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 = 0.000483036 secs Initial system volume: 60240.0308381353 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 -22928.455 -22928.455 -23079.988 -23079.988 293.15 293.15 60240.031 60240.031 2687.0385 2687.0385 1000 -22752.591 -22752.591 -22909.443 -22909.443 303.44144 303.44144 60960.981 60960.981 -2225.4853 -2225.4853 Loop time of 23.307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.906 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.682 | 22.682 | 22.682 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46415 | 0.46415 | 0.46415 | 0.0 | 1.99 Other | | 0.05617 | | | 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: 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 -22752.591 -22752.591 -22909.443 -22909.443 303.44144 303.44144 60960.981 60960.981 -2225.4853 -2225.4853 2000 -22773.888 -22773.888 -22913.067 -22913.067 269.25164 269.25164 60941.598 60941.598 -2323.0752 -2323.0752 Loop time of 24.217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.568 ns/day, 6.727 hours/ns, 41.293 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 | 23.718 | 23.718 | 23.718 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3245 | 0.3245 | 0.3245 | 0.0 | 1.34 Other | | 0.06116 | | | 0.25 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: 572252 ave 572252 max 572252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572252 Ave neighs/atom = 143.063 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 -22773.888 -22773.888 -22913.067 -22913.067 269.25164 269.25164 60941.598 60941.598 -2323.0752 -2323.0752 3000 -22761.647 -22761.647 -22915.708 -22915.708 298.04021 298.04021 60897.013 60897.013 -640.3955 -640.3955 Loop time of 22.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.960 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.331 | 22.331 | 22.331 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094011 | 0.094011 | 0.094011 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28157 | 0.28157 | 0.28157 | 0.0 | 1.24 Other | | 0.04124 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571466 ave 571466 max 571466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571466 Ave neighs/atom = 142.867 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 -22761.647 -22761.647 -22915.708 -22915.708 298.04021 298.04021 60897.013 60897.013 -640.3955 -640.3955 4000 -22771.779 -22771.779 -22921.081 -22921.081 288.83433 288.83433 60823.903 60823.903 1643.8786 1643.8786 Loop time of 21.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.010 hours/ns, 46.223 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07366 | 0.07366 | 0.07366 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 1.48 Other | | 0.04083 | | | 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: 571698 ave 571698 max 571698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571698 Ave neighs/atom = 142.924 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 -22771.779 -22771.779 -22921.081 -22921.081 288.83433 288.83433 60823.903 60823.903 1643.8786 1643.8786 5000 -22770.016 -22770.016 -22917.12 -22917.12 284.5817 284.5817 60915.627 60915.627 -1796.3079 -1796.3079 Loop time of 21.8819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing b breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28194 | 0.28194 | 0.28194 | 0.0 | 1.40 Other | | 0.06135 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569612 ave 569612 max 569612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569612 Ave neighs/atom = 142.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.569518853471, Press = -70.7164142972662 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 -22811.919 -22811.919 -22940.202 -22940.202 248.1727 248.1727 60786.214 60786.214 -181.74281 -181.74281 6000 -22811.084 -22811.084 -22942.007 -22942.007 253.27819 253.27819 60772.298 60772.298 62.040329 62.040329 Loop time of 23.5973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.555 hours/ns, 42.378 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.057 | 23.057 | 23.057 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38511 | 0.38511 | 0.38511 | 0.0 | 1.63 Other | | 0.0514 | | | 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: 570408 ave 570408 max 570408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570408 Ave neighs/atom = 142.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048539081296, Press = -22.4570969050639 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 -22811.084 -22811.084 -22942.007 -22942.007 253.27819 253.27819 60772.298 60772.298 62.040329 62.040329 7000 -22813.09 -22813.09 -22941.484 -22941.484 248.38626 248.38626 60738.542 60738.542 1800.03 1800.03 Loop time of 25.3145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.503 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.811 | 24.811 | 24.811 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33797 | 0.33797 | 0.33797 | 0.0 | 1.34 Other | | 0.02152 | | | 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: 570204 ave 570204 max 570204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570204 Ave neighs/atom = 142.