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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000312805 secs Initial system volume: 18682.2591166175 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16691.088 -16691.088 -16772.004 -16772.004 313.15 313.15 18682.259 18682.259 4626.116 4626.116 1000 -16610.391 -16610.391 -16693.054 -16693.054 319.91386 319.91386 18766.336 18766.336 -11217.598 -11217.598 Loop time of 80.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.932 | 79.932 | 79.932 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24161 | 0.24161 | 0.24161 | 0.0 | 0.30 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 360000 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 180 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16610.391 -16610.391 -16693.054 -16693.054 319.91386 319.91386 18766.336 18766.336 -11217.598 -11217.598 2000 -16607.325 -16607.325 -16683.503 -16683.503 294.81834 294.81834 18750.149 18750.149 -3650.4965 -3650.4965 Loop time of 77.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.554 hours/ns, 12.887 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 | 77.328 | 77.328 | 77.328 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092832 | 0.092832 | 0.092832 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.18 Other | | 0.03214 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353596 ave 353596 max 353596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353596 Ave neighs/atom = 176.798 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16596.801 -16596.801 -16677.487 -16677.487 312.26337 312.26337 18721.209 18721.209 8675.8837 8675.8837 3000 -16602.277 -16602.277 -16682.763 -16682.763 311.48937 311.48937 18735.946 18735.946 2172.0637 2172.0637 Loop time of 75.5842 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.996 hours/ns, 13.230 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 | 75.297 | 75.297 | 75.297 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093136 | 0.093136 | 0.093136 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18237 | 0.18237 | 0.18237 | 0.0 | 0.24 Other | | 0.01206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353820 ave 353820 max 353820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353820 Ave neighs/atom = 176.91 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16602.277 -16602.277 -16682.763 -16682.763 311.48937 311.48937 18735.946 18735.946 2172.0637 2172.0637 4000 -16596.391 -16596.391 -16682.385 -16682.385 332.80649 332.80649 18740.328 18740.328 830.24528 830.24528 Loop time of 76.8756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 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 | 76.568 | 76.568 | 76.568 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05303 | 0.05303 | 0.05303 | 0.0 | 0.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 0.32 Other | | 0.01194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353692 ave 353692 max 353692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353692 Ave neighs/atom = 176.846 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16596.391 -16596.391 -16682.385 -16682.385 332.80649 332.80649 18740.328 18740.328 830.24528 830.24528 5000 -16600.807 -16600.807 -16685.697 -16685.697 328.53397 328.53397 18751.098 18751.098 -3865.2329 -3865.2329 Loop time of 71.7156 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.921 hours/ns, 13.944 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.428 | 71.428 | 71.428 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092801 | 0.092801 | 0.092801 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18248 | 0.18248 | 0.18248 | 0.0 | 0.25 Other | | 0.01196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353638 ave 353638 max 353638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353638 Ave neighs/atom = 176.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 327.806396838577, Press = -32.6462004209786 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16600.807 -16600.807 -16685.697 -16685.697 328.53397 328.53397 18751.098 18751.098 -3865.2329 -3865.2329 6000 -16597.788 -16597.788 -16685.238 -16685.238 338.44047 338.44047 18744.501 18744.501 -1239.3222 -1239.3222 Loop time of 87.8696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.408 hours/ns, 11.380 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 | 87.592 | 87.592 | 87.592 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.24 Other | | 0.0322 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353618 ave 353618 max 353618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353618 Ave neighs/atom = 176.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.16570824268, Press = 137.635826297208 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16597.788 -16597.788 -16685.238 -16685.238 338.44047 338.44047 18744.501 18744.501 -1239.3222 -1239.3222 7000 -16596.802 -16596.802 -16685.264 -16685.264 342.3601 342.3601 18748.05 18748.05 -2659.8452 -2659.8452 Loop time of 85.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.628 hours/ns, 11.756 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.733 | 84.733 | 84.733 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073331 | 0.073331 | 0.073331 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.23 Other | | 0.06211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353804 ave 353804 max 353804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353804 Ave neighs/atom = 176.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.620862517966, Press = 33.7471360377547 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16596.802 -16596.802 -16685.264 -16685.264 342.3601 342.3601 18748.05 18748.05 -2659.8452 -2659.8452 8000 -16598.523 -16598.523 -16685.256 -16685.256 335.66459 335.66459 18730.574 18730.574 3879.681 3879.681 Loop time of 83.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.040 ns/day, 23.079 hours/ns, 12.036 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 | 82.81 | 82.81 | 82.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073895 | 0.073895 | 0.073895 | 0.0 | 0.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.19 Other | | 0.04543 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353736 ave 353736 max 353736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353736 Ave neighs/atom = 176.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.495779343793, Press = 27.6931464519927 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16598.523 -16598.523 -16685.256 -16685.256 335.66459 335.66459 18730.574 18730.574 3879.681 3879.681 9000 -16597.199 -16597.199 -16682.213 -16682.213 329.01038 329.01038 18763.115 18763.115 -7518.86 -7518.86 Loop time of 81.5525 on 1 procs for 1000 steps with 2000 atoms Performance: 1.059 ns/day, 22.653 hours/ns, 12.262 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.269 | 81.269 | 81.269 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083435 | 0.083435 | 0.083435 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 0.23 Other | | 0.01231 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353970 ave 353970 max 353970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353970 Ave neighs/atom = 176.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.290681300556, Press = 49.1676940640475 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16597.199 -16597.199 -16682.213 -16682.213 329.01038 329.01038 18763.115 18763.115 -7518.86 -7518.86 10000 -16599.394 -16599.394 -16684.549 -16684.549 329.56079 329.56079 18732.453 18732.453 3318.7801 3318.7801 Loop time of 75.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.469 | 75.469 | 75.469 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053149 | 0.053149 | 0.053149 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.25 Other | | 0.01197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353048 ave 353048 max 353048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353048 Ave neighs/atom = 176.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.232558969181, Press = 5.97780126194685 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16599.394 -16599.394 -16684.549 -16684.549 329.56079 329.56079 18732.453 18732.453 3318.7801 3318.7801 11000 -16599.273 -16599.273 -16685.382 -16685.382 333.25214 333.25214 18734.093 18734.093 2577.3622 2577.3622 Loop time of 70.5359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.593 hours/ns, 14.177 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 | 70.324 | 70.324 | 70.324 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072889 | 0.072889 | 0.072889 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 0.18 Other | | 0.0121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353960 ave 353960 max 353960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353960 Ave neighs/atom = 176.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79257520238, Press = 28.2329833715257 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16599.273 -16599.273 -16685.382 -16685.382 333.25214 333.25214 18734.093 18734.093 2577.3622 2577.3622 12000 -16602.707 -16602.707 -16687.89 -16687.89 329.66889 329.66889 18748.874 18748.874 -3518.2001 -3518.2001 Loop time of 68.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.902 hours/ns, 14.696 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 | 67.814 | 67.814 | 67.814 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073095 | 0.073095 | 0.073095 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.19 Other | | 0.03217 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354078 ave 354078 max 354078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354078 Ave neighs/atom = 177.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59493232129, Press = 7.37170275993217 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16602.707 -16602.707 -16687.89 -16687.89 329.66889 329.66889 18748.874 18748.874 -3518.2001 -3518.2001 13000 -16598.644 -16598.644 -16683.864 -16683.864 329.8106 329.8106 18728.321 18728.321 4826.5094 4826.5094 Loop time of 63.793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.601 | 63.601 | 63.601 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052841 | 0.052841 | 0.052841 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 0.20 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353706 ave 353706 max 353706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353706 Ave neighs/atom = 176.