6101 -1367.6101 20000 -17514.212 -17514.212 -17655.923 -17655.923 274.1494 274.1494 44088.073 44088.073 -2027.3109 -2027.3109 Loop time of 39.2788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.200 ns/day, 10.911 hours/ns, 25.459 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.216 | 38.216 | 38.216 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.73816 | 0.73816 | 0.73816 | 0.0 | 1.88 Other | | 0.1618 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673914 ave 673914 max 673914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673914 Ave neighs/atom = 168.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161866748156, Press = 0.684644170450831 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17514.212 -17514.212 -17655.923 -17655.923 274.1494 274.1494 44088.073 44088.073 -2027.3109 -2027.3109 21000 -17512.908 -17512.908 -17653.655 -17653.655 272.28424 272.28424 44105.982 44105.982 -2508.5135 -2508.5135 Loop time of 39.3452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.929 hours/ns, 25.416 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.656 | 38.656 | 38.656 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43455 | 0.43455 | 0.43455 | 0.0 | 1.10 Other | | 0.09145 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673302 ave 673302 max 673302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673302 Ave neighs/atom = 168.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177369443641, Press = -0.897034075839588 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17512.908 -17512.908 -17653.655 -17653.655 272.28424 272.28424 44105.982 44105.982 -2508.5135 -2508.5135 22000 -17508.89 -17508.89 -17651.339 -17651.339 275.57858 275.57858 44082.448 44082.448 -1303.6644 -1303.6644 Loop time of 38.406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.668 hours/ns, 26.038 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 | 37.774 | 37.774 | 37.774 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.35 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38728 | 0.38728 | 0.38728 | 0.0 | 1.01 Other | | 0.1114 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673022 ave 673022 max 673022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673022 Ave neighs/atom = 168.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220535840305, Press = -1.34388206457523 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17508.89 -17508.89 -17651.339 -17651.339 275.57858 275.57858 44082.448 44082.448 -1303.6644 -1303.6644 23000 -17515.153 -17515.153 -17655.106 -17655.106 270.74876 270.74876 44056.854 44056.854 -738.09472 -738.09472 Loop time of 38.3004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.109 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 | 37.471 | 37.471 | 37.471 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17303 | 0.17303 | 0.17303 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55486 | 0.55486 | 0.55486 | 0.0 | 1.45 Other | | 0.1015 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673118 ave 673118 max 673118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673118 Ave neighs/atom = 168.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291256119458, Press = -0.406034561834515 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17515.153 -17515.153 -17655.106 -17655.106 270.74876 270.74876 44056.854 44056.854 -738.09472 -738.09472 24000 -17517.112 -17517.112 -17655.505 -17655.505 267.73005 267.73005 44047.098 44047.098 -468.83212 -468.83212 Loop time of 38.5163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.699 hours/ns, 25.963 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 | 37.755 | 37.755 | 37.755 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1231 | 0.1231 | 0.1231 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52591 | 0.52591 | 0.52591 | 0.0 | 1.37 Other | | 0.1118 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674208 ave 674208 max 674208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674208 Ave neighs/atom = 168.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246054613611, Press = -1.16972790338184 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17517.112 -17517.112 -17655.505 -17655.505 267.73005 267.73005 44047.098 44047.098 -468.83212 -468.83212 25000 -17515.161 -17515.161 -17657.533 -17657.533 275.42875 275.42875 44025.294 44025.294 251.0223 251.0223 Loop time of 38.1863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.607 hours/ns, 26.187 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 | 37.245 | 37.245 | 37.245 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31323 | 0.31323 | 0.31323 | 0.0 | 0.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52607 | 0.52607 | 0.52607 | 0.0 | 1.38 Other | | 0.1017 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674632 ave 674632 max 674632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674632 Ave neighs/atom = 168.