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.263779641859, Press = -3.07115859992371 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 -22813.09 -22813.09 -22941.484 -22941.484 248.38626 248.38626 60738.542 60738.542 1800.03 1800.03 8000 -22808.336 -22808.336 -22942.166 -22942.166 258.90373 258.90373 60767.055 60767.055 441.1709 441.1709 Loop time of 24.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.087 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.463 | 24.463 | 24.463 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094028 | 0.094028 | 0.094028 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3675 | 0.3675 | 0.3675 | 0.0 | 1.47 Other | | 0.02143 | | | 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: 570994 ave 570994 max 570994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570994 Ave neighs/atom = 142.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271228074844, Press = 12.2109637584758 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 -22808.336 -22808.336 -22942.166 -22942.166 258.90373 258.90373 60767.055 60767.055 441.1709 441.1709 9000 -22817.804 -22817.804 -22944.143 -22944.143 244.41188 244.41188 60811.32 60811.32 -1804.004 -1804.004 Loop time of 25.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.368 ns/day, 7.125 hours/ns, 38.986 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.196 | 25.196 | 25.196 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28497 | 0.28497 | 0.28497 | 0.0 | 1.11 Other | | 0.06138 | | | 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: 570018 ave 570018 max 570018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570018 Ave neighs/atom = 142.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952075116037, Press = -3.75000653395238 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 -22817.804 -22817.804 -22944.143 -22944.143 244.41188 244.41188 60811.32 60811.32 -1804.004 -1804.004 10000 -22808.955 -22808.955 -22937.232 -22937.232 248.16056 248.16056 60790.531 60790.531 146.53162 146.53162 Loop time of 25.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 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 | 24.887 | 24.887 | 24.887 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053918 | 0.053918 | 0.053918 | 0.0 | 0.21 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.36624 | 0.36624 | 0.36624 | 0.0 | 1.44 Other | | 0.04138 | | | 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: 569578 ave 569578 max 569578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569578 Ave neighs/atom = 142.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020251855698, Press = -1.7551718324979 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 -22808.955 -22808.955 -22937.232 -22937.232 248.16056 248.16056 60790.531 60790.531 146.53162 146.53162 11000 -22813.206 -22813.206 -22945.309 -22945.309 255.56394 255.56394 60769.223 60769.223 -212.47479 -212.47479 Loop time of 26.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.313 hours/ns, 37.982 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 | 25.773 | 25.773 | 25.773 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39871 | 0.39871 | 0.39871 | 0.0 | 1.51 Other | | 0.04178 | | | 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: 570494 ave 570494 max 570494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570494 Ave neighs/atom = 142.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.075161849493, Press = 2.41513841789345 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 -22813.206 -22813.206 -22945.309 -22945.309 255.56394 255.56394 60769.223 60769.223 -212.47479 -212.47479 12000 -22811.551 -22811.551 -22942.165 -22942.165 252.68194 252.68194 60807.775 60807.775 -1309.1357 -1309.1357 Loop time of 26.204 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.279 hours/ns, 38.162 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 | 25.682 | 25.682 | 25.682 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31859 | 0.31859 | 0.31859 | 0.0 | 1.22 Other | | 0.08957 | | | 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: 569904 ave 569904 max 569904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569904 Ave neighs/atom = 142.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.136863317617, Press = -1.14577124734915 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 -22811.551 -22811.551 -22942.165 -22942.165 252.68194 252.68194 60807.775 60807.775 -1309.1357 -1309.1357 13000 -22813.533 -22813.533 -22943.066 -22943.066 250.59077 250.59077 60758.973 60758.973 428.62786 428.62786 Loop time of 25.