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.159690368615, Press = 13.2023177967647 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16598.644 -16598.644 -16683.864 -16683.864 329.8106 329.8106 18728.321 18728.321 4826.5094 4826.5094 14000 -16599.655 -16599.655 -16688.936 -16688.936 345.52737 345.52737 18757.351 18757.351 -6795.6316 -6795.6316 Loop time of 59.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 1.449 ns/day, 16.562 hours/ns, 16.772 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.388 | 59.388 | 59.388 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.25 Other | | 0.01197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353986 ave 353986 max 353986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353986 Ave neighs/atom = 176.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177677284004, Press = 21.3239997506511 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16599.655 -16599.655 -16688.936 -16688.936 345.52737 345.52737 18757.351 18757.351 -6795.6316 -6795.6316 15000 -16599.26 -16599.26 -16685.825 -16685.825 335.01572 335.01572 18734.611 18734.611 2340.708 2340.708 Loop time of 64.9925 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.053 hours/ns, 15.386 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.777 | 64.777 | 64.777 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.23 Other | | 0.01312 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353562 ave 353562 max 353562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353562 Ave neighs/atom = 176.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017780407456, Press = -4.17288258820779 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16599.26 -16599.26 -16685.825 -16685.825 335.01572 335.01572 18734.611 18734.611 2340.708 2340.708 16000 -16599.634 -16599.634 -16685.453 -16685.453 332.13049 332.13049 18732.353 18732.353 3172.6435 3172.6435 Loop time of 69.9749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.437 hours/ns, 14.291 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.763 | 69.763 | 69.763 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052208 | 0.052208 | 0.052208 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.21 Other | | 0.01194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354042 ave 354042 max 354042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354042 Ave neighs/atom = 177.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273065341891, Press = 18.3205764232414 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16599.634 -16599.634 -16685.453 -16685.453 332.13049 332.13049 18732.353 18732.353 3172.6435 3172.6435 17000 -16599.621 -16599.621 -16682.51 -16682.51 320.78967 320.78967 18751.603 18751.603 -3741.8707 -3741.8707 Loop time of 66.2192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 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 | 66.047 | 66.047 | 66.047 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.19 Other | | 0.01192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354072 ave 354072 max 354072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354072 Ave neighs/atom = 177.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362097046083, Press = 8.48181249151957 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16599.621 -16599.621 -16682.51 -16682.51 320.78967 320.78967 18751.603 18751.603 -3741.8707 -3741.8707 18000 -16599.039 -16599.039 -16686.07 -16686.07 336.81869 336.81869 18733.728 18733.728 2497.7543 2497.7543 Loop time of 70.3194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.533 hours/ns, 14.221 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.045 | 70.045 | 70.045 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23035 | 0.23035 | 0.23035 | 0.0 | 0.33 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353476 ave 353476 max 353476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353476 Ave neighs/atom = 176.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426922335089, Press = 7.3946351911912 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16599.039 -16599.039 -16686.07 -16686.07 336.81869 336.81869 18733.728 18733.728 2497.7543 2497.7543 19000 -16598.596 -16598.596 -16684.693 -16684.693 333.20473 333.20473 18754.763 18754.763 -5020.2079 -5020.2079 Loop time of 71.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.204 ns/day, 19.940 hours/ns, 13.930 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.573 | 71.573 | 71.573 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052759 | 0.052759 | 0.052759 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.18 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353914 ave 353914 max 353914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353914 Ave neighs/atom = 176.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386666623358, Press = 14.9419587506831 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16598.596 -16598.596 -16684.693 -16684.693 333.20473 333.20473 18754.763 18754.763 -5020.2079 -5020.2079 20000 -16601.073 -16601.073 -16688.289 -16688.289 337.53608 337.53608 18744.241 18744.241 -1842.4038 -1842.4038 Loop time of 68.479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.022 hours/ns, 14.603 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 | 68.186 | 68.186 | 68.186 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072463 | 0.072463 | 0.072463 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.30 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353446 ave 353446 max 353446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353446 Ave neighs/atom = 176.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544852329134, Press = -4.94318055995293 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16601.073 -16601.073 -16688.289 -16688.289 337.53608 337.53608 18744.241 18744.241 -1842.4038 -1842.4038 21000 -16598.697 -16598.697 -16684.862 -16684.862 333.46715 333.46715 18733.051 18733.051 2874.4413 2874.4413 Loop time of 72.5083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.141 hours/ns, 13.792 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.275 | 72.275 | 72.275 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05243 | 0.05243 | 0.05243 | 0.0 | 0.07 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.23 Other | | 0.01203 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353948 ave 353948 max 353948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353948 Ave neighs/atom = 176.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.485148693052, Press = 12.3115498337591 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16598.697 -16598.697 -16684.862 -16684.862 333.46715 333.46715 18733.051 18733.051 2874.4413 2874.4413 22000 -16599.716 -16599.716 -16686.825 -16686.825 337.11965 337.11965 18744.88 18744.88 -1549.3718 -1549.3718 Loop time of 68.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.159 hours/ns, 14.499 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.788 | 68.788 | 68.788 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082742 | 0.082742 | 0.082742 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088109 | 0.088109 | 0.088109 | 0.0 | 0.13 Other | | 0.01205 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353984 ave 353984 max 353984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353984 Ave neighs/atom = 176.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.258621531792, Press = 5.07889236489673 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16599.716 -16599.716 -16686.825 -16686.825 337.11965 337.11965 18744.88 18744.88 -1549.3718 -1549.3718 23000 -16601.009 -16601.009 -16688.288 -16688.288 337.77906 337.77906 18731.05 18731.05 3301.9924 3301.9924 Loop time of 68.7518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.257 ns/day, 19.098 hours/ns, 14.545 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.579 | 68.579 | 68.579 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.19 Other | | 0.01198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353690 ave 353690 max 353690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353690 Ave neighs/atom = 176.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202638516387, Press = 10.3726099246838 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16601.009 -16601.009 -16688.288 -16688.288 337.77906 337.77906 18731.05 18731.05 3301.9924 3301.9924 24000 -16599.237 -16599.237 -16685.99 -16685.99 335.73976 335.73976 18752.864 18752.864 -4552.0528 -4552.0528 Loop time of 70.358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.544 hours/ns, 14.213 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.125 | 70.125 | 70.125 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.27 Other | | 0.01225 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353930 ave 353930 max 353930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353930 Ave neighs/atom = 176.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062165389971, Press = 7.32536380931826 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16599.237 -16599.237 -16685.99 -16685.99 335.73976 335.73976 18752.864 18752.864 -4552.0528 -4552.0528 25000 -16600.555 -16600.555 -16683.973 -16683.973 322.83708 322.83708 18718.404 18718.404 8696.008 8696.008 Loop time of 67.806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.835 hours/ns, 14.748 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 | 67.534 | 67.534 | 67.534 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20748 | 0.20748 | 0.20748 | 0.0 | 0.31 Other | | 0.03201 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353448 ave 353448 max 353448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353448 Ave neighs/atom = 176.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045066465691, Press = 1.41441814976868 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16600.555 -16600.555 -16683.973 -16683.973 322.83708 322.83708 18718.404 18718.404 8696.008 8696.008 26000 -16597.085 -16597.085 -16683.083 -16683.083 332.81975 332.81975 18747.674 18747.674 -2159.7233 -2159.7233 Loop time of 69.9078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.419 hours/ns, 14.305 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.674 | 69.674 | 69.674 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092475 | 0.092475 | 0.092475 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.19 Other | | 0.01196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354106 ave 354106 max 354106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354106 Ave neighs/atom = 177.