LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0204141 secs Initial system volume: 60240.0168928467 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19819 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.119 -22918.119 -23079.989 -23079.989 313.15 313.15 60240.017 60240.017 2902.4334 2902.4334 1000 -22729.814 -22729.814 -22897.243 -22897.243 323.90356 323.90356 60924.469 60924.469 1371.6976 1371.6976 Loop time of 24.169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.714 hours/ns, 41.375 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 | 23.752 | 23.752 | 23.752 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0932 | 0.0932 | 0.0932 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3026 | 0.3026 | 0.3026 | 0.0 | 1.25 Other | | 0.02117 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22729.814 -22729.814 -22897.243 -22897.243 323.90356 323.90356 60924.469 60924.469 1371.6976 1371.6976 2000 -22752.819 -22752.819 -22901.364 -22901.364 287.36908 287.36908 60987.401 60987.401 -2256.8632 -2256.8632 Loop time of 25.5943 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.110 hours/ns, 39.071 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 | 24.991 | 24.991 | 24.991 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20084 | 0.20084 | 0.20084 | 0.0 | 0.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36132 | 0.36132 | 0.36132 | 0.0 | 1.41 Other | | 0.04124 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573818 ave 573818 max 573818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573818 Ave neighs/atom = 143.454 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22752.819 -22752.819 -22901.364 -22901.364 287.36908 287.36908 60987.401 60987.401 -2256.8632 -2256.8632 3000 -22739.472 -22739.472 -22903.191 -22903.191 316.72469 316.72469 60950.199 60950.199 -838.75115 -838.75115 Loop time of 26.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.315 ns/day, 7.240 hours/ns, 38.366 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.576 | 25.576 | 25.576 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34279 | 0.34279 | 0.34279 | 0.0 | 1.32 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572272 ave 572272 max 572272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572272 Ave neighs/atom = 143.068 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22739.472 -22739.472 -22903.191 -22903.191 316.72469 316.72469 60950.199 60950.199 -838.75115 -838.75115 4000 -22750.156 -22750.156 -22910.102 -22910.102 309.42625 309.42625 60899.264 60899.264 351.96258 351.96258 Loop time of 26.1176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.288 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17391 | 0.17391 | 0.17391 | 0.0 | 0.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32195 | 0.32195 | 0.32195 | 0.0 | 1.23 Other | | 0.0212 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572336 ave 572336 max 572336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572336 Ave neighs/atom = 143.084 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22750.156 -22750.156 -22910.102 -22910.102 309.42625 309.42625 60899.264 60899.264 351.96258 351.96258 5000 -22748.314 -22748.314 -22909.126 -22909.126 311.10056 311.10056 60880.837 60880.837 1174.4744 1174.4744 Loop time of 26.044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.234 hours/ns, 38.397 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.526 | 25.526 | 25.526 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36297 | 0.36297 | 0.36297 | 0.0 | 1.39 Other | | 0.04108 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572466 ave 572466 max 572466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572466 Ave neighs/atom = 143.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.846522559058, Press = 265.700909228295 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22748.314 -22748.314 -22909.126 -22909.126 311.10056 311.10056 60880.837 60880.837 1174.4744 1174.4744 6000 -22749.547 -22749.547 -22909.36 -22909.36 309.1685 309.1685 60918.495 60918.495 -450.63734 -450.63734 Loop time of 25.0371 on 1 procs for 1000 steps with 4000 atoms Performance: 3.451 ns/day, 6.955 hours/ns, 39.941 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 | 24.446 | 24.446 | 24.446 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.65 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38615 | 0.38615 | 0.38615 | 0.0 | 1.54 Other | | 0.04139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572940 ave 572940 max 572940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572940 Ave neighs/atom = 143.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.261069113516, Press = -23.100805150964 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22749.547 -22749.547 -22909.36 -22909.36 309.1685 309.1685 60918.495 60918.495 -450.63734 -450.63734 7000 -22743.892 -22743.892 -22908.958 -22908.958 319.33107 319.33107 60911.46 60911.46 -103.84853 -103.84853 Loop time of 25.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.458 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.87 | 24.87 | 24.87 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 0.41 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.30816 | 0.30816 | 0.30816 | 0.0 | 1.22 Other | | 0.0613 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572684 ave 572684 max 572684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572684 Ave neighs/atom = 143.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189560316206, Press = -29.7095311199829 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22743.892 -22743.892 -22908.958 -22908.958 319.33107 319.33107 60911.46 60911.46 -103.84853 -103.84853 8000 -22743.3 -22743.3 -22908.07 -22908.07 318.75999 318.75999 60859.822 60859.822 2154.0433 2154.0433 Loop time of 25.459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.279 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.016 | 25.016 | 25.016 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27492 | 0.27492 | 0.27492 | 0.0 | 1.08 Other | | 0.02119 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572232 ave 572232 max 572232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572232 Ave neighs/atom = 143.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.229593397647, Press = -11.0779240220152 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22743.3 -22743.3 -22908.07 -22908.07 318.75999 318.75999 60859.822 60859.822 2154.0433 2154.0433 9000 -22747.187 -22747.187 -22910.343 -22910.343 315.63718 315.63718 60855.233 60855.233 2097.6073 2097.6073 Loop time of 25.6728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.131 hours/ns, 38.952 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 | 25.132 | 25.132 | 25.132 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32594 | 0.32594 | 0.32594 | 0.0 | 1.27 Other | | 0.06129 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573146 ave 573146 max 573146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573146 Ave neighs/atom = 143.