LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 44984.2279146031 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.228 44984.228 6214.9468 6214.9468 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58859 250.58859 45267.945 45267.945 -1354.3556 -1354.3556 Loop time of 177.141 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.206 hours/ns, 5.645 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.64 | 176.64 | 176.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08526 | 0.08526 | 0.08526 | 0.0 | 0.05 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.376 | 0.376 | 0.376 | 0.0 | 0.21 Other | | 0.03691 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58859 250.58859 45267.945 45267.945 -1354.3556 -1354.3556 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.7317 245.7317 45245.981 45245.981 -808.93186 -808.93186 Loop time of 191.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.226 hours/ns, 5.219 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.13 | 191.13 | 191.13 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086305 | 0.086305 | 0.086305 | 0.0 | 0.05 Output | 6.82e-05 | 6.82e-05 | 6.82e-05 | 0.0 | 0.00 Modify | 0.36214 | 0.36214 | 0.36214 | 0.0 | 0.19 Other | | 0.0372 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542764 Ave neighs/atom = 192.84550 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91027 324.91027 45311.937 45311.937 534.92034 534.92034 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38458 334.38458 45318.348 45318.348 541.60584 541.60584 Loop time of 188.872 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.465 hours/ns, 5.295 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.37 | 188.37 | 188.37 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091076 | 0.091076 | 0.091076 | 0.0 | 0.05 Output | 5.9e-05 | 5.9e-05 | 5.9e-05 | 0.0 | 0.00 Modify | 0.37112 | 0.37112 | 0.37112 | 0.0 | 0.20 Other | | 0.03824 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54287e+06 ave 1.54287e+06 max 1.54287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542868 Ave neighs/atom = 192.85850 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58261.263 -58261.263 -58607.001 -58607.001 334.38458 334.38458 45318.348 45318.348 541.60584 541.60584 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08987 334.08987 45332.215 45332.215 -888.73633 -888.73633 Loop time of 185.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.411 hours/ns, 5.403 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.56 | 184.56 | 184.56 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086844 | 0.086844 | 0.086844 | 0.0 | 0.05 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.39345 | 0.39345 | 0.39345 | 0.0 | 0.21 Other | | 0.03722 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54295e+06 ave 1.54295e+06 max 1.54295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542950 Ave neighs/atom = 192.86875 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58264.441 -58264.441 -58609.873 -58609.873 334.08987 334.08987 45332.215 45332.215 -888.73633 -888.73633 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55961 325.55961 45299.415 45299.415 2190.7249 2190.7249 Loop time of 191.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.242 hours/ns, 5.217 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.19 | 191.19 | 191.19 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089929 | 0.089929 | 0.089929 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.32797 | 0.32797 | 0.32797 | 0.0 | 0.17 Other | | 0.05971 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541806 Ave neighs/atom = 192.72575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.32705722411, Press = -479.945800339427 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58269.842 -58269.842 -58606.455 -58606.455 325.55961 325.55961 45299.415 45299.415 2190.7249 2190.7249 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.22858 335.22858 45349.425 45349.425 -2325.0758 -2325.0758 Loop time of 187.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.180 hours/ns, 5.323 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.34 | 187.34 | 187.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087338 | 0.087338 | 0.087338 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.36464 | 0.36464 | 0.36464 | 0.0 | 0.19 Other | | 0.05272 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54400e+06 ave 1.544e+06 max 1.544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544004 Ave neighs/atom = 193.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727260692453, Press = 38.6713366311295 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58259.022 -58259.022 -58605.632 -58605.632 335.22858 335.22858 45349.425 45349.425 -2325.0758 -2325.0758 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22883 332.22883 45325.297 45325.297 -755.15889 -755.15889 Loop time of 187.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.966 hours/ns, 5.345 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.53 | 186.53 | 186.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090053 | 0.090053 | 0.090053 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.41938 | 0.41938 | 0.41938 | 0.0 | 0.22 Other | | 0.03728 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54147e+06 ave 1.54147e+06 max 1.54147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541470 Ave neighs/atom = 192.68375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958605640158, Press = -70.2984121138041 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22883 332.22883 45325.297 45325.297 -755.15889 -755.15889 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.1973 336.1973 45304.331 45304.331 1835.3639 1835.3639 Loop time of 186.866 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.907 hours/ns, 5.351 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.34 | 186.34 | 186.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 0.06 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.38581 | 0.38581 | 0.38581 | 0.0 | 0.21 Other | | 0.03727 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542152 Ave neighs/atom = 192.76900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100580105833, Press = 2.94370673807384 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.1973 336.1973 45304.331 45304.331 1835.3639 1835.3639 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67614 334.67614 45335.777 45335.777 -1649.3947 -1649.3947 Loop time of 187.028 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.952 hours/ns, 5.347 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.56 | 186.56 | 186.