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.125782250853, Press = 10.5913076027693 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16597.085 -16597.085 -16683.083 -16683.083 332.81975 332.81975 18747.674 18747.674 -2159.7233 -2159.7233 27000 -16598.844 -16598.844 -16685.629 -16685.629 335.86602 335.86602 18750.347 18750.347 -3452.0601 -3452.0601 Loop time of 72.1097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.198 ns/day, 20.030 hours/ns, 13.868 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.836 | 71.836 | 71.836 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072471 | 0.072471 | 0.072471 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1888 | 0.1888 | 0.1888 | 0.0 | 0.26 Other | | 0.01205 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353408 ave 353408 max 353408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353408 Ave neighs/atom = 176.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135255694841, Press = 2.71363471099739 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16598.844 -16598.844 -16685.629 -16685.629 335.86602 335.86602 18750.347 18750.347 -3452.0601 -3452.0601 28000 -16603.263 -16603.263 -16687.81 -16687.81 327.20336 327.20336 18729.372 18729.372 3629.0211 3629.0211 Loop time of 73.0263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.285 hours/ns, 13.694 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.772 | 72.772 | 72.772 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092674 | 0.092674 | 0.092674 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.20 Other | | 0.01198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353676 ave 353676 max 353676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353676 Ave neighs/atom = 176.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04392334346, Press = 6.14826183479868 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16603.263 -16603.263 -16687.81 -16687.81 327.20336 327.20336 18729.372 18729.372 3629.0211 3629.0211 29000 -16596.442 -16596.442 -16682.788 -16682.788 334.16699 334.16699 18759.669 18759.669 -6487.6449 -6487.6449 Loop time of 65.7366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.260 hours/ns, 15.212 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 | 65.543 | 65.543 | 65.543 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.23 Other | | 0.01216 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354104 ave 354104 max 354104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354104 Ave neighs/atom = 177.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994218383837, Press = 8.47586757737864 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16596.442 -16596.442 -16682.788 -16682.788 334.16699 334.16699 18759.669 18759.669 -6487.6449 -6487.6449 30000 -16600.56 -16600.56 -16686.198 -16686.198 331.42701 331.42701 18731.59 18731.59 3410.9119 3410.9119 Loop time of 79.8707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.520 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 | 79.577 | 79.577 | 79.577 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092398 | 0.092398 | 0.092398 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.19 Other | | 0.05193 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353366 ave 353366 max 353366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353366 Ave neighs/atom = 176.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071247053487, Press = 1.48619004110145 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16600.56 -16600.56 -16686.198 -16686.198 331.42701 331.42701 18731.59 18731.59 3410.9119 3410.9119 31000 -16596.079 -16596.079 -16681.812 -16681.812 331.79649 331.79649 18736.648 18736.648 2332.9799 2332.9799 Loop time of 79.6077 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 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 | 79.434 | 79.434 | 79.434 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.16 Other | | 0.01209 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353924 ave 353924 max 353924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353924 Ave neighs/atom = 176.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12675925527, Press = 6.89981379124782 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16596.079 -16596.079 -16681.812 -16681.812 331.79649 331.79649 18736.648 18736.648 2332.9799 2332.9799 32000 -16599.613 -16599.613 -16685.144 -16685.144 331.01024 331.01024 18745.466 18745.466 -1627.8907 -1627.8907 Loop time of 79.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.190 hours/ns, 12.518 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 | 79.609 | 79.609 | 79.609 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052213 | 0.052213 | 0.052213 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 0.21 Other | | 0.05198 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353728 ave 353728 max 353728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353728 Ave neighs/atom = 176.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131643256085, Press = 3.46624357271514 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16599.613 -16599.613 -16685.144 -16685.144 331.01024 331.01024 18745.466 18745.466 -1627.8907 -1627.8907 33000 -16598.752 -16598.752 -16685.906 -16685.906 337.29656 337.29656 18734.141 18734.141 2421.7928 2421.7928 Loop time of 79.7443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.151 hours/ns, 12.540 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 | 79.53 | 79.53 | 79.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032403 | 0.032403 | 0.032403 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.19 Other | | 0.03197 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353664 ave 353664 max 353664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353664 Ave neighs/atom = 176.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084209908597, Press = 5.41892259035896 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16598.752 -16598.752 -16685.906 -16685.906 337.29656 337.29656 18734.141 18734.141 2421.7928 2421.7928 34000 -16600.402 -16600.402 -16686.84 -16686.84 334.52414 334.52414 18762.728 18762.728 -8384.1801 -8384.1801 Loop time of 79.6248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 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 | 79.29 | 79.29 | 79.29 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19028 | 0.19028 | 0.19028 | 0.0 | 0.24 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353944 ave 353944 max 353944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353944 Ave neighs/atom = 176.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084277371715, Press = 4.53917995668963 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16600.402 -16600.402 -16686.84 -16686.84 334.52414 334.52414 18762.728 18762.728 -8384.1801 -8384.1801 35000 -16597.961 -16597.961 -16684.259 -16684.259 333.98075 333.98075 18719.609 18719.609 8219.9858 8219.9858 Loop time of 74.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 1.157 ns/day, 20.735 hours/ns, 13.397 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 | 74.429 | 74.429 | 74.429 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07239 | 0.07239 | 0.07239 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.17 Other | | 0.01214 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353386 ave 353386 max 353386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353386 Ave neighs/atom = 176.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983888132402, Press = 1.52426681924053 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16597.961 -16597.961 -16684.259 -16684.259 333.98075 333.98075 18719.609 18719.609 8219.9858 8219.9858 36000 -16602.275 -16602.275 -16685.777 -16685.777 323.16022 323.16022 18743.595 18743.595 -1375.2535 -1375.2535 Loop time of 79.6256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 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 | 79.349 | 79.349 | 79.349 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072437 | 0.072437 | 0.072437 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17166 | 0.17166 | 0.17166 | 0.0 | 0.22 Other | | 0.03207 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354134 ave 354134 max 354134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354134 Ave neighs/atom = 177.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952676526983, Press = 7.42175173637049 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16602.275 -16602.275 -16685.777 -16685.777 323.16022 323.16022 18743.595 18743.595 -1375.2535 -1375.2535 37000 -16596.56 -16596.56 -16682.345 -16682.345 331.99658 331.99658 18746.018 18746.018 -1542.7788 -1542.7788 Loop time of 88.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.484 hours/ns, 11.345 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.751 | 87.751 | 87.751 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21157 | 0.21157 | 0.21157 | 0.0 | 0.24 Other | | 0.04788 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353646 ave 353646 max 353646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353646 Ave neighs/atom = 176.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951308389082, Press = 1.41144587734425 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16596.56 -16596.56 -16682.345 -16682.345 331.99658 331.99658 18746.018 18746.018 -1542.7788 -1542.7788 38000 -16598.808 -16598.808 -16685.207 -16685.207 334.37285 334.37285 18731.259 18731.259 3641.4715 3641.4715 Loop time of 88.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.522 hours/ns, 11.328 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 | 87.934 | 87.934 | 87.934 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073266 | 0.073266 | 0.073266 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24099 | 0.24099 | 0.24099 | 0.0 | 0.27 Other | | 0.03227 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353554 ave 353554 max 353554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353554 Ave neighs/atom = 176.