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986308759229, Press = -3.05447746416747 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22747.187 -22747.187 -22910.343 -22910.343 315.63718 315.63718 60855.233 60855.233 2097.6073 2097.6073 10000 -22743.975 -22743.975 -22911.301 -22911.301 323.70281 323.70281 650.261 60850.261 -1123.0409 -1123.0409 Loop time of 25.7818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.162 hours/ns, 38.787 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.18 | 25.18 | 25.18 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.52 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.40601 | 0.40601 | 0.40601 | 0.0 | 1.57 Other | | 0.06149 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570676 ave 570676 max 570676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570676 Ave neighs/atom = 142.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221336434379, Press = 4.03119899367406 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22789.721 -22789.721 -22930.154 -22930.154 271.67575 271.67575 60850.261 60850.261 -1123.0409 -1123.0409 11000 -22783.804 -22783.804 -22927.464 -22927.464 277.9201 277.9201 60825.08 60825.08 300.70384 300.70384 Loop time of 25.7989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.761 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.347 | 25.347 | 25.347 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073495 | 0.073495 | 0.073495 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33735 | 0.33735 | 0.33735 | 0.0 | 1.31 Other | | 0.04147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570628 ave 570628 max 570628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570628 Ave neighs/atom = 142.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307667441671, Press = -1.22500507045382 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22783.804 -22783.804 -22927.464 -22927.464 277.9201 277.9201 60825.08 60825.08 300.70384 300.70384 12000 -22792.265 -22792.265 -22932.321 -22932.321 270.9476 270.9476 60822.625 60822.625 -316.24403 -316.24403 Loop time of 26.0071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.451 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.495 | 25.495 | 25.495 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33782 | 0.33782 | 0.33782 | 0.0 | 1.30 Other | | 0.04129 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571148 ave 571148 max 571148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571148 Ave neighs/atom = 142.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374506432272, Press = -4.39195983472164 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22792.265 -22792.265 -22932.321 -22932.321 270.9476 270.9476 60822.625 60822.625 -316.24403 -316.24403 13000 -22788.758 -22788.758 -22932.98 -22932.98 279.00707 279.00707 60809.039 60809.039 383.10508 383.10508 Loop time of 24.7968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.328 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 | 24.273 | 24.273 | 24.273 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093392 | 0.093392 | 0.093392 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32909 | 0.32909 | 0.32909 | 0.0 | 1.33 Other | | 0.1016 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570756 ave 570756 max 570756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570756 Ave neighs/atom = 142.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227090720801, Press = -3.88538977955706 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22788.758 -22788.758 -22932.98 -22932.98 279.00707 279.00707 60809.039 60809.039 383.10508 383.10508 14000 -22790.856 -22790.856 -22932.966 -22932.966 274.92138 274.92138 60793.196 60793.196 897.30564 897.30564 Loop time of 24.039 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.599 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 | 23.58 | 23.58 | 23.58 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083242 | 0.083242 | 0.083242 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29481 | 0.29481 | 0.29481 | 0.0 | 1.23 Other | | 0.08139 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570604 ave 570604 max 570604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570604 Ave neighs/atom = 142.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206000295702, Press = -3.58563934500179 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metall Press v_P_metal 14000 -22739.877 -22739.877 -22906.239 -22906.239 321.83857 321.83857 60901.419 60901.419 792.89111 792.89111 15000 -22742.686 -22742.686 -22908.803 -22908.803 321.36386 321.36386 60906.992 60906.992 48.005571 48.005571 Loop time of 27.9253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.757 hours/ns, 35.810 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 | 27.429 | 27.429 | 27.429 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34093 | 0.34093 | 0.34093 | 0.0 | 1.22 Other | | 0.02109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572484 ave 572484 max 572484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572484 Ave neighs/atom = 143.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099680692643, Press = 1.49359649896403 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22742.686 -22742.686 -22908.803 -22908.803 321.36386 321.36386 60906.992 60906.992 48.005571 48.005571 16000 -22747.936 -22747.936 -22908.947 -22908.947 311.48719 311.48719 60946.398 60946.398 -1491.3426 -1491.3426 Loop time of 29.3989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.166 hours/ns, 34.015 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.99 | 28.99 | 28.99 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11468 | 0.11468 | 0.11468 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 0.93 Other | | 0.02074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572118 ave 572118 max 572118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572118 Ave neighs/atom = 143.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.054212106345, Press = -2.12290829469162 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22747.936 -22747.936 -22908.947 -22908.947 311.48719 311.48719 60946.398 60946.398 -1491.3426 -1491.3426 17000 -22747.933 -22747.933 -22909.077 -22909.077 311.74511 311.74511 60818.501 60818.501 3841.4667 3841.4667 Loop time of 29.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.564 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.196 | 29.196 | 29.196 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.41308 | 0.41308 | 0.41308 | 0.0 | 1.50 Other | | 0.02114 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570512 ave 570512 max 570512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570512 Ave neighs/atom = 142.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236197557153, Press = 2.19709297223501 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22786.39 -22786.39 -22929.71 -22929.71 277.26337 277.26337 60866.562 60866.562 -1686.3922 -1686.3922 18000 -22790.638 -22790.638 -22931.673 -22931.673 272.84175 272.84175 60829.065 60829.065 -364.62496 -364.62496 Loop time of 28.