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272886758671, Press = -0.867702014274315 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.161 -17515.161 -17657.533 -17657.533 275.42875 275.42875 44025.294 44025.294 251.0223 251.0223 26000 -17513.096 -17513.096 -17655.561 -17655.561 275.60754 275.60754 43994.641 43994.641 1586.4973 1586.4973 Loop time of 39.0484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.847 hours/ns, 25.609 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 | 38.266 | 38.266 | 38.266 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55371 | 0.55371 | 0.55371 | 0.0 | 1.42 Other | | 0.06162 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675788 ave 675788 max 675788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675788 Ave neighs/atom = 168.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269435590492, Press = -0.875948208686401 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17513.096 -17513.096 -17655.561 -17655.561 275.60754 275.60754 43994.641 43994.641 1586.4973 1586.4973 27000 -17513.606 -17513.606 -17654.271 -17654.271 272.12617 272.12617 43961.973 43961.973 2927.9602 2927.9602 Loop time of 38.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.679 hours/ns, 26.012 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 | 37.884 | 37.884 | 37.884 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.172 | 0.172 | 0.172 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34638 | 0.34638 | 0.34638 | 0.0 | 0.90 Other | | 0.04137 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675964 ave 675964 max 675964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675964 Ave neighs/atom = 168.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313959481696, Press = 0.343554302963065 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17513.606 -17513.606 -17654.271 -17654.271 272.12617 272.12617 43961.973 43961.973 2927.9602 2927.9602 28000 -17507.532 -17507.532 -17653.771 -17653.771 282.91049 282.91049 44010.453 44010.453 1233.8806 1233.8806 Loop time of 38.1911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.609 hours/ns, 26.184 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.228 | 37.228 | 37.228 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.71825 | 0.71825 | 0.71825 | 0.0 | 1.88 Other | | 0.06146 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 676514 ave 676514 max 676514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676514 Ave neighs/atom = 169.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359437170998, Press = 1.09505921162942 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17507.532 -17507.532 -17653.771 -17653.771 282.91049 282.91049 44010.453 44010.453 1233.8806 1233.8806 29000 -17514.7 -17514.7 -17656.211 -17656.211 273.7616 273.7616 44014.724 44014.724 768.80178 768.80178 Loop time of 37.6727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.465 hours/ns, 26.544 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.083 | 37.083 | 37.083 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39531 | 0.39531 | 0.39531 | 0.0 | 1.05 Other | | 0.04149 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675104 ave 675104 max 675104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675104 Ave neighs/atom = 168.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403533740026, Press = 1.28186845915674 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17514.7 -17514.7 -17656.211 -17656.211 273.7616 273.7616 44014.724 44014.724 768.80178 768.80178 30000 -17512.014 -17512.014 -17654.192 -17654.192 275.05244 275.05244 44010.157 44010.157 1189.6681 1189.6681 Loop time of 34.4328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.565 hours/ns, 29.042 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 | 33.883 | 33.883 | 33.883 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38457 | 0.38457 | 0.38457 | 0.0 | 1.12 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675314 ave 675314 max 675314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675314 Ave neighs/atom = 168.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426987433004, Press = 1.703281589099 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17512.014 -17512.014 -17654.192 -17654.192 275.05244 275.05244 44010.157 44010.157 1189.6681 1189.6681 31000 -17512.157 -17512.157 -17653.239 -17653.239 272.93195 272.93195 44008.64 44008.64 1241.7688 1241.7688 Loop time of 36.3107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.379 ns/day, 10.086 hours/ns, 27.540 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.782 | 35.782 | 35.782 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07238 | 0.07238 | 0.07238 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40488 | 0.40488 | 0.40488 | 0.0 | 1.12 Other | | 0.05143 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675504 ave 675504 max 675504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675504 Ave neighs/atom = 168.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428061564024, Press = 3.89556807391944 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17512.157 -17512.157 -17653.239 -17653.239 272.93195 272.93195 44008.64 44008.64 1241.7688 1241.7688 32000 -17513.959 -17513.959 -17655.434 -17655.434 273.69294 273.69294 44041.307 44041.307 -188.99843 -188.99843 Loop time of 36.8382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.233 hours/ns, 27.146 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.11 | 36.11 | 36.11 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21129 | 0.21129 | 0.21129 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43496 | 0.43496 | 0.43496 | 0.0 | 1.18 Other | | 0.08151 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 675182 ave 675182 max 675182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675182 Ave neighs/atom = 168.