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992216504771, Press = 6.54890378566079 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16598.808 -16598.808 -16685.207 -16685.207 334.37285 334.37285 18731.259 18731.259 3641.4715 3641.4715 39000 -16597.782 -16597.782 -16684.267 -16684.267 334.70471 334.70471 18746.393 18746.393 -1784.9374 -1784.9374 Loop time of 88.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.722 | 87.722 | 87.722 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056868 | 0.056868 | 0.056868 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27319 | 0.27319 | 0.27319 | 0.0 | 0.31 Other | | 0.05239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353898 ave 353898 max 353898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353898 Ave neighs/atom = 176.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081260313641, Press = 3.64058464753115 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16597.782 -16597.782 -16684.267 -16684.267 334.70471 334.70471 18746.393 18746.393 -1784.9374 -1784.9374 40000 -16600.363 -16600.363 -16686.746 -16686.746 334.3113 334.3113 18735.04 18735.04 1782.3207 1782.3207 Loop time of 88.0067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.446 hours/ns, 11.363 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 | 87.779 | 87.779 | 87.779 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032858 | 0.032858 | 0.032858 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.17 Other | | 0.0422 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353484 ave 353484 max 353484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353484 Ave neighs/atom = 176.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108511353538, Press = 3.1324544445948 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16600.363 -16600.363 -16686.746 -16686.746 334.3113 334.3113 18735.04 18735.04 1782.3207 1782.3207 41000 -16602.18 -16602.18 -16686.437 -16686.437 326.08584 326.08584 18745.089 18745.089 -2024.1679 -2024.1679 Loop time of 87.6151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.338 hours/ns, 11.414 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.285 | 87.285 | 87.285 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052738 | 0.052738 | 0.052738 | 0.0 | 0.06 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26441 | 0.26441 | 0.26441 | 0.0 | 0.30 Other | | 0.01251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353938 ave 353938 max 353938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353938 Ave neighs/atom = 176.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13963211706, Press = 4.31356657329649 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16602.18 -16602.18 -16686.437 -16686.437 326.08584 326.08584 18745.089 18745.089 -2024.1679 -2024.1679 42000 -16598.618 -16598.618 -16683.532 -16683.532 328.62563 328.62563 18734.833 18734.833 2474.3753 2474.3753 Loop time of 88.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.492 hours/ns, 11.342 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.887 | 87.887 | 87.887 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092649 | 0.092649 | 0.092649 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17724 | 0.17724 | 0.17724 | 0.0 | 0.20 Other | | 0.01217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353754 ave 353754 max 353754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353754 Ave neighs/atom = 176.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073808541013, Press = 2.39138234066798 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16598.618 -16598.618 -16683.532 -16683.532 328.62563 328.62563 18734.833 18734.833 2474.3753 2474.3753 43000 -16601.962 -16601.962 -16685.688 -16685.688 324.02541 324.02541 18740.834 18740.834 -125.15128 -125.15128 Loop time of 84.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.512 | 84.512 | 84.512 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052735 | 0.052735 | 0.052735 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26257 | 0.26257 | 0.26257 | 0.0 | 0.31 Other | | 0.03236 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353930 ave 353930 max 353930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353930 Ave neighs/atom = 176.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042839751307, Press = 6.25664484690958 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16601.962 43000 -16622.039 -16622.039 -16695.014 -16695.014 282.42353 282.42353 18724.41 18724.41 3441.1009 3441.1009 44000 -16621.738 -16621.738 -16697.722 -16697.722 294.06614 294.06614 18721.224 18721.224 4310.5272 4310.5272 Loop time of 117.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.738 ns/day, 32.518 hours/ns, 8.542 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 | 116.67 | 116.67 | 116.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24809 | 0.24809 | 0.24809 | 0.0 | 0.21 Other | | 0.0325 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354474 ave 354474 max 354474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354474 Ave neighs/atom = 177.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.521499170133, Press = 0.57424633608116 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16621.738 -16621.738 -16697.722 -16697.722 294.06614 294.06614 18721.224 18721.224 4310.5272 4310.5272 45000 -16618.157 -16618.157 -16694.121 -16694.121 293.98921 293.98921 18729.043 18729.043 2112.3438 2112.3438 Loop time of 99.2821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.578 hours/ns, 10.072 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 | 98.981 | 98.981 | 98.981 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093012 | 0.093012 | 0.093012 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.20 Other | | 0.01223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354592 ave 354592 max 354592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354592 Ave neighs/atom = 177.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.544856486434, Press = 1.76411837151562 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16618.157 -16618.157 -16694.121 -16694.121 293.98921 293.98921 18729.043 18729.043 2112.3438 2112.3438 46000 -16622.692 -16622.692 -16697.274 -16697.274 288.64174 288.64174 18735.489 18735.489 -1054.539 -1054.539 Loop time of 95.6166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.560 hours/ns, 10.458 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.338 | 95.338 | 95.338 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055102 | 0.055102 | 0.055102 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.22 Other | | 0.01226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354218 ave 354218 max 354218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354218 Ave neighs/atom = 177.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.557729175995, Press = 1.13411618709586 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16622.692 -16622.692 -16697.274 -16697.274 288.64174 288.64174 18735.489 18735.489 -1054.539 -1054.539 47000 -16618.98 -16618.98 -16697.11 -16697.11 302.37436 302.37436 18735.236 18735.236 -641.52564 -641.52564 Loop time of 95.4314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.509 hours/ns, 10.479 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.104 | 95.104 | 95.104 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06386 | 0.06386 | 0.06386 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.24 Other | | 0.03217 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354408 ave 354408 max 354408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354408 Ave neighs/atom = 177.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.533914358746, Press = 0.248136663366956 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16618.98 -16618.98 -16697.11 -16697.11 302.37436 302.37436 18735.236 18735.236 -641.52564 -641.52564 48000 -16622.049 -16622.049 -16696.228 -16696.228 287.08162 287.08162 18737.753 18737.753 -1811.8638 -1811.8638 Loop time of 97.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.245 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 | 97.348 | 97.348 | 97.348 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073 | 0.073 | 0.073 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 0.18 Other | | 0.01233 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354280 ave 354280 max 354280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354280 Ave neighs/atom = 177.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.485518390099, Press = -0.0292782274439459 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16622.049 -16622.049 -16696.228 -16696.228 287.08162 287.08162 18737.753 18737.753 -1811.8638 -1811.8638 49000 -16621.285 -16621.285 -16695.629 -16695.629 287.71933 287.71933 18744.494 18744.494 -4070.977 -4070.977 Loop time of 98.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.296 hours/ns, 10.177 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 | 97.856 | 97.856 | 97.856 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.25 Other | | 0.05242 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354192 ave 354192 max 354192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354192 Ave neighs/atom = 177.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.490058112634, Press = -1.14512572930359 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16621.285 -16621.285 -16695.629 -16695.629 287.71933 287.71933 18744.494 18744.494 -4070.977 -4070.977 50000 -16617.452 -16617.452 -16694.66 -16694.66 298.80101 298.80101 18735.418 18735.418 -422.47749 -422.47749 Loop time of 97.7003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.139 hours/ns, 10.235 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 | 97.342 | 97.342 | 97.342 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093121 | 0.093121 | 0.093121 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25255 | 0.25255 | 0.25255 | 0.0 | 0.26 Other | | 0.01242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353964 ave 353964 max 353964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353964 Ave neighs/atom = 176.