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.045 hours/ns, 34.530 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.301 | 28.301 | 28.301 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43505 | 0.43505 | 0.43505 | 0.0 | 1.50 Other | | 0.08151 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570370 ave 570370 max 570370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570370 Ave neighs/atom = 142.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362247737684, Press = 1.07441108001728 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22790.638 -22790.638 -22931.673 -22931.673 272.84175 272.84175 60829.065 60829.065 -364.62496 -364.62496 19000 -22789.723 -22789.723 -22929.037 -22929.037 269.5139 269.5139 60843.599 60843.599 -695.45467 -695.45467 Loop time of 25.671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.131 hours/ns, 38.954 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.191 | 25.191 | 25.191 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3336 | 0.3336 | 0.3336 | 0.0 | 1.30 Other | | 0.03406 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571066 ave 571066 max 571066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571066 Ave neighs/atom = 142.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356907653051, Press = 0.598285225894971 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22789.723 -22789.723 -22929.037 -22929.037 269.5139 269.5139 60843.599 60843.599 -695.45467 -695.45467 20000 -22792.735 -22792.735 -22932.818 -22932.818 270.99929 270.99929 60760.536 60760.536 2085.3085 2085.3085 Loop time of 25.7554 on 1 procs for 1000 steps with 4000 atoms Performance: 3.355 ns/day, 7.154 hours/ns, 38.827 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 | 25.317 | 25.317 | 25.317 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28335 | 0.28335 | 0.28335 | 0.0 | 1.10 Other | | 0.0411 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570872 ave 570872 max 570872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570872 Ave neighs/atom = 142.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232819489808, Press = 0.823057864464333 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22792.735 -22792.735 -22932.818 -22932.818 270.99929 270.99929 60760.536 60760.536 2085.3085 2085.3085 21000 -22785.075 -22785.075 -22929.466 -22929.466 279.33496 279.33496 60779.035 60779.035 2009.0995 2009.0995 Loop time of 27.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.680 hours/ns, 36.168 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 | 27.141 | 27.141 | 27.141 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11283 | 0.11283 | 0.11283 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31318 | 0.31318 | 0.31318 | 0.0 | 1.13 Other | | 0.08133 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570962 ave 570962 max 570962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570962 Ave neighs/atom = 142.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218066870182, Press = 0.213550710348403 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22785.075 -22785.075 -22929.466 -22929.466 279.33496 279.33496 60779.035 60779.035 2009.0995 2009.0995 22000 -22784.734 -22784.734 -22928.677 -22928.677 278.46657 278.46657 60818.355 60818.355 511.16983 511.16983 Loop time of 24.8863 on 1 procs for 1000 steps with 4000 atoms Performance: 3.472 ns/day, 6.913 hours/ns, 40.183 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threk timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.118 | 27.118 | 27.118 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3903 | 0.3903 | 0.3903 | 0.0 | 1.41 Other | | 0.05129 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571702 ave 571702 max 571702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571702 Ave neighs/atom = 142.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43332633098, Press = 0.437719129495146 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22768.359 -22768.359 -22919.874 -22919.874 293.11508 293.11508 60823.617 60823.617 1640.6192 1640.6192 23000 -22768.072 -22768.072 -22915.757 -22915.757 285.70738 285.70738 60919.435 60919.435 -1629.7615 -1629.7615 Loop time of 26.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.304 ns/day, 7.264 hours/ns, 38.243 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.622 | 25.622 | 25.622 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 1.35 Other | | 0.04131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572092 ave 572092 max 572092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572092 Ave neighs/atom = 143.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408231299363, Press = 3.02501990464444 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22768.072 -22768.072 -22915.757 -22915.757 285.70738 285.70738 60919.435 60919.435 -1629.7615 -1629.7615 24000 -22765.513 -22765.513 -22919.791 -22919.791 298.46278 298.46278 60841.174 60841.174 949.45171 949.45171 Loop time of 26.3608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.278 ns/day, 7.322 hours/ns, 37.935 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 | 25.895 | 25.895 | 25.895 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082372 | 0.082372 | 0.082372 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32201 | 0.32201 | 0.32201 | 0.0 | 1.22 Other | | 0.06117 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571714 ave 571714 max 571714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571714 Ave neighs/atom = 142.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406222608273, Press = 1.62503563916301 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22765.513 -22765.513 -22919.791 -22919.791 298.46278 298.46278 60841.174 60841.174 949.45171 949.45171 25000 -22765.965 -22765.965 -22918.542 -22918.542 295.17195 295.17195 60862.691 60862.691 406.45688 406.45688 Loop time of 25.3043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.029 hours/ns, 39.519 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 | 24.844 | 24.844 | 24.844 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32595 | 0.32595 | 0.32595 | 0.0 | 1.29 Other | | 0.02129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571578 ave 571578 max 571578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571578 Ave neighs/atom = 142.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418774464125, Press = 1.48837100547281 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22765.965 -22765.965 -22918.542 -22918.542 295.17195 295.17195 60862.691 60862.691 406.45688 406.45688 26000 -22770.569 -22770.569 -22920.932 -22920.932 290.88878 290.88878 60851.403 60851.403 393.26987 393.26987 Loop time of 29.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.960 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.871 | 28.871 | 28.871 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36193 | 0.36193 | 0.36193 | 0.0 | 1.23 Other | | 0.101 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571742 ave 571742 max 571742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571742 Ave neighs/atom = 142.