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 0.06 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.32943 | 0.32943 | 0.32943 | 0.0 | 0.18 Other | | 0.03721 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543236 Ave neighs/atom = 192.90450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004541285498, Press = -9.33279722531617 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67614 334.67614 45335.777 45335.777 -1649.3947 -1649.3947 10000 -58268.189 -58268.189 -58609.091 -58609.091 329.70726 329.70726 45313.439 45313.439 772.34101 772.34101 Loop time of 187.954 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.209 hours/ns, 5.320 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.4 | 187.4 | 187.4 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.07 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.38704 | 0.38704 | 0.38704 | 0.0 | 0.21 Other | | 0.03775 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54219e+06 ave 1.54219e+06 max 1.54219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542190 Ave neighs/atom = 192.77375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114247130324, Press = -11.0890590855521 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58268.189 -58268.189 -58609.091 -58609.091 329.70726 329.70726 45313.439 45313.439 772.34101 772.34101 11000 -58258.609 -58258.609 -58606.76 -58606.76 336.71918 336.71918 45324.824 45324.824 -107.29863 -107.29863 Loop time of 187.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.194 hours/ns, 5.322 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.27 | 187.27 | 187.27 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086504 | 0.086504 | 0.086504 | 0.0 | 0.05 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.47606 | 0.47606 | 0.47606 | 0.0 | 0.25 Other | | 0.06318 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54308e+06 ave 1.54308e+06 max 1.54308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543084 Ave neighs/atom = 192.88550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13835567445, Press = -0.373194232218592 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58258.609 -58258.609 -58606.76 -58606.76 336.71918 336.71918 45324.824 45324.824 -107.29863 -107.29863 12000 -58267.492 -58267.492 -58609.965 -58609.965 331.2273 331.2273 45353.588 45353.588 -3130.4805 -3130.4805 Loop time of 186.307 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.752 hours/ns, 5.367 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.78 | 185.78 | 185.78 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085999 | 0.085999 | 0.085999 | 0.0 | 0.05 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.40107 | 0.40107 | 0.40107 | 0.0 | 0.22 Other | | 0.03749 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542222 Ave neighs/atom = 192.77775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29835066837, Press = -16.3335052209403 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58267.492 -58267.492 -58609.965 -58609.965 331.2273 331.2273 45353.588 45353.588 -3130.4805 -3130.4805 13000 -58258.071 -58258.071 -58606.548 -58606.548 337.03416 337.03416 45282.413 45282.413 4137.8294 4137.8294 Loop time of 191.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.056 hours/ns, 5.236 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.47 | 190.47 | 190.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086173 | 0.086173 | 0.086173 | 0.0 | 0.05 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.3877 | 0.3877 | 0.3877 | 0.0 | 0.20 Other | | 0.05857 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54071e+06 ave 1.54071e+06 max 1.54071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540708 Ave neighs/atom = 192.58850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437452222207, Press = -3.20870807888731 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58258.071 -58258.071 -58606.548 -58606.548 337.03416 337.03416 45282.413 45282.413 4137.8294 4137.8294 14000 -58260.823 -58260.823 -58608.578 -58608.578 336.33537 336.33537 45341.784 45341.784 -1800.235 -1800.235 Loop time of 185.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.466 ns/day, 51.550 hours/ns, 5.389 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.09 | 185.09 | 185.09 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086809 | 0.086809 | 0.086809 | 0.0 | 0.05 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.34319 | 0.34319 | 0.34319 | 0.0 | 0.18 Other | | 0.05806 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54484e+06 ave 1.54484e+06 max 1.54484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544838 Ave neighs/atom = 193.10475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416881341673, Press = -0.126351235370355 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.823 -58260.823 -58608.578 -58608.578 336.33537 336.33537 45341.784 45341.784 -1800.235 -1800.235 15000 -58273.969 -58273.969 -58613.469 -58613.469 328.35199 328.35199 45314.976 45314.976 227.52504 227.52504 Loop time of 190.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.454 ns/day, 52.825 hours/ns, 5.258 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.6 | 189.6 | 189.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.39765 | 0.39765 | 0.39765 | 0.0 | 0.21 Other | | 0.05699 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54149e+06 ave 1.54149e+06 max 1.54149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541492 Ave neighs/atom = 192.68650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272283583124, Press = -7.60194809598414 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58273.969 -58273.969 -58613.469 -58613.469 328.35199 328.35199 45314.976 45314.976 227.52504 227.52504 16000 -58265.747 -58265.747 -58611.792 -58611.792 334.68161 334.68161 45310.793 45310.793 992.74289 992.74289 Loop time of 190.957 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.044 hours/ns, 5.237 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.32 | 190.32 | 190.32 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.07 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.42734 | 0.42734 | 0.42734 | 0.0 | 0.22 Other | | 0.07937 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542326 