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.484 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 | 25.434 | 25.434 | 25.434 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3758 | 0.3758 | 0.3758 | 0.0 | 1.45 Other | | 0.02148 | | | 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: 569894 ave 569894 max 569894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569894 Ave neighs/atom = 142.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145234264088, Press = -3.27880309877132 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 -22813.533 -22813.533 -22943.066 -22943.066 250.59077 250.59077 60758.973 60758.973 428.62786 428.62786 14000 -22811.682 -22811.682 -22943.341 -22943.341 254.70248 254.70248 60760.847 60760.847 334.94018 334.94018 Loop time of 26.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.277 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 | 25.493 | 25.493 | 25.493 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093469 | 0.093469 | 0.093469 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49763 | 0.49763 | 0.49763 | 0.0 | 1.90 Other | | 0.04146 | | | 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: 570030 ave 570030 max 570030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570030 Ave neighs/atom = 142.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.307499270669, Press = 4.18492848058322 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_metal Press v_P_metal 14000 -22811.682 -22811.682 -22943.341 -22943.341 254.70248 254.70248 60760.847 60760.847 334.94018 334.94018 15000 -22811.29 -22811.29 -22942.779 -22942.779 254.37579 254.37579 60822.706 60822.706 -2015.2483 -2015.2483 Loop time of 26.2206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.138 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 | 25.728 | 25.728 | 25.728 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27691 | 0.27691 | 0.27691 | 0.0 | 1.06 Other | | 0.06144 | | | 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: 569870 ave 569870 max 569870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569870 Ave neighs/atom = 142.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.339313725773, Press = -1.99561693548256 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 -22811.29 -22811.29 -22942.779 -22942.779 254.37579 254.37579 60822.706 60822.706 -2015.2483 -2015.2483 16000 -22810.945 -22810.945 -22942.48 -22942.48 254.46227 254.46227 60751.644 60751.644 1123.4206 1123.4206 Loop time of 25.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.358 ns/day, 7.147 hours/ns, 38.868 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.337 | 25.337 | 25.337 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24624 | 0.24624 | 0.24624 | 0.0 | 0.96 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: 569454 ave 569454 max 569454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569454 Ave neighs/atom = 142.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.296955657629, Press = -0.810771630834126 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 -22810.945 -22810.945 -22942.48 -22942.48 254.46227 254.46227 60751.644 60751.644 1123.4206 1123.4206 17000 -22812.552 -22812.552 -22943.165 -22943.165 252.6799 252.6799 60751.848 60751.848 819.70698 819.70698 Loop time of 25.7417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.150 hours/ns, 38.847 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 | 25.209 | 25.209 | 25.209 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37807 | 0.37807 | 0.37807 | 0.0 | 1.47 Other | | 0.04153 | | | 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: 570394 ave 570394 max 570394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570394 Ave neighs/atom = 142.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279410815685, Press = 1.30224596260765 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 -22812.552 -22812.552 -22943.165 -22943.165 252.6799 252.6799 60751.848 60751.848 819.70698 819.70698 18000 -22814.285 -22814.285 -22942.333 -22942.333 247.71769 247.71769 60797.046 60797.046 -835.31156 -835.31156 Loop time of 24.8251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.282 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.232 | 24.232 | 24.232 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21414 | 0.21414 | 0.21414 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33697 | 0.33697 | 0.33697 | 0.0 | 1.36 Other | | 0.04148 | | | 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: 570044 ave 570044 max 570044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570044 Ave neighs/atom = 142.