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382577845591, Press = -0.107303333726729 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22770.569 -22770.569 -22920.932 -22920.932 290.88878 290.88878 60851.403 60851.403 393.26987 393.26987 27000 -22765.174 -22765.174 -22919.367 -22919.367 298.29716 298.29716 60910.312 60910.312 -1680.5349 -1680.5349 Loop time of 29.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.194 hours/ns, 33.902 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.862 | 28.862 | 28.862 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.44117 | 0.44117 | 0.44117 | 0.0 | 1.50 Other | | 0.04112 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571542 ave 571542 max 571542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571542 Ave neighs/atom = 142.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384136847751, Press = 2.03357131394963 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22765.174 -22765.174 -22919.367 -22919.367 298.29716 298.29716 60910.312 60910.312 -1680.5349 -1680.5349 28000 -22769.555 -22769.555 -22921.274 -22921.274 293.51083 293.51083 60841.514 60841.514 794.98819 794.98819 Loop time of 31.0803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.633 hours/ns, 32.175 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42082 | 0.42082 | 0.42082 | 0.0 | 1.35 Other | | 0.04097 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571598 ave 571598 max 571598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571598 Ave neighs/atom = 142.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362041052507, Press = 1.78986270915289 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22769.555 -22769.555 -22921.274 -22921.274 293.51083 293.51083 60841.514 60841.514 794.98819 794.98819 29000 -22761.56 -22761.56 -22915.691 -22915.691 298.17681 298.17681 60946.723 60946.723 -2905.6462 -2905.6462 Loop time of 28.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.630 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.462 | 28.462 | 28.462 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09227 | 0.09227 | 0.09227 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30119 | 0.30119 | 0.30119 | 0.0 | 1.04 Other | | 0.02095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571870 ave 571870 max 571870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571870 Ave neighs/atom = 142.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396054049431, Press = -1.04667584559625 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22761.56 -22761.56 -22915.691 -22915.691 298.17681 298.17681 60946.723 60946.723 -2905.6462 -2905.6462 30000 -22766.232 -22766.232 -22918.337 -22918.337 294.25816 294.25816 60873.633 60873.633 -193.31398 -193.31398 Loop time of 30.0283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.302 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 29.402 | 29.402 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20256 | 0.20256 | 0.20256 | 0.0 | 0.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36238 | 0.36238 | 0.36238 | 0.0 | 1.21 Other | | 0.0613 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571078 ave 571078 max 571078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571078 Ave neighs/atom = 142.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437608636301, Press = 2.28579274851862 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22766.232 -22766.232 -22918.337 -22918.337 294.25816 294.25816 60873.633 60873.633 -193.31398 -193.31398 31000 -22767.219 -22767.219 -22919.558 -22919.558 294.71044 294.71044 60818.82 60818.82 1928.2858 1928.2858 Loop time of 28.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.629 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 | 28.225 | 28.225 | 28.225 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071309 | 0.071309 | 0.071309 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52004 | 0.52004 | 0.52004 | 0.0 | 1.80 Other | | 0.06095 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571830 ave 571830 max 571830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571830 Ave neighs/atom = 142.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420721594154, Press = 1.37454974488323 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22767.219 -22767.219 -22919.558 -22919.558 294.71044 294.71044 60818.82 60818.82 1928.2858 1928.2858 32000 -22768.02 -22768.02 -22919.171 -22919.171 292.41259 292.41259 60881.434 60881.434 -499.47029 -499.47029 Loop time of 27.7231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.701 hours/ns, 36.071 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.111 | 27.111 | 27.111 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15268 | 0.15268 | 0.15268 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.438 | 0.438 | 0.438 | 0.0 | 1.58 Other | | 0.02096 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572022 ave 572022 max 572022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572022 Ave neighs/atom = 143.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463341843071, Press = 0.453385918439107 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22768.02 -22768.02 -22919.171 -22919.171 292.41259 292.41259 60881.434 60881.434 -499.47029 -499.47029 33000 -22769.917 -22769.917 -22919.586 -22919.586 289.54528 289.54528 60897.096 60897.096 -1490.0123 -1490.0123 Loop time of 26.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.475 hours/ns, 37.163 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 | 26.325 | 26.325 | 26.325 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36002 | 0.36002 | 0.36002 | 0.0 | 1.34 Other | | 0.07098 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571636 ave 571636 max 571636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571636 Ave neighs/atom = 142.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425469869684, Press = 1.26635318267761 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22769.917 -22769.917 -22919.586 -22919.586 289.54528 289.54528 60897.096 60897.096 -1490.0123 -1490.0123 34000 -22765.769 -22765.769 -22917.624 -22917.624 293.77467 293.77467 60831.042 60831.042 1719.1267 1719.1267 Loop time of 26.4214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.339 hours/ns, 37.848 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 | 25.889 | 25.889 | 25.889 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091784 | 0.091784 | 0.091784 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39991 | 0.39991 | 0.39991 | 0.0 | 1.51 Other | | 0.04098 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571264 ave 571264 max 571264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571264 Ave neighs/atom = 142.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458211811128, Press = 2.59962887545785 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22765.769 -22765.769 -22917.624 -22917.624 293.77467 293.77467 60831.042 60831.042 1719.1267 1719.1267 35000 -22772.608 -22772.608 -22921.178 -22921.178 287.42014 287.42014 60848.036 60848.036 458.60896 458.60896 Loop time of 28.