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.53139092935, Press = -1.84134187232169 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16617.452 -16617.452 -16694.66 -16694.66 298.80101 298.80101 18735.418 18735.418 -422.47749 -422.47749 51000 -16619.321 -16619.321 -16694.835 -16694.835 292.24979 292.24979 18716.784 18716.784 6436.7612 6436.7612 Loop time of 109.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.346 hours/ns, 9.154 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 | 108.88 | 108.88 | 108.88 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.17 Other | | 0.03232 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354278 ave 354278 max 354278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354278 Ave neighs/atom = 177.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571412799161, Press = -1.18740783144858 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16619.321 -16619.321 -16694.835 -16694.835 292.24979 292.24979 18716.784 18716.784 6436.7612 6436.7612 52000 -16619.725 -16619.725 -16695.823 -16695.823 294.50713 294.50713 18717.539 18717.539 6124.0562 6124.0562 Loop time of 106.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.43 | 106.43 | 106.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27085 | 0.27085 | 0.27085 | 0.0 | 0.25 Other | | 0.0324 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354728 ave 354728 max 354728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354728 Ave neighs/atom = 177.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646751179265, Press = 0.262530780022188 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16619.725 -16619.725 -16695.823 -16695.823 294.50713 294.50713 18717.539 18717.539 6124.0562 6124.0562 53000 -16618.118 -16618.118 -16694.714 -16694.714 296.4371 296.4371 18732.393 18732.393 617.18902 617.18902 Loop time of 104.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.149 hours/ns, 9.529 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 | 104.62 | 104.62 | 104.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072889 | 0.072889 | 0.072889 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2298 | 0.2298 | 0.2298 | 0.0 | 0.22 Other | | 0.01272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354530 ave 354530 max 354530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354530 Ave neighs/atom = 177.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.651625576959, Press = 0.33193735700997 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16618.118 -16618.118 -16694.714 -16694.714 296.4371 296.4371 18732.393 18732.393 617.18902 617.18902 54000 -16623.166 -16623.166 -16697.022 -16697.022 285.82871 285.82871 18742.879 18742.879 -3860.4802 -3860.4802 Loop time of 107.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.948 hours/ns, 9.275 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.41 | 107.41 | 107.41 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05328 | 0.05328 | 0.05328 | 0.0 | 0.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30041 | 0.30041 | 0.30041 | 0.0 | 0.28 Other | | 0.05217 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354378 ave 354378 max 354378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354378 Ave neighs/atom = 177.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.613561879336, Press = 0.489181719741028 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16623.166 -16623.166 -16697.022 -16697.022 285.82871 285.82871 18742.879 18742.879 -3860.4802 -3860.4802 55000 -16618.8 -16618.8 -16695.935 -16695.935 298.51994 298.51994 18740.665 18740.665 -2512.0408 -2512.0408 Loop time of 106.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.498 hours/ns, 9.417 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.82 | 105.82 | 105.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2112 | 0.2112 | 0.2112 | 0.0 | 0.20 Other | | 0.09234 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354166 ave 354166 max 354166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354166 Ave neighs/atom = 177.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.599776418175, Press = 0.736787257352634 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16618.8 -16618.8 -16695.935 -16695.935 298.51994 298.51994 18740.665 18740.665 -2512.0408 -2512.0408 56000 -16622.751 -16622.751 -16697.925 -16697.925 290.93224 290.93224 18737.937 18737.937 -2090.6309 -2090.6309 Loop time of 103.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.683 hours/ns, 9.685 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 | 102.83 | 102.83 | 102.83 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13366 | 0.13366 | 0.13366 | 0.0 | 0.13 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.24928 | 0.24928 | 0.24928 | 0.0 | 0.24 Other | | 0.04227 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354162 ave 354162 max 354162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354162 Ave neighs/atom = 177.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.56130227077, Press = 0.345477820312773 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16622.751 -16622.751 -16697.925 -16697.925 290.93224 290.93224 18737.937 18737.937 -2090.6309 -2090.6309 57000 -16620.65 -16620.65 -16696.182 -16696.182 292.31854 292.31854 18746.188 18746.188 -4851.1006 -4851.1006 Loop time of 104.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.067 hours/ns, 9.556 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.26 | 104.26 | 104.26 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.23 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354506 ave 354506 max 354506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354506 Ave neighs/atom = 177.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.594427858895, Press = -1.25343501870016 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16620.65 -16620.65 -16696.182 -16696.182 292.31854 292.31854 18746.188 18746.188 -4851.1006 -4851.1006 58000 -16620.205 -16620.205 -16697.428 -16697.428 298.86042 298.86042 18732.649 18732.649 108.5061 108.5061 Loop time of 102.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.365 hours/ns, 9.793 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 | 101.72 | 101.72 | 101.72 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27067 | 0.27067 | 0.27067 | 0.0 | 0.27 Other | | 0.01256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354116 ave 354116 max 354116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354116 Ave neighs/atom = 177.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.611964315625, Press = -2.16184563712225 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16620.205 -16620.205 -16697.428 -16697.428 298.86042 298.86042 18732.649 18732.649 108.5061 108.5061 59000 -16620.062 -16620.062 -16694.736 -16694.736 288.99639 288.99639 18726.095 18726.095 2949.7395 2949.7395 Loop time of 97.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.145 hours/ns, 10.233 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.288 | 97.288 | 97.288 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092728 | 0.092728 | 0.092728 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27059 | 0.27059 | 0.27059 | 0.0 | 0.28 Other | | 0.07229 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354388 ave 354388 max 354388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354388 Ave neighs/atom = 177.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.624753284226, Press = -1.67204212588311 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16620.062 -16620.062 -16694.736 -16694.736 288.99639 288.99639 18726.095 18726.095 2949.7395 2949.7395 60000 -16626.211 -16626.211 -16697.896 -16697.896 277.42577 277.42577 18728.3 18728.3 1413.4406 1413.4406 Loop time of 96.4434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.790 hours/ns, 10.369 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 | 96.086 | 96.086 | 96.086 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092959 | 0.092959 | 0.092959 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23176 | 0.23176 | 0.23176 | 0.0 | 0.24 Other | | 0.03222 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354508 ave 354508 max 354508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354508 Ave neighs/atom = 177.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.585914356572, Press = -0.594714618786204 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16626.211 -16626.211 -16697.896 -16697.896 277.42577 277.42577 18728.3 18728.3 1413.4406 1413.4406 61000 -16619.581 -16619.581 -16694.849 -16694.849 291.29554 291.29554 18728.089 18728.089 2201.7933 2201.7933 Loop time of 94.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.367 hours/ns, 10.535 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.605 | 94.605 | 94.605 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08268 | 0.08268 | 0.08268 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.21 Other | | 0.03222 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354376 ave 354376 max 354376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354376 Ave neighs/atom = 177.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.561346182131, Press = 0.597079555361893 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16619.581 -16619.581 -16694.849 -16694.849 291.29554 291.29554 18728.089 18728.089 2201.7933 2201.7933 62000 -16620.906 -16620.906 -16698.252 -16698.252 299.33584 299.33584 18737.542 18737.542 -1782.9576 -1782.9576 Loop time of 93.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.886 hours/ns, 10.731 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 | 92.96 | 92.96 | 92.