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.188473806652, Press = 0.684076203019484 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 -22814.285 -22814.285 -22942.333 -22942.333 247.71769 247.71769 60797.046 60797.046 -835.31156 -835.31156 19000 -22805.057 -22805.057 -22940.494 -22940.494 262.01158 262.01158 60797.97 60797.97 -525.40275 -525.40275 Loop time of 24.1861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.346 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 | 23.726 | 23.726 | 23.726 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28556 | 0.28556 | 0.28556 | 0.0 | 1.18 Other | | 0.04108 | | | 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: 570080 ave 570080 max 570080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570080 Ave neighs/atom = 142.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26166995302, Press = -0.705699927304296 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 -22805.057 -22805.057 -22940.494 -22940.494 262.01158 262.01158 60797.97 60797.97 -525.40275 -525.40275 20000 -22813.684 -22813.684 -22942.135 -22942.135 248.49818 248.49818 60742.718 60742.718 1411.2298 1411.2298 Loop time of 24.6462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.846 hours/ns, 40.574 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.215 | 24.215 | 24.215 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093929 | 0.093929 | 0.093929 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28571 | 0.28571 | 0.28571 | 0.0 | 1.16 Other | | 0.05158 | | | 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: 570162 ave 570162 max 570162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570162 Ave neighs/atom = 142.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.349735713541, Press = -0.503648720931658 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 -22813.684 -22813.684 -22942.135 -22942.135 248.49818 248.49818 60742.718 60742.718 1411.2298 1411.2298 21000 -22814.209 -22814.209 -22945.073 -22945.073 253.16632 253.16632 60756.569 60756.569 364.75938 364.75938 Loop time of 28.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.006 ns/day, 7.983 hours/ns, 34.796 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.234 | 28.234 | 28.234 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36191 | 0.36191 | 0.36191 | 0.0 | 1.26 Other | | 0.0209 | | | 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: 570456 ave 570456 max 570456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570456 Ave neighs/atom = 142.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.297622934803, Press = 1.12908728699878 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 -22814.209 -22814.209 -22945.073 -22945.073 253.16632 253.16632 60756.569 60756.569 364.75938 364.75938 22000 -22806.863 -22806.863 -22941.289 -22941.289 260.05642 260.05642 60789.627 60789.627 -399.61621 -399.61621 Loop time of 30.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.518 hours/ns, 32.610 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 O threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.871 | 26.871 | 26.871 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49233 | 0.49233 | 0.49233 | 0.0 | 1.79 Other | | 0.04113 | | | 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: 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 = 333.141817780737, Press = -2.81490251213022 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 -22720.756 -22720.756 -22896.068 -22896.068 339.15324 339.15324 60914.234 60914.234 2101.8817 2101.8817 23000 -22729.539 -22729.539 -22900.357 -22900.357 330.45824 330.45824 60917.956 60917.956 974.41946 974.41946 Loop time of 28.6583 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.961 hours/ns, 34.894 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.171 | 28.171 | 28.171 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33372 | 0.33372 | 0.33372 | 0.0 | 1.16 Other | | 0.02109 | | | 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: 573906 ave 573906 max 573906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573906 Ave neighs/atom = 143.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203370851002, Press = -3.44712627263104 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 -22729.539 -22729.539 -22900.357 -22900.357 330.45824 330.45824 60917.956 60917.956 974.41946 974.41946 24000 -22727.797 -22727.797 -22897.529 -22897.529 328.35798 328.35798 60923.552 60923.552 1334.8666 1334.8666 Loop time of 27.8513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.102 ns/day, 7.736 hours/ns, 35.905 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 | 27.456 | 27.456 | 27.456 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052334 | 0.052334 | 0.052334 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32253 | 0.32253 | 0.32253 | 0.0 | 1.16 Other | | 0.0208 | | | 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 Histogr0 0 0 FullNghs: 571924 ave 571924 max 571924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571924 Ave neighs/atom = 142.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.522981038758, Press = 1.48727806581342 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 -22765.012 -22765.012 -22919.779 -22919.779 299.40756 299.40756 60846.292 60846.292 751.02803 751.02803 25000 -22766.57 -22766.57 -22918.985 -22918.985 294.8578 294.8578 60863.363 60863.363 307.34125 307.34125 Loop time of 27.