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.779 hours/ns, 35.709 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.471 | 27.471 | 27.471 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38081 | 0.38081 | 0.38081 | 0.0 | 1.36 Other | | 0.04086 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571842 ave 571842 max 571842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571842 Ave neighs/atom = 142.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404497241521, Press = 0.452076975261679 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22772.608 -22772.608 -22921.178 -22921.178 287.42014 287.42014 60848.036 60848.036 458.60896 458.60896 36000 -22765.074 -22765.074 -22918.71 -22918.71 297.21983 297.21983 60905.021 60905.021 -1588.7509 -1588.7509 Loop time of 27.0829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.523 hours/ns, 36.924 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 | 26.532 | 26.532 | 26.532 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38423 | 0.38423 | 0.38423 | 0.0 | 1.42 Other | | 0.02125 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571404 ave 571404 max 571404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571404 Ave neighs/atom = 142.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345637934544, Press 32.645528740416, Press = -2.111147173115 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22722.406 -22722.406 -22896.616 -22896.616 337.02215 337.02215 60942.219 60942.219 565.93367 565.93367 37000 -22723.043 -22723.043 -22892.031 -22892.031 326.91799 326.91799 60944.488 60944.488 1125.2726 1125.2726 Loop time of 28.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.553 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 | 27.694 | 27.694 | 27.694 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071941 | 0.071941 | 0.071941 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34046 | 0.34046 | 0.34046 | 0.0 | 1.21 Other | | 0.02066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573044 ave 573044 max 573044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573044 Ave neighs/atom = 143.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676542398778, Press = -2.5856086867951 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22723.043 -22723.043 -22892.031 -22892.031 326.91799 326.91799 60944.488 60944.488 1125.2726 1125.2726 38000 -22725.356 -22725.356 -22895.786 -22895.786 329.70922 329.70922 60906.195 60906.195 1941.5275 1941.5275 Loop time of 27.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.114 ns/day, 7.708 hours/ns, 36.037 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.194 | 27.194 | 27.194 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14259 | 0.14259 | 0.14259 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35223 | 0.35223 | 0.35223 | 0.0 | 1.27 Other | | 0.06082 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573506 ave 573506 max 573506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573506 Ave neighs/atom = 143.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755176207558, Press = -0.914731661893467 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22725.356 -22725.356 -22895.786 -22895.786 329.70922 329.70922 60906.195 60906.195 1941.5275 1941.5275 39000 -22721.598 -22721.598 -22897.964 -22897.964 341.19185 341.19185 60903.651 60903.651 2093.6015 2093.6015 Loop time of 24.803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.318 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 | 24.391 | 24.391 | 24.391 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 1.13 Other | | 0.02062 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573080 ave 573080 max 573080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573080 Ave neighs/atom = 143.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79655038965, Press = -1.82343664753947 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22721.598 -22721.598 -22897.964 -22897.964 341.19185 341.19185 60903.651 60903.651 2093.6015 2093.6015 40000 -22723.902 -22723.902 -22896.363 -22896.363 333.63692 333.63692 60955.409 60955.409 160.80902 160.80902 Loop time of 23.8262 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.618 hours/ns, 41.971 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.331 | 23.331 | 23.331 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30099 | 0.30099 | 0.30099 | 0.0 | 1.26 Other | | 0.0811 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573186 ave 573186 max 573186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573186 Ave neighs/atom = 143.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841503077035, Press = -2.53554413423537 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22723.902 -22723.902 -22896.363 -22896.363 333.63692 333.63692 60955.409 60955.409 160.80902 160.80902 41000 -22721.341 -22721.341 -22893.954 -22893.954 333.93153 333.93153 60906.721 60906.721 2578.0486 2578.0486 Loop time of 23.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.582 hours/ns, 42.205 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.22 | 23.22 | 23.22 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092341 | 0.092341 | 0.092341 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.35 Other | | 0.06085 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573098 ave 573098 max 573098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573098 Ave neighs/atom = 143.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838142611359, Press = -1.20761972052457 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22721.341 -22721.341 -22893.954 -22893.954 333.93153 333.93153 60906.721 60906.721 2578.0486 2578.0486 42000 -22726.442 -22726.442 -22896.574 -22896.574 329.13351 329.13351 60941.947 60941.947 784.27798 784.27798 Loop time of 23.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.328 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.151 | 23.151 | 23.151 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072264 | 0.072264 | 0.072264 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30081 | 0.30081 | 0.30081 | 0.0 | 1.27 Other | | 0.1011 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574006 ave 574006 max 574006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574006 Ave neighs/atom = 143.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862077926208, Press = -1.01210620875316 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22726.442 -22726.442 -22896.574 -22896.574 329.13351 329.13351 60941.947 60941.947 784.27798 784.27798 43000 -22728.553 -22728.553 -22896.394 -22896.394 324.7 324.7 60942.636 60942.636 664.44284 664.44284 Loop time of 23.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.612 ns/day, 6.645 hours/ns, 41.803 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 | 23.335 | 23.335 | 23.335 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42079 | 0.42079 | 0.42079 | 0.0 | 1.76 Other | | 0.04101 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573244 ave 573244 max 573244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573244 Ave neighs/atom = 143.