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.12 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.561099368144, Press = 1.21433761144951 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16620.906 -16620.906 -16698.252 -16698.252 299.33584 299.33584 18737.542 18737.542 -1782.9576 -1782.9576 63000 -16617.703 -16617.703 -16694.493 -16694.493 297.1842 297.1842 18761.826 18761.826 -10217.246 -10217.246 Loop time of 90.5047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.955 ns/day, 25.140 hours/ns, 11.049 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.127 | 90.127 | 90.127 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23253 | 0.23253 | 0.23253 | 0.0 | 0.26 Other | | 0.0323 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354334 ave 354334 max 354334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354334 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.585948511972, Press = 1.84434418224608 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16617.703 -16617.703 -16694.493 -16694.493 297.1842 297.1842 18761.826 18761.826 -10217.246 -10217.246 64000 -16619.459 -16619.459 -16695.885 -16695.885 295.77788 295.77788 18745.294 18745.294 -4403.2924 -4403.2924 Loop time of 85.4913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.748 hours/ns, 11.697 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 | 85.234 | 85.234 | 85.234 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062367 | 0.062367 | 0.062367 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.19 Other | | 0.03224 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353634 ave 353634 max 353634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353634 Ave neighs/atom = 176.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.616323936565, Press = -0.156783638350904 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16619.459 -16619.459 -16695.885 -16695.885 295.77788 295.77788 18745.294 18745.294 -4403.2924 -4403.2924 65000 -16620.338 -16620.338 -16696.492 -16696.492 294.724 294.724 18736.835 18736.835 -1375.3949 -1375.3949 Loop time of 78.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.543 | 78.543 | 78.543 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 0.28 Other | | 0.03224 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354176 ave 354176 max 354176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354176 Ave neighs/atom = 177.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.673369906086, Press = -1.1908134728043 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16620.338 -16620.338 -16696.492 -16696.492 294.724 294.724 18736.835 18736.835 -1375.3949 -1375.3949 66000 -16617.521 -16617.521 -16696.044 -16696.044 303.88876 303.88876 18738.403 18738.403 -1641.6678 -1641.6678 Loop time of 91.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.941 ns/day, 25.512 hours/ns, 10.888 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 | 91.649 | 91.649 | 91.649 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.16 Other | | 0.01244 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.699510513593, Press = -1.26533506358884 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16617.521 -16617.521 -16696.044 -16696.044 303.88876 303.88876 18738.403 18738.403 -1641.6678 -1641.6678 67000 -16623.652 -16623.652 -16696.08 -16696.08 280.30191 280.30191 18728.308 18728.308 1908.044 1908.044 Loop time of 92.0247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.562 hours/ns, 10.867 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 | 91.73 | 91.73 | 91.73 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062718 | 0.062718 | 0.062718 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21987 | 0.21987 | 0.21987 | 0.0 | 0.24 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354252 ave 354252 max 354252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354252 Ave neighs/atom = 177.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665788492119, Press = -0.119397628266581 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16623.652 -16623.652 -16696.08 -16696.08 280.30191 280.30191 18728.308 18728.308 1908.044 1908.044 68000 -16619.326 -16619.326 -16695.263 -16695.263 293.88653 293.88653 18719.132 18719.132 5563.8307 5563.8307 Loop time of 88.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.542 hours/ns, 11.319 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 | 88.042 | 88.042 | 88.042 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23854 | 0.23854 | 0.23854 | 0.0 | 0.27 Other | | 0.03778 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354438 ave 354438 max 354438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354438 Ave neighs/atom = 177.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665912528734, Press = 1.21287852248486 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16619.326 -16619.326 -16695.263 -16695.263 293.88653 293.88653 18719.132 18719.132 5563.8307 5563.8307 69000 -16621.996 -16621.996 -16696.655 -16696.655 288.93755 288.93755 18721.93 18721.93 4095.7908 4095.7908 Loop time of 90.2241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.062 hours/ns, 11.084 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 | 89.951 | 89.951 | 89.951 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.21 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354550 ave 354550 max 354550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354550 Ave neighs/atom = 177.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636998673985, Press = 2.24044233153982 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16621.996 -16621.996 -16696.655 -16696.655 288.93755 288.93755 18721.93 18721.93 4095.7908 4095.7908 70000 -16619.525 -16619.525 -16693.733 -16693.733 287.18986 287.18986 18732.465 18732.465 709.34812 709.34812 Loop time of 90.2963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.082 hours/ns, 11.075 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.941 | 89.941 | 89.941 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072685 | 0.072685 | 0.072685 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 0.26 Other | | 0.05225 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354618 ave 354618 max 354618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354618 Ave neighs/atom = 177.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.643395511812, Press = 0.55102096066911 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16619.525 -16619.525 -16693.733 -16693.733 287.18986 287.18986 18732.465 18732.465 709.34812 709.34812 71000 -16622.977 -16622.977 -16698.712 -16698.712 293.10092 293.10092 18737.476 18737.476 -2069.0472 -2069.0472 Loop time of 88.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.499 hours/ns, 11.338 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.794 | 87.794 | 87.794 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31834 | 0.31834 | 0.31834 | 0.0 | 0.36 Other | | 0.03219 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354322 ave 354322 max 354322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354322 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.610210326918, Press = -0.232058643160165 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16622.977 -16622.977 -16698.712 -16698.712 293.10092 293.10092 18737.476 18737.476 -2069.0472 -2069.0472 72000 -16618.618 -16618.618 -16693.992 -16693.992 291.70182 291.70182 18743.478 18743.478 -3351.7721 -3351.7721 Loop time of 84.9154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.588 hours/ns, 11.776 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.622 | 84.622 | 84.622 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09236 | 0.09236 | 0.09236 | 0.0 | 0.11 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16937 | 0.16937 | 0.16937 | 0.0 | 0.20 Other | | 0.03199 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354304 ave 354304 max 354304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354304 Ave neighs/atom = 177.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.614646533989, Press = -0.843794625608287 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16618.618 -16618.618 -16693.992 -16693.992 291.70182 291.70182 18743.478 18743.478 -3351.7721 -3351.7721 73000 -16622.139 -16622.139 -16696.449 -16696.449 287.58556 287.58556 18732.542 18732.542 165.15536 165.15536 Loop time of 85.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.624 hours/ns, 11.758 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.692 | 84.692 | 84.692 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052261 | 0.052261 | 0.052261 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26944 | 0.26944 | 0.26944 | 0.0 | 0.32 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354050 ave 354050 max 354050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354050 Ave neighs/atom = 177.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.62296543451, Press = -0.839575817664345 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16622.139 -16622.139 -16696.449 -16696.449 287.58556 287.58556 18732.542 18732.542 165.15536 165.15536 74000 -16618.902 -16618.902 -16694.238 -16694.238 291.55768 291.55768 18710.895 18710.895 8929.6035 8929.6035 Loop time of 83.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.323 hours/ns, 11.910 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.69 | 83.69 | 83.69 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052337 | 0.052337 | 0.052337 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20787 | 0.20787 | 0.20787 | 0.0 | 0.25 Other | | 0.01216 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354238 ave 354238 max 354238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354238 Ave neighs/atom = 177.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.65336590175, Press = -0.447977064033883 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16618.902 -16618.902 -16694.238 -16694.238 291.55768 291.55768 18710.895 18710.895 8929.6035 8929.6035 75000 -16621.203 -16621.203 -16695.779 -16695.779 288.61721 288.61721 18716.676 18716.676 6415.6545 6415.6545 Loop time of 84.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.605 hours/ns, 11.768 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.765 | 84.765 | 84.765 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032393 | 0.032393 | 0.032393 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.17 Other | | 0.03198 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354632 ave 354632 max 354632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354632 Ave neighs/atom = 177.