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.594 hours/ns, 36.578 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28295 | 0.28295 | 0.28295 | 0.0 | 1.03 Other | | 0.06105 | | | 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: 571586 ave 571586 max 571586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571586 Ave neighs/atom = 142.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.547625108918, Press = 1.66583840682574 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 -22766.57 -22766.57 -22918.985 -22918.985 294.8578 294.8578 60863.363 60863.363 307.34125 307.34125 26000 -22767.807 -22767.807 -22918.736 -22918.736 291.98239 291.98239 60863.021 60863.021 273.47549 273.47549 Loop time of 27.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.523 hours/ns, 36.922 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.69 | 26.69 | 26.69 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092879 | 0.092879 | 0.092879 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2811 | 0.2811 | 0.2811 | 0.0 | 1.04 Other | | 0.02056 | | | 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: 571736 ave 571736 max 571736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571736 Ave neighs/atom = 142.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.555022813901, Press = -0.351816576347395 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 -22767.807 -22767.807 -22918.736 -22918.736 291.98239 291.98239 60863.021 60863.021 273.47549 273.47549 27000 -22769.538 -22769.538 -22922.11 -22922.11 295.16116 295.16116 60895.199 60895.199 -1489.9174 -1489.9174 Loop time of 25.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.341 ns/day, 7.182 hours/ns, 38.675 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.331 | 25.331 | 25.331 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33739 | 0.33739 | 0.33739 | 0.0 | 1.30 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: 571746 ave 571746 max 571746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571746 Ave neighs/atom = 142.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494630312646, Press = 2.00412246161824 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 -22769.538 -22769.538 -22922.11 -22922.11 295.16116 295.16116 60895.199 60895.199 -1489.9174 -1489.9174 28000 -22768.032 -22768.032 -22920.584 -22920.584 295.12145 295.12145 60841.194 60841.194 920.6893 920.6893 Loop time of 26.193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.276 hours/ns, 38.178 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.52 | 25.52 | 25.52 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49883 | 0.49883 | 0.49883 | 0.0 | 1.90 Other | | 0.04087 | | | 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: 571430 ave 571430 max 571430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571430 Ave neighs/atom = 142.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438524990866, Press = 2.07588306483035 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 -22768.032 -22768.032 -22920.584 -22920.584 295.12145 295.12145 60841.194 60841.194 920.6893 920.6893 29000 -22767.014 -22767.014 -22918.444 -22918.444 292.95227 292.95227 60934.873 60934.873 -2841.2481 -2841.2481 Loop time of 25.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.106 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 | 25.065 | 25.065 | 25.065 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31236 | 0.31236 | 0.31236 | 0.0 | 1.22 Other 0.0 | 1.31 Other | | 0.02098 | | | 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: 573810 ave 573810 max 573810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573810 Ave neighs/atom = 143.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10171799417, Press = -2.13807311874561 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 -22723.593 -22723.593 -22894.796 -22894.796 331.20313 331.20313 60944.916 60944.916 608.99087 608.99087 30000 -22721.051 -22721.051 -22892.568 -22892.568 331.81114 331.81114 61002.982 61002.982 -1284.3684 -1284.3684 Loop time of 26.1975 on 1 procs for 1000 steps with 4000 atoms Performance: 3.298 ns/day, 7.277 hours/ns, 38.172 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 | 25.72 | 25.72 | 25.72 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073102 | 0.073102 | 0.073102 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38254 | 0.38254 | 0.38254 | 0.0 | 1.46 Other | | 0.02204 | | | 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: 573062 ave 573062 max 573062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573062 Ave neighs/atom = 143.