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870571996935, Press = -1.34694505115004 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22728.553 -22728.553 -22896.394 -22896.394 324.7 324.7 60942.636 60942.636 664.44284 664.44284 44000 -22718.071 -22718.071 -22891.379 -22891.379 335.27641 335.27641 60953.986 60953.986 1104.532 1104.532 Loop time of 27.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.545 hours/ns, 36.818 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 | 26.688 | 26.688 | 26.688 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.41 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3204 | 0.3204 | 0.3204 | 0.0 | 1.18 Other | | 0.0405 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572906 ave 572906 max 572906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572906 Ave neighs/atom = 143.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89427379482, Press = -1.57152910531979 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22718.071 -22718.071 -22891.379 -22891.379 335.27641 335.27641 60953.986 60953.986 1104.532 1104.532 45000 -22726.494 -22726.494 -22899.638 -22899.638 334.95788 334.95788 60905.541 60905.541 1719.1225 1719.1225 Loop time of 26.5064 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.363 hours/ns, 37.727 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36126 | 0.36126 | 0.36126 | 0.0 | 1.36 Other | | 0.02063 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573732 ave 573732 max 573732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573732 Ave neighs/atom = 143.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926956592487, Press = -2.09899752518222 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22726.494 -22726.494 -22899.638 -22899.638 334.95788 334.95788 60905.541 60905.541 1719.1225 1719.1225 46000 -22720.096 -22720.096 -22896.461 -22896.461 341.18887 341.18887 60965.387 60965.387 -151.82117 -151.82117 Loop time of 27.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.434 | 27.434 | 27.434 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09202 | 0.09202 | 0.09202 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45024 | 0.45024 | 0.45024 | 0.0 | 1.61 Other | | 0.02054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573228 ave 573228 max 573228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573228 Ave neighs/atom = 143.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.96604703715, Press = -2.4266400759501 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22720.096 -22720.096 -22896.461 -22896.461 341.18887 341.18887 60965.387 60965.387 -151.82117 -151.82117 47000 -22723.781 -22723.781 -22897.311 -22897.311 335.70533 335.70533 60977.621 60977.621 -1106.8405 -1106.8405 Loop time of 26.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.400 hours/ns, 37.536 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.111 | 26.111 | 26.111 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091235 | 0.091235 | 0.091235 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37875 | 0.37875 | 0.37875 | 0.0 | 1.42 Other | | 0.06031 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572892 ave 572892 max 572892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572892 Ave neighs/atom = 143.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954463882189, Press = -1.05041030568688 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22723.781 -22723.781 -22897.311 -22897.311 335.70533 335.70533 60977.621 60977.621 -1106.8405 -1106.8405 48000 -22726.467 -22726.467 -22899.843 -22899.843 335.40728 335.40728 60998.154 60998.154 -2146.4278 -2146.4278 Loop time of 25.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.089 hours/ns, 39.184 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 | 25.099 | 25.099 | 25.099 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22972 | 0.22972 | 0.22972 | 0.0 | 0.90 Other | | 0.04054 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572418 ave 572418 max 572418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572418 Ave neighs/atom = 143.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977487308809, Press = -1.52174146418242 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22726.467 -22726.467 -22899.843 -22899.843 335.40728 335.40728 60998.154 60998.154 -2146.4278 -2146.4278 49000 -22721.862 -22721.862 -22895.156 -22895.156 335.24874 335.24874 60979.794 60979.794 -696.24533 -696.24533 Loop time of 27.093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.526 hours/ns, 36.910 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 | 26.581 | 26.581 | 26.581 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091216 | 0.091216 | 0.091216 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35982 | 0.35982 | 0.35982 | 0.0 | 1.33 Other | | 0.06047 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572482 ave 572482 max 572482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572482 Ave neighs/atom = 143.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004709623001, Press = -1.38344794463863 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22721.862 -22721.862 -22895.156 -22895.156 335.24874 335.24874 60979.794 60979.794 -696.24533 -696.24533 50000 -22726.058 -22726.058 -22899.683 -22899.683 335.88937 335.88937 60926.771 60926.771 849.14049 849.14049 Loop time of 27.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.089 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 | 27.247 | 27.247 | 27.247 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 0.97 Other | | 0.06054 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573000 ave 573000 max 573000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573000 Ave neighs/atom = 143.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005852114911, Press = -0.941494984023908 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22726.058 -22726.058 -22899.683 -22899.683 335.88937 335.88937 60926.771 60926.771 849.14049 849.14049 51000 -22721.128 -22721.128 -22894.584 -22894.584 335.56175 335.56175 60973.658 60973.658 -48.990921 -48.990921 Loop time of 25.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 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 | 25.174 | 25.174 | 25.174 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51552 | 0.51552 | 0.51552 | 0.0 | 1.99 Other | | 0.08063 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573014 ave 573014 max 573014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573014 Ave neighs/atom = 143.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992429334344, Press = -0.981910118020063 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22721.128 -22721.128 -22894.584 -22894.584 335.56175 335.56175 60973.658 60973.658 -48.990921 -48.990921 52000 -22722.067 -22722.067 -22897.768 -22897.768 339.90483 339.90483 60953.219 60953.219 143.3338 143.3338 Loop time of 25.