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683062583116, Press = 0.751340512787236 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16621.203 -16621.203 -16695.779 -16695.779 288.61721 288.61721 18716.676 18716.676 6415.6545 6415.6545 76000 -16617.193 -16617.193 -16694.647 -16694.647 299.75287 299.75287 18728.942 18728.942 2162.3666 2162.3666 Loop time of 83.3876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.163 hours/ns, 11.992 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.155 | 83.155 | 83.155 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072211 | 0.072211 | 0.072211 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.13 Other | | 0.05199 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354688 ave 354688 max 354688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354688 Ave neighs/atom = 177.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.728162593085, Press = 1.08548280920031 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16617.193 -16617.193 -16694.647 -16694.647 299.75287 299.75287 18728.942 18728.942 2162.3666 2162.3666 77000 -16617.919 -16617.919 -16694.161 -16694.161 295.06564 295.06564 18735.418 18735.418 -260.89502 -260.89502 Loop time of 83.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.113 hours/ns, 12.018 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.011 | 83.011 | 83.011 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052683 | 0.052683 | 0.052683 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1298 | 0.1298 | 0.1298 | 0.0 | 0.16 Other | | 0.012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354228 ave 354228 max 354228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354228 Ave neighs/atom = 177.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739246675343, Press = 1.02823805368538 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16617.919 -16617.919 -16694.161 -16694.161 295.06564 295.06564 18735.418 18735.418 -260.89502 -260.89502 78000 -16623.236 -16623.236 -16696.764 -16696.764 284.56281 284.56281 18736.383 18736.383 -1376.7991 -1376.7991 Loop time of 84.7555 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.543 hours/ns, 11.799 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.503 | 84.503 | 84.503 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052151 | 0.052151 | 0.052151 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.20 Other | | 0.03203 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354158 ave 354158 max 354158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354158 Ave neighs/atom = 177.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714689195327, Press = 0.368448188559409 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16623.236 -16623.236 -16696.764 -16696.764 284.56281 284.56281 18736.383 18736.383 -1376.7991 -1376.7991 79000 -16619.787 -16619.787 -16696.152 -16696.152 295.53874 295.53874 18743.625 18743.625 -3905.7051 -3905.7051 Loop time of 93.4864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.968 hours/ns, 10.697 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.164 | 93.164 | 93.164 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 0.18 Other | | 0.05196 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354206 ave 354206 max 354206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354206 Ave neighs/atom = 177.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712725704529, Press = -0.438463267551595 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16619.787 -16619.787 -16696.152 -16696.152 295.53874 295.53874 18743.625 18743.625 -3905.7051 -3905.7051 80000 -16621.872 -16621.872 -16696.809 -16696.809 290.01116 290.01116 18738.196 18738.196 -1962.0522 -1962.0522 Loop time of 92.0993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.583 hours/ns, 10.858 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.646 | 91.646 | 91.646 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26832 | 0.26832 | 0.26832 | 0.0 | 0.29 Other | | 0.05207 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354136 ave 354136 max 354136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354136 Ave neighs/atom = 177.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677423485693, Press = -1.5636117853865 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16621.872 -16621.872 -16696.809 -16696.809 290.01116 290.01116 18738.196 18738.196 -1962.0522 -1962.0522 81000 -16621.245 -16621.245 -16697.451 -16697.451 294.92663 294.92663 18723.652 18723.652 3520.7332 3520.7332 Loop time of 91.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.940 ns/day, 25.523 hours/ns, 10.883 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.672 | 91.672 | 91.672 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.18 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354254 ave 354254 max 354254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354254 Ave neighs/atom = 177.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.68866581456, Press = -0.823439217767548 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16621.245 -16621.245 -16697.451 -16697.451 294.92663 294.92663 18723.652 18723.652 3520.7332 3520.7332 82000 -16617.04 -16617.04 -16692.548 -16692.548 292.22657 292.22657 18724.36 18724.36 4054.7098 4054.7098 Loop time of 93.1054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.928 ns/day, 25.863 hours/ns, 10.741 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 | 92.723 | 92.723 | 92.723 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 0.28 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354420 ave 354420 max 354420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354420 Ave neighs/atom = 177.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724749912704, Press = 0.0138734517557442 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16617.04 -16617.04 -16692.548 -16692.548 292.22657 292.22657 18724.36 18724.36 4054.7098 4054.7098 83000 -16621.147 -16621.147 -16695.683 -16695.683 288.46218 288.46218 18724.484 18724.484 3453.3266 3453.3266 Loop time of 90.9029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.251 hours/ns, 11.001 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.71 | 90.71 | 90.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052886 | 0.052886 | 0.052886 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.14 Other | | 0.01216 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354322 ave 354322 max 354322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354322 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761707720242, Press = 0.24751883320551 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16621.147 -16621.147 -16695.683 -16695.683 288.46218 288.46218 18724.484 18724.484 3453.3266 3453.3266 84000 -16618.149 -16618.149 -16694.549 -16694.549 295.67883 295.67883 18732.566 18732.566 722.06256 722.06256 Loop time of 82.8702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.019 hours/ns, 12.067 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.617 | 82.617 | 82.617 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072472 | 0.072472 | 0.072472 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.20 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354398 ave 354398 max 354398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354398 Ave neighs/atom = 177.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78778395639, Press = 0.819660336019894 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16618.149 -16618.149 -16694.549 -16694.549 295.67883 295.67883 18732.566 18732.566 722.06256 722.06256 85000 -16618.56 -16618.56 -16694.689 -16694.689 294.62548 294.62548 18757.045 18757.045 -8488.0264 -8488.0264 Loop time of 78.0624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.684 hours/ns, 12.810 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 | 77.87 | 77.87 | 77.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032557 | 0.032557 | 0.032557 | 0.0 | 0.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.19 Other | | 0.01188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354206 ave 354206 max 354206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354206 Ave neighs/atom = 177.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787815153886, Press = 1.46331791953527 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16618.56 -16618.56 -16694.689 -16694.689 294.62548 294.62548 18757.045 18757.045 -8488.0264 -8488.0264 86000 -16620.701 -16620.701 -16695.123 -16695.123 288.02079 288.02079 18757.792 18757.792 -8977.9573 -8977.9573 Loop time of 79.688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.136 hours/ns, 12.549 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.456 | 79.456 | 79.456 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052507 | 0.052507 | 0.052507 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.21 Other | | 0.01206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353746 ave 353746 max 353746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353746 Ave neighs/atom = 176.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806679942611, Press = 0.242980464006719 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16620.701 -16620.701 -16695.123 -16695.123 288.02079 288.02079 18757.792 18757.792 -8977.9573 -8977.9573 87000 -16616.786 -16616.786 -16692.963 -16692.963 294.81244 294.81244 18745.602 18745.602 -3927.2742 -3927.2742 Loop time of 85.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.889 hours/ns, 11.628 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 | 85.715 | 85.715 | 85.715 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092664 | 0.092664 | 0.092664 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.21 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353720 ave 353720 max 353720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353720 Ave neighs/atom = 176.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840382565777, Press = -0.413439822392231 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16616.786 -16616.786 -16692.963 -16692.963 294.81244 294.81244 18745.602 18745.602 -3927.2742 -3927.2742 88000 -16621.233 -16621.233 -16695.626 -16695.626 287.90923 287.90923 18733.768 18733.768 -133.62324 -133.62324 Loop time of 88.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.586 hours/ns, 11.298 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 | 88.217 | 88.217 | 88.217 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22954 | 0.22954 | 0.22954 | 0.0 | 0.26 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353876 ave 353876 max 353876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353876 Ave neighs/atom = 176.