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398264881009, Press = 2.35242939493974 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17513.959 -17513.959 -17655.434 -17655.434 273.69294 273.69294 44041.307 44041.307 -188.99843 -188.99843 33000 -17509.263 -17509.263 -17651.135 -17651.135 274.46174 274.46174 44058.249 44058.249 -357.41405 -357.41405 Loop time of 36.412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.114 hours/ns, 27.463 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.734 | 35.734 | 35.734 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52444 | 0.52444 | 0.52444 | 0.0 | 1.44 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674728 ave 674728 max 674728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674728 Ave neighs/atom = 168.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357920159033, Press = 1.8781841436396 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17509.263 -17509.263 -17651.135 -17651.135 274.46174 274.46174 44058.249 44058.249 -357.41405 -357.41405 34000 -17514.347 -17514.347 -17654.645 -17654.645 271.41604 271.41604 44045.513 44045.513 -319.0483 -319.0483 Loop time of 35.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.977 hours/ns, 27.842 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.086 | 35.086 | 35.086 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18165 | 0.18165 | 0.18165 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54512 | 0.54512 | 0.54512 | 0.0 | 1.52 Other | | 0.1044 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673550 ave 673550 max 673550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673550 Ave neighs/atom = 168.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382194804702, Press = 1.8208361248815 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17514.347 -17514.347 -17654.645 -17654.645 271.41604 271.41604 44045.513 44045.513 -319.0483 -319.0483 35000 -17508.469 -17508.469 -17652.888 -17652.888 279.38893 279.38893 44081.047 44081.047 -1341.0041 -1341.0041 Loop time of 34.0178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.396 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.479 | 33.479 | 33.479 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092911 | 0.092911 | 0.092911 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38491 | 0.38491 | 0.38491 | 0.0 | 1.13 Other | | 0.06137 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 674024 ave 674024 max 674024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674024 Ave neighs/atom = 168.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442363851565, Press = 1.14475556907501 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17508.469 -17508.469 -17652.888 -17652.888 279.38893 279.38893 44081.047 44081.047 -1341.0041 -1341.0041 36000 -17515.635 -17515.635 -17656.378 -17656.378 272.27678 272.27678 44062.131 44062.131 -1125.9858 -1125.9858 Loop time of 35.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.452 ns/day, 9.788 hours/ns, 28.381 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.706 | 34.706 | 34.706 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072973 | 0.072973 | 0.072973 | 0.0 | 0.21 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.4146 | 0.4146 | 0.4146 | 0.0 | 1.18 Other | | 0.04141 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673026 ave 673026 max 673026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673026 Ave neighs/atom = 168.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433744196435, Press = 0.884233722001322 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17515.635 -17515.635 -17656.378 -17656.378 272.27678 272.27678 44062.131 44062.131 -1125.9858 -1125.9858 37000 -17516.663 -17516.663 -17656.383 -17656.383 270.2987 270.2987 44085.21 44085.21 -2022.5543 -2022.5543 Loop time of 34.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.648 hours/ns, 28.790 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.105 | 34.105 | 34.105 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43473 | 0.43473 | 0.43473 | 0.0 | 1.25 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673936 ave 673936 max 673936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673936 Ave neighs/atom = 168.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415561045781, Press = 0.35257896383174 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17516.663 -17516.663 -17656.383 -17656.383 270.2987 270.2987 44085.21 44085.21 -2022.5543 -2022.5543 38000 -17511.333 -17511.333 -17652.982 -17652.982 274.0298 274.0298 44122.381 44122.381 -3002.3886 -3002.3886 Loop time of 32.7507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.638 ns/day, 9.097 hours/ns, 30.534 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 | 32.225 | 32.225 | 32.225 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38525 | 0.38525 | 0.38525 | 0.0 | 1.18 Other | | 0.0216 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673272 ave 673272 max 673272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673272 Ave neighs/atom = 168.