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.111 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.118 | 25.118 | 25.118 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071352 | 0.071352 | 0.071352 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35877 | 0.35877 | 0.35877 | 0.0 | 1.40 Other | | 0.02059 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573280 ave 573280 max 573280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573280 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.034012698004, Press = -0.72572845655217 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22722.067 -22722.067 -22897.768 -22897.768 339.90483 339.90483 60953.219 60953.219 143.3338 143.3338 53000 -22728.586 -22728.586 -22898.828 -22898.828 329.34421 329.34421 60941.322 60941.322 248.0689 248.0689 Loop time of 25.742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.151 hours/ns, 38.847 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 | 25.061 | 25.061 | 25.061 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19152 | 0.19152 | 0.19152 | 0.0 | 0.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42845 | 0.42845 | 0.42845 | 0.0 | 1.66 Other | | 0.06071 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573266 ave 573266 max 573266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573266 Ave neighs/atom = 143.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041201772359, Press = -1.24437979289033 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22728.586 -22728.586 -22898.828 -22898.828 329.34421 329.34421 60941.322 60941.322 248.0689 248.0689 54000 -22729.226 -22729.226 -22895.408 -22895.408 321.49058 321.49058 60972.87 60972.87 -383.15906 -383.15906 Loop time of 26.3157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.310 hours/ns, 38.000 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 | 25.791 | 25.791 | 25.791 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 1.29 Other | | 0.04074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572848 ave 572848 max 572848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572848 Ave neighs/atom = 143.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041424573512, Press = -1.21155371279327 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22729.226 -22729.226 -22895.408 -22895.408 321.49058 321.49058 60972.87 60972.87 -383.15906 -383.15906 55000 -22725.278 -22725.278 -22899.747 -22899.747 337.52154 337.52154 60977.313 60977.313 -1215.9087 -1215.9087 Loop time of 26.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.309 hours/ns, 38.003 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 | 25.771 | 25.771 | 25.771 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081155 | 0.081155 | 0.081155 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42037 | 0.42037 | 0.42037 | 0.0 | 1.60 Other | | 0.04064 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573280 ave 573280 max 573280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573280 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.008529758253, Press = -1.03175608974461 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22725.278 -22725.278 -22899.747 -22899.747 337.52154 337.52154 60977.313 60977.313 -1215.9087 -1215.9087 56000 -22721.795 -22721.795 -22895.193 -22895.193 335.4494 335.4494 60993.849 60993.849 -1229.2539 -1229.2539 Loop time of 25.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.542 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 | 25.352 | 25.352 | 25.352 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38083 | 0.38083 | 0.38083 | 0.0 | 1.47 Other | | 0.08068 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572594 ave 572594 max 572594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572594 Ave neighs/atom = 143.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987155421444, Press = -1.48967148394936 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22721.795 -22721.795 -22895.193 -22895.193 335.4494 335.4494 60993.849 60993.849 -1229.2539 -1229.2539 57000 -22729.4 -22729.4 -22897.145 -22897.145 324.51456 324.51456 60934.6 60934.6 907.69984 907.69984 Loop time of 25.6664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.130 hours/ns, 38.961 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.203 | 25.203 | 25.203 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32147 | 0.32147 | 0.32147 | 0.0 | 1.25 Other | | 0.04041 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572948 ave 572948 max 572948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572948 Ave neighs/atom = 143.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985347316297, Press = -1.19503859015136 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22729.4 -22729.4 -22897.145 -22897.145 324.51456 324.51456 60934.6 60934.6 907.69984 907.69984 58000 -22723.099 -22723.099 -22894.969 -22894.969 332.49317 332.49317 60941.964 60941.964 901.60934 901.60934 Loop time of 24.8312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.479 ns/day, 6.898 hours/ns, 40.272 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 | 24.398 | 24.398 | 24.398 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 1.17 Other | | 0.02045 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573322 ave 573322 max 573322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573322 Ave neighs/atom = 143.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966656379294, Press = -0.964585622015477 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22723.099 -22723.099 -22894.969 -22894.969 332.49317 332.49317 60941.964 60941.964 901.60934 901.60934 59000 -22727.019 -22727.019 -22898.254 -22898.254 331.26666 331.26666 60971.592 60971.592 -968.55631 -968.55631 Loop time of 26.233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.287 hours/ns, 38.120 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.771 | 25.771 | 25.771 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091442 | 0.091442 | 0.091442 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 1.18 Other | | 0.0608 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573282 ave 573282 max 573282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573282 Ave neighs/atom = 143.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971908443955, Press = -0.865471759098912 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22727.019 -22727.019 -22898.254 -22898.254 331.26666 331.26666 60971.592 60971.592 -968.55631 -968.55631 60000 -22724.141 -22724.141 -22897.943 -22897.943 336.23194 336.23194 60953.672 60953.672 -283.21137 -283.21137 Loop time of 24.025 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.674 hours/ns, 41.623 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41115 | 0.41115 | 0.41115 | 0.0 | 1.71 Other | | 0.04103 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572448 ave 572448 max 572448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572448 Ave neighs/atom = 143.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969735871888, Press = -1.10396040475998 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22724.141 -22724.141 -22897.943 -22897.943 336.23194 336.23194 60953.672 60953.672 -283.21137 -283.21137 61000 -22728.62 -22728.62 -22896.7 -22896.7 325.16347 325.16347 60973.869 60973.869 -790.30892 -790.30892 Loop time of 25.