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.061985824401, Press = -2.25023974564198 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 -22721.051 -22721.051 -22892.568 -22892.568 331.81114 331.81114 61002.982 61002.982 -1284.3684 -1284.3684 31000 -22727.975 -22727.975 -22898.561 -22898.561 330.01024 330.01024 60963.675 60963.675 -621.97621 -621.97621 Loop time of 27.4744 on 1 procs for 1000 steps with 4000 atoms Performance: 3.145 ns/day, 7.632 hours/ns, 36.397 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 | 26.883 | 26.883 | 26.883 | 0.0 | 97.85 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 | 0.45686 | 0.45686 | 0.45686 | 0.0 | 1.66 Other | | 0.02126 | | | 0.08 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: 573070 ave 573070 max 573070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573070 Ave neighs/atom = 143.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015058234277, Press = -3.45974408823413 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 -22727.975 -22727.975 -22898.561 -22898.561 330.01024 330.01024 60963.675 60963.675 -621.97621 -621.97621 32000 -22722.11 -22722.11 -22896.068 -22896.068 336.53474 336.53474 60971.918 60971.918 -420.84367 -420.84367 Loop time of 29.0515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.070 hours/ns, 34.422 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 | 28.497 | 28.497 | 28.497 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3408 | 0.3408 | 0.3408 | 0.0 | 1.17 Other | | 0.101 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572886 ave 572886 max 572886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572886 Ave neighs/atom = 143.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028843886203, Press = -2.80240022644238 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 -22722.11 -22722.11 -22896.068 -22896.068 336.53474 336.53474 60971.918 60971.918 -420.84367 -420.84367 33000 -22724.407 -22724.407 -22898.854 -22898.854 337.47915 337.47915 60984.447 60984.447 -1436.8809 -1436.8809 Loop time of 31.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.641 hours/ns, 32.145 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.614 | 30.614 | 30.614 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3213 | 0.3213 | 0.3213 | 0.0 | 1.03 Other | | 0.06096 | | | 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: 573028 ave 573028 max 573028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573028 Ave neighs/atom = 143.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096457763107, Press = -3.35773885885313 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 -22724.407 -22724.407 -22898.854 -22898.854 337.47915 337.47915 60984.447 60984.447 -1436.8809 -1436.8809 34000 -22720.026 -22720.026 -22894.45 -22894.45 337.43605 337.43605 61004.578 61004.578 -1807.9725 -1807.9725 Loop time of 30.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.859 ns/day, 8.394 hours/ns, 33.091 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.552 | 29.552 | 29.552 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18253 | 0.18253 | 0.18253 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44375 | 0.44375 | 0.44375 | 0.0 | 1.47 Other | | 0.04104 | | | 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: 572662 ave 572662 max 572662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572662 Ave neighs/atom = 143.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.115318768893, Press = -2.24569304142496 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 -22720.026 -22720.026 -22894.45 -22894.45 337.43605 337.43605 61004.578 61004.578 -1807.9725 -1807.9725 35000 -22722.931 -22722.931 -22892.355 -22892.355 327.76158 327.76158 60964.648 60964.648 263.21718 263.21718 Loop time of 28.9681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.047 hours/ns, 34.521 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.258 | 28.258 | 28.258 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22601 | 0.22601 | 0.22601 | 0.0 | 0.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42261 | 0.42261 | 0.42261 | 0.0 | 1.46 Other | | 0.06119 | | | 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: 572488 ave 572488 max 572488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572488 Ave neighs/atom = 143.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164204991672, Press = -0.906529453295068 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 -22722.931 -22722.931 -22892.355 -22892.355 327.76158 327.76158 60964.648 60964.648 263.21718 263.21718 36000 -22721.191 -22721.191 -22895.03 -22895.03 336.3032 336.3032 61011.163 61011.163 -1919.2847 -1919.2847 Loop time of 29.038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.066 hours/ns, 34.438 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.403 | 28.403 | 28.403 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092445 | 0.092445 | 0.092445 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5016 | 0.5016 | 0.5016 | 0.0 | 1.73 Other | | 0.04116 | | | 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: 573168 ave 573168 max 573168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573168 