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869110225651, Press = -0.511362935717723 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16621.233 -16621.233 -16695.626 -16695.626 287.90923 287.90923 18733.768 18733.768 -133.62324 -133.62324 89000 -16621.995 -16621.995 -16697.123 -16697.123 290.75506 290.75506 18722.554 18722.554 3733.4006 3733.4006 Loop time of 85.4493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.215 | 85.215 | 85.215 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052483 | 0.052483 | 0.052483 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.20 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354354 ave 354354 max 354354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354354 Ave neighs/atom = 177.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886533968228, Press = -0.134509291479845 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16621.995 -16621.995 -16697.123 -16697.123 290.75506 290.75506 18722.554 18722.554 3733.4006 3733.4006 90000 -16618.75 -16618.75 -16694.809 -16694.809 294.35765 294.35765 18724.81 18724.81 3493.0217 3493.0217 Loop time of 87.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.375 hours/ns, 11.396 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.477 | 87.477 | 87.477 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.19 Other | | 0.05187 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354610 ave 354610 max 354610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354610 Ave neighs/atom = 177.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889278677275, Press = 0.363240514848237 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16618.75 -16618.75 -16694.809 -16694.809 294.35765 294.35765 18724.81 18724.81 3493.0217 3493.0217 91000 -16620.951 -16620.951 -16694.647 -16694.647 285.21434 285.21434 18729.805 18729.805 1595.4426 1595.4426 Loop time of 84.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.449 hours/ns, 11.846 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.183 | 84.183 | 84.183 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07252 | 0.07252 | 0.07252 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.18 Other | | 0.01208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354492 ave 354492 max 354492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354492 Ave neighs/atom = 177.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892025499874, Press = 0.691032119311486 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16620.951 -16620.951 -16694.647 -16694.647 285.21434 285.21434 18729.805 18729.805 1595.4426 1595.4426 92000 -16620.263 -16620.263 -16695.496 -16695.496 291.15712 291.15712 18733.328 18733.328 83.505059 83.505059 Loop time of 80.8907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.470 hours/ns, 12.362 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 | 80.656 | 80.656 | 80.656 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092639 | 0.092639 | 0.092639 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.16 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354370 ave 354370 max 354370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354370 Ave neighs/atom = 177.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925297836192, Press = 0.394088956291623 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16620.263 -16620.263 -16695.496 -16695.496 291.15712 291.15712 18733.328 18733.328 83.505059 83.505059 93000 -16616.384 -16616.384 -16694.092 -16694.092 300.73821 300.73821 18740.991 18740.991 -2375.3933 -2375.3933 Loop time of 78.7884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.464 | 78.464 | 78.464 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091857 | 0.091857 | 0.091857 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19036 | 0.19036 | 0.19036 | 0.0 | 0.24 Other | | 0.04207 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354296 ave 354296 max 354296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354296 Ave neighs/atom = 177.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946774751743, Press = -0.102117863458593 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16616.384 -16616.384 -16694.092 -16694.092 300.73821 300.73821 18740.991 18740.991 -2375.3933 -2375.3933 94000 -16619.797 -16619.797 -16694.176 -16694.176 287.85315 287.85315 18742.968 18742.968 -3181.6966 -3181.6966 Loop time of 78.0067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.669 hours/ns, 12.819 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.622 | 77.622 | 77.622 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092067 | 0.092067 | 0.092067 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25313 | 0.25313 | 0.25313 | 0.0 | 0.32 Other | | 0.03981 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354038 ave 354038 max 354038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354038 Ave neighs/atom = 177.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954870148456, Press = -0.36951397231276 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16619.797 -16619.797 -16694.176 -16694.176 287.85315 287.85315 18742.968 18742.968 -3181.6966 -3181.6966 95000 -16623.06 -16623.06 -16697.554 -16697.554 288.29845 288.29845 18731.521 18731.521 358.82273 358.82273 Loop time of 70.4213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.227 ns/day, 19.561 hours/ns, 14.200 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.146 | 70.146 | 70.146 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032432 | 0.032432 | 0.032432 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23067 | 0.23067 | 0.23067 | 0.0 | 0.33 Other | | 0.01193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 353996 ave 353996 max 353996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353996 Ave neighs/atom = 176.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945870122757, Press = -0.570809260597161 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16623.06 -16623.06 -16697.554 -16697.554 288.29845 288.29845 18731.521 18731.521 358.82273 358.82273 96000 -16618.283 -16618.283 -16695.713 -16695.713 299.66237 299.66237 18718.742 18718.742 5717.3924 5717.3924 Loop time of 76.2632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.184 hours/ns, 13.112 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.009 | 76.009 | 76.009 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052284 | 0.052284 | 0.052284 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18994 | 0.18994 | 0.18994 | 0.0 | 0.25 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354296 ave 354296 max 354296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354296 Ave neighs/atom = 177.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92680349569, Press = -0.458770028538271 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16618.283 -16618.283 -16695.713 -16695.713 299.66237 299.66237 18718.742 18718.742 5717.3924 5717.3924 97000 -16622.379 -16622.379 -16698.13 -16698.13 293.16552 293.16552 18714.786 18714.786 6647.8931 6647.8931 Loop time of 75.1105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.150 ns/day, 20.864 hours/ns, 13.314 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.857 | 74.857 | 74.857 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051998 | 0.051998 | 0.051998 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.25 Other | | 0.01188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354690 ave 354690 max 354690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354690 Ave neighs/atom = 177.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90885643338, Press = 0.549747104483137 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16622.379 -16622.379 -16698.13 -16698.13 293.16552 293.16552 18714.786 18714.786 6647.8931 6647.8931 98000 -16620.062 -16620.062 -16696.1 -16696.1 294.27268 294.27268 18727.038 18727.038 2500.4951 2500.4951 Loop time of 74.8726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.798 hours/ns, 13.356 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.699 | 74.699 | 74.699 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03199 | 0.03199 | 0.03199 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12984 | 0.12984 | 0.12984 | 0.0 | 0.17 Other | | 0.01196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354744 ave 354744 max 354744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354744 Ave neighs/atom = 177.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933300063589, Press = 0.528353939469892 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16620.062 -16620.062 -16696.1 -16696.1 294.27268 294.27268 18727.038 18727.038 2500.4951 2500.4951 99000 -16617.61 -16617.61 -16694.085 -16694.085 295.96872 295.96872 18729.505 18729.505 1872.8899 1872.8899 Loop time of 71.9143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.976 hours/ns, 13.905 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 | 71.575 | 71.575 | 71.575 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091746 | 0.091746 | 0.091746 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21576 | 0.21576 | 0.21576 | 0.0 | 0.30 Other | | 0.03199 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354472 ave 354472 max 354472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354472 Ave neighs/atom = 177.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94795645895, Press = 0.24531635114693 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16617.61 -16617.61 -16694.085 -16694.085 295.96872 295.96872 18729.505 18729.505 1872.8899 1872.8899 100000 -16621.877 -16621.877 -16696.458 -16696.458 288.63582 288.63582 18732.607 18732.607 256.7691 256.7691 Loop time of 70.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.449 hours/ns, 14.283 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.76 | 69.76 | 69.76 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071999 | 0.071999 | 0.071999 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17076 | 0.17076 | 0.17076 | 0.0 | 0.24 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 354282 ave 354282 max 354282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354282 Ave neighs/atom = 177.141 Neighbor list builds = 0 Dangerous builds = 0 18733.7047920291 LAMMPS calculation completed