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.046 hours/ns, 39.423 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.881 | 24.881 | 24.881 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 1.35 Other | | 0.02072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572594 ave 572594 max 572594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572594 Ave neighs/atom = 143.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945004042366, Press = -1.34010654239844 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22728.62 -22728.62 -22896.7 -22896.7 325.16347 325.16347 60973.869 60973.869 -790.30892 -790.30892 62000 -22722.733 -22722.733 -22895.403 -22895.403 334.0426 334.0426 60982.109 60982.109 -835.50058 -835.50058 Loop time of 25.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.410 ns/day, 7.039 hours/ns, 39.464 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.986 | 24.986 | 24.986 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071927 | 0.071927 | 0.071927 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26073 | 0.26073 | 0.26073 | 0.0 | 1.03 Other | | 0.02065 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572736 ave 572736 max 572736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572736 Ave neighs/atom = 143.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932837150153, Press = -1.63487721030642 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22722.733 -22722.733 -22895.403 -22895.403 334.0426 334.0426 60982.109 60982.109 -835.50058 -835.50058 63000 -22721.181 -22721.181 -22893.779 -22893.779 333.90173 333.90173 61029.597 61029.597 -2657.6769 -2657.6769 Loop time of 25.0644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.897 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 | 24.54 | 24.54 | 24.54 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37199 | 0.37199 | 0.37199 | 0.0 | 1.48 Other | | 0.04068 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573052 ave 573052 max 573052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573052 Ave neighs/atom = 143.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925251426199, Press = -1.47021308657838 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22721.181 -22721.181 -22893.779 -22893.779 333.90173 333.90173 61029.597 61029.597 -2657.6769 -2657.6769 64000 -22724.596 -22724.596 -22897.326 -22897.326 334.15763 334.15763 60973.485 60973.485 -766.125 -766.125 Loop time of 24.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.044 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.538 | 24.538 | 24.538 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34095 | 0.34095 | 0.34095 | 0.0 | 1.37 Other | | 0.04062 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572552 ave 572552 max 572552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572552 Ave neighs/atom = 143.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935180348306, Press = -0.750288512842247 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22724.596 -22724.596 -22897.326 -22897.326 334.15763 334.15763 60973.485 60973.485 -766.125 -766.125 65000 -22716.815 -22716.815 -22892.748 -22892.748 340.35373 340.35373 60997.595 60997.595 -1054.7402 -1054.7402 Loop time of 23.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.547 hours/ns, 42.431 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.093 | 23.093 | 23.093 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32165 | 0.32165 | 0.32165 | 0.0 | 1.36 Other | | 0.02086 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572836 ave 572836 max 572836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572836 Ave neighs/atom = 143.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975947811276, Press = -1.30795264016531 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22716.815 -22716.815 -22892.748 -22892.748 340.35373 340.35373 60997.595 60997.595 -1054.7402 -1054.7402 66000 -22726.383 -22726.383 -22896.953 -22896.953 329.97799 329.97799 60997.937 60997.937 -1466.0681 -1466.0681 Loop time of 23.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.370 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 | 23.148 | 23.148 | 23.148 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34099 | 0.34099 | 0.34099 | 0.0 | 1.44 Other | | 0.04055 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573270 ave 573270 max 573270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573270 Ave neighs/atom = 143.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005345458824, Press = -1.44184709775175 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22726.383 -22726.383 -22896.953 -22896.953 329.97799 329.97799 60997.937 60997.937 -1466.0681 -1466.0681 67000 -22724.701 -22724.701 -22895.638 -22895.638 330.68889 330.68889 60962.343 60962.343 183.69941 183.69941 Loop time of 23.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.535 hours/ns, 42.504 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 | 23.133 | 23.133 | 23.133 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091823 | 0.091823 | 0.091823 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 1.03 Other | | 0.06071 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572840 ave 572840 max 572840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572840 Ave neighs/atom = 143.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011689434041, Press = -1.18600117203115 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22724.701 -22724.701 -22895.638 -22895.638 330.68889 330.68889 60962.343 60962.343 183.69941 183.69941 68000 -22721.264 -22721.264 -22894.327 -22894.327 334.80166 334.80166 60962.585 60962.585 229.17466 229.17466 Loop time of 23.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.771 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 | 22.906 | 22.906 | 22.906 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32126 | 0.32126 | 0.32126 | 0.0 | 1.37 Other | | 0.0407 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573420 ave 573420 max 573420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573420 Ave neighs/atom = 143.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021197220817, Press = -0.383726431474724 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22721.264 -22721.264 -22894.327 -22894.327 334.80166 334.80166 60962.585 60962.585 229.17466 229.17466 69000 -22727.067 -22727.067 -22900.031 -22900.031 334.61114 334.61114 60993.838 60993.838 -1765.8397 -1765.8397 Loop time of 23.6312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.564 hours/ns, 42.317 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.297 | 23.297 | 23.297 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 0.85 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573360 ave 573360 max 573360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573360 Ave neighs/atom = 143.34 Neighbor list builds = 0 Dangerous builds = 0 60958.5280824262 LAMMPS calculation completed