Ave neighs/atom = 143.292 Neighbor list builds = 0 Dangerous builds = 0 60958.35385303.397435580068, Press = -0.654191256542631 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 -22786.3 -22786.3 -22930.063 -22930.063 278.11931 278.11931 60801.469 60801.469 931.39407 931.39407 37000 -22792.778 -22792.778 -22929.78 -22929.78 265.03976 265.03976 60835.454 60835.454 -471.16422 -471.16422 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 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 | 27.422 | 27.422 | 27.422 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42122 | 0.42122 | 0.42122 | 0.0 | 1.50 Other | | 0.04057 | | | 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: 571114 ave 571114 max 571114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571114 Ave neighs/atom = 142.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370801402043, Press = 0.570798326954712 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 -22792.778 -22792.778 -22929.78 -22929.78 265.03976 265.03976 60835.454 60835.454 -471.16422 -471.16422 38000 -22788.99 -22788.99 -22929.39 -22929.39 271.61359 271.61359 60829.106 60829.106 -169.48438 -169.48438 Loop time of 26.5623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.647 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 | 26.066 | 26.066 | 26.066 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30527 | 0.30527 | 0.30527 | 0.0 | 1.15 Other | | 0.09081 | | | 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: 570980 ave 570980 max 570980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570980 Ave neighs/atom = 142.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360679729356, Press = 0.548077458418499 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 -22788.99 -22788.99 -22929.39 -22929.39 271.61359 271.61359 60829.106 60829.106 -169.48438 -169.48438 39000 -22784.945 -22784.945 -22930.348 -22930.348 281.2927 281.2927 60823.303 60823.303 159.90646 159.90646 Loop time of 27.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.650 hours/ns, 36.310 timesteps/s 42.6enMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.323 | 27.323 | 27.323 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43058 | 0.43058 | 0.43058 | 0.0 | 1.54 Other | | 0.0409 | | | 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: 571428 ave 571428 max 571428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571428 Ave neighs/atom = 142.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304310189949, Press = 0.875436062684251 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 -22762.119 -22762.119 -22917.355 -22917.355 300.31464 300.31464 60888.991 60888.991 -674.45383 -674.45383 40000 -22770.407 -22770.407 -22920.623 -22920.623 290.60429 290.60429 60914.521 60914.521 -2167.7666 -2167.7666 Loop time of 27.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.525 hours/ns, 36.912 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.556 | 26.556 | 26.556 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 1.33 Other | | 0.04072 | | | 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: 571482 ave 571482 max 571482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571482 Ave neighs/atom = 142.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.317614048406, Press = 1.38044822467185 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 -22770.407 -22770.407 -22920.623 -22920.623 290.60429 290.60429 60914.521 60914.521 -2167.7666 -2167.7666 41000 -22763.845 -22763.845 -22915.546 -22915.546 293.47654 293.47654 60829.543 60829.543 2209.4207 2209.4207 Loop time of 28.1727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.495 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 | 27.648 | 27.648 | 27.648 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37118 | 0.37118 | 0.37118 | 0.0 | 1.32 Other | | 0.04072 | | | 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: 571034 ave 571034 max 571034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571034 Ave neighs/atom = 142.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.319102287879, Press = 1.42810502662164 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 -22763.845 -22763.845 -22915.546 -22915.546 293.47654 293.47654 60829.543 60829.543 2209.4207 2209.4207 42000 -22768.015 -22768.015 -22916.818 -22916.818 287.86863 287.86863 60925.152 60925.152 -2137.8904 -2137.8904 Loop time of 27.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.946 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.381 | 27.381 | 27.381 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27517 | 0.27517 | 0.27517 | 0.0 | 0.99 Other | | 0.05064 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572540 ave 572540 max 572540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572540 Ave neighs/atom = 143.