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355821610416, Press = -0.109531012002594 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17511.333 -17511.333 -17652.982 -17652.982 274.0298 274.0298 44122.381 44122.381 -3002.3886 -3002.3886 39000 -17517.194 -17517.194 -17655.372 -17655.372 267.31557 267.31557 44063.564 44063.564 -1074.1912 -1074.1912 L.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.340 hours/ns, 29.739 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.078 | 33.078 | 33.078 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093096 | 0.093096 | 0.093096 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4128 | 0.4128 | 0.4128 | 0.0 | 1.23 Other | | 0.04128 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670750 ave 670750 max 670750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670750 Ave neighs/atom = 167.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195278708335, Press = 1.8857177537347 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17448.69 -17448.69 -17620.471 -17620.471 332.32201 332.32201 44184.566 44184.566 -1170.7448 -1170.7448 40000 -17448.153 -17448.153 -17621.285 -17621.285 334.93565 334.93565 44141.109 44141.109 371.33013 371.33013 Loop time of 32.8113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.114 hours/ns, 30.477 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 | 32.243 | 32.243 | 32.243 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31359 | 0.31359 | 0.31359 | 0.0 | 0.96 Other | | 0.06105 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 667176 ave 667176 max 667176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667176 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178165295984, Press = 0.888686134579934 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17448.153 -17448.153 -17621.285 -17621.285 334.93565 334.93565 44141.109 44141.109 371.33013 371.33013 41000 -17446.074 -17446.074 -17619.21 -17619.21 334.94296 334.94296 44167.977 44167.977 -377.13061 -377.13061 Loop time of 32.8937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.137 hours/ns, 30.401 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 | 32.318 | 32.318 | 32.318 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36505 | 0.36505 | 0.36505 | 0.0 | 1.11 Other | | 0.1072 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668290 ave 668290 max 668290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668290 Ave neighs/atom = 167.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24795210828, Press = 2.23351889361761 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17446.074 -17446.074 -17619.21 -17619.21 334.94296 334.94296 44167.977 44167.977 -377.13061 -377.13061 42000 -17449.25 -17449.25 -17621.096 -17621.096 332.4464 332.4464 44144.914 44144.914 227.21233 227.21233 Loop time of 30.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.467 hours/ns, 32.808 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 | 29.919 | 29.919 | 29.919 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34651 | 0.34651 | 0.34651 | 0.0 | 1.14 Other | | 0.08135 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 667554 ave 667554 max 667554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667554 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267917095168, Press = -0.342236833667065 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17449.25 -17449.25 -17621.096 -17621.096 332.4464 332.4464 44144.914 44144.914 227.21233 227.21233 43000 -17453.793 -17453.793 -17625.423 -17625.423 332.02917 332.02917 44125.889 44125.889 463.56312 463.56312 Loop time of 28.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.013 hours/ns, 34.668 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.31 | 28.31 | 28.31 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072158 | 0.072158 | 0.072158 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44183 | 0.44183 | 0.44183 | 0.0 | 1.53 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 668136 ave 668136 max 668136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668136 Ave neighs/atom = 167.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274350859544, Press = 3.91703463981751 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17453.793 -17453.793 -17625.423 -17625.423 332.02917 332.02917 44125.889 44125.889 463.56312 463.56312 44000 -17447.352 -17447.352 -17621.397 -17621.397 336.70062 336.70062 44190.394 44190.394 -1439.0149 -1439.0149 Loop time of 29.519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.200 hours/ns, 33.877 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 | 28.899 | 28.899 | 28.899 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28506 | 0.28506 | 0.28506 | 0.0 | 0.97 Other | | 0.0613 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 669156 ave 669156 max 669156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669156 Ave neighs/atom = 167.289 Neighbor list builds = 0 Dangerous builds = 0 44151.8237517538 LAMMPS calculation completed