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36618714841, Press = -0.0867856515942822 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 -22768.015 -22768.015 -22916.818 -22916.818 287.86863 287.86863 60925.152 60925.152 -2137.8904 -2137.8904 43000 -22765.642 -22765.642 -22919.84 -22919.84 298.30776 298.30776 60852.496 60852.496 559.60699 559.60699 Loop time of 26.8509 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.243 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.347 | 26.347 | 26.347 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14288 | 0.14288 | 0.14288 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3204 | 0.3204 | 0.3204 | 0.0 | 1.19 Other | | 0.04078 | | | 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: 571362 ave 571362 max 571362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571362 Ave neighs/atom = 142.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37524302228, Press = 0.850654052457876 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 -22765.642 -22765.642 -22919.84 -22919.84 298.30776 298.30776 60852.496 60852.496 559.60699 559.60699 44000 -22767.083 -22767.083 -22921.173 -22921.173 298.09752 298.09752 60856.978 60856.978 158.33275 158.33275 Loop time of 26.5154 on 1 procs for 1000 steps with 4000 atoms Performance: 3.258 ns/day, 7.365 hours/ns, 37.714 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 | 25.95 | 25.95 | 25.95 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41992 | 0.41992 | 0.41992 | 0.0 | 1.58 Other | | 0.04072 | | | 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: 571710 ave 571710 max 571710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571710 Ave neighs/atom = 142.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387739066883, Press = 1.10616914922853 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 -22767.083 -22767.083 -22921.173 -22921.173 298.09752 298.09752 60856.978 60856.978 158.33275 158.33275 45000 -22768.428 -22768.428 -22920.776 -22920.776 294.72625 294.72625 60844.915 60844.915 671.05 671.05 Loop time of 22.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.380 hours/ns, 43.540 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.414 | 22.414 | 22.414 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41976 | 0.41976 | 0.41976 | 0.0 | 1.83 Other | | 0.02067 | | | 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: 571626 ave 571626 max 571626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571626 Ave neighs/atom = 142.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351957362663, Press = 1.35584852116977 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 -22768.428 -22768.428 -22920.776 -22920.776 294.72625 294.72625 60844.915 60844.915 671.05 671.05 46000 -22768.134 -22768.134 -22916.016 -22916.016 286.08816 286.08816 60924.076 60924.076 -2003.3944 -2003.3944 Loop time of 23.7727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.634 ns/day, 6.604 hours/ns, 42.065 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 | 23.167 | 23.167 | 23.167 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36088 | 0.36088 | 0.36088 | 0.0 | 1.52 Other | | 0.07095 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571496 ave 571496 max 571496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571496 Ave neighs/atom = 142.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323701413614, Press = 1.04396864895982 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 -22768.134 -22768.134 -22916.016 -22916.016 286.08816 286.08816 60924.076 60924.076 -2003.3944 -2003.3944 47000 -22770.525 -22770.525 -22920.553 -22920.553 290.23887 290.23887 60820.814 60820.814 1836.3528 1836.3528 Loop time of 23.6743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.240 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 | 23.201 | 23.201 | 23.201 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3201 | 0.3201 | 0.3201 | 0.0 | 1.35 Other | | 0.02092 | | | 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: 571646 ave 571646 max 571646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571646 Ave neighs/atom = 142.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.306027673582, Press = 1.31334868462868 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 -22770.525 -22770.525 -22920.553 -22920.553 290.23887 290.23887 60820.814 60820.814 1836.3528 1836.3528 48000 -22768.139 -22768.139 -22916.57 -22916.57 287.15001 287.15001 60892.509 60892.509 -663.47108 -663.47108 Loop time of 23.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 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 | 23.317 | 23.317 | 23.317 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36033 | 0.36033 | 0.36033 | 0.0 | 1.52 Other | | 0.03105 | | | 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: 571914 ave 571914 max 571914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571914 Ave neighs/atom = 142.978 Neighbor list builds = 0 Dangerous builds = 0 60866.4190725763 LAMMPS calculation completed