Ave neighs/atom = 192.79075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206058332101, Press = -0.489728344688676 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58265.747 -58265.747 -58611.792 -58611.792 334.68161 334.68161 45310.793 45310.793 992.74289 992.74289 17000 -58261.091 -58261.091 -58609.638 -58609.638 337.10166 337.10166 45349.312 45349.312 -2640.8955 -2640.8955 Loop time of 187.734 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.148 hours/ns, 5.327 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.18 | 187.18 | 187.18 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.06 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.41126 | 0.41126 | 0.41126 | 0.0 | 0.22 Other | | 0.03759 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54305e+06 ave 1.54305e+06 max 1.54305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543052 Ave neighs/atom = 192.88150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081973729149, Press = -4.37656995515141 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58261.091 -58261.091 -58609.638 -58609.638 337.10166 337.10166 45349.312 45349.312 -2640.8955 -2640.8955 18000 -58265.52 -58265.52 -58607.015 -58607.015 330.28136 330.28136 45278.621 45278.621 4209.2954 4209.2954 Loop time of 186.342 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.762 hours/ns, 5.366 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.75 | 185.75 | 185.75 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085949 | 0.085949 | 0.085949 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.4483 | 0.4483 | 0.4483 | 0.0 | 0.24 Other | | 0.05757 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54123e+06 ave 1.54123e+06 max 1.54123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541232 Ave neighs/atom = 192.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105494924515, Press = -8.17872501439481 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58265.52 -58265.52 -58607.015 -58607.015 330.28136 330.28136 45278.621 45278.621 4209.2954 4209.2954 19000 -58266.476 -58266.476 -58607.568 -58607.568 329.89177 329.89177 45326.229 45326.229 -448.64516 -448.64516 Loop time of 189.216 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.560 hours/ns, 5.285 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.67 | 188.67 | 188.67 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.38369 | 0.38369 | 0.38369 | 0.0 | 0.20 Other | | 0.03731 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54463e+06 ave 1.54463e+06 max 1.54463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544634 Ave neighs/atom = 193.07925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222429282142, Press = 4.94036122074777 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58266.476 -58266.476 -58607.568 -58607.568 329.89177 329.89177 45326.229 45326.229 -448.64516 -448.64516 20000 -58262.308 -58262.308 -58609.97 -58609.97 336.24568 336.24568 45338.678 45338.678 -1638.221 -1638.221 Loop time of 184.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.212 hours/ns, 5.424 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.82 | 183.82 | 183.82 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087236 | 0.087236 | 0.087236 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.41962 | 0.41962 | 0.41962 | 0.0 | 0.23 Other | | 0.03703 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54196e+06 ave 1.54196e+06 max 1.54196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541956 Ave neighs/atom = 192.74450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276398070505, Press = -5.87992829596638 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58262.308 -58262.308 -58609.97 -58609.97 336.24568 336.24568 45338.678 45338.678 -1638.221 -1638.221 21000 -58270.763 -58270.763 -58610.17 -58610.17 328.26117 328.26117 45297.759 45297.759 2218.3497 2218.3497 Loop time of 185.072 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.409 hours/ns, 5.403 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.41 | 184.41 | 184.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.07 Output | 7.14e-05 | 7.14e-05 | 7.14e-05 | 0.0 | 0.00 Modify | 0.47206 | 0.47206 | 0.47206 | 0.0 | 0.26 Other | | 0.05787 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54166e+06 ave 1.54166e+06 max 1.54166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541658 Ave neighs/atom = 192.70725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303225828015, Press = -0.740724499465434 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58270.763 -58270.763 -58610.17 -58610.17 328.26117 328.26117 45297.759 45297.759 2218.3497 2218.3497 22000 -58265.062 -58265.062 -58609.403 -58609.403 333.03446 333.03446 45345.561 45345.561 -2255.1169 -2255.1169 Loop time of 167.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.508 hours/ns, 5.973 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.92 | 166.92 | 166.92 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086289 | 0.086289 | 0.086289 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.38699 | 0.38699 | 0.38699 | 0.0 | 0.23 Other | | 0.03792 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54335e+06 ave 1.54335e+06 max 1.54335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543352 Ave neighs/atom = 192.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276512316374, Press = -1.33382735689353 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58265.062 -58265.062 -58609.403 -58609.403 333.03446 333.03446 45345.561 45345.561 -2255.1169 -2255.1169 23000 -58264.339 -58264.339 -58611.049 -58611.049 335.32581 335.32581 45308.076 45308.076 1207.8463 1207.8463 Loop time of 165.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.023 hours/ns, 6.036 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.21 | 165.21 | 165.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086153 | 0.086153 | 0.086153 | 0.0 | 0.05 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.35001 | 0.35001 | 0.35001 | 0.0 | 0.21 Other | | 0.03772 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54113e+06 ave 1.54113e+06 max 1.54113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541132 Ave neighs/atom = 192.64150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182185002106, Press = -6.00512374241596 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58264.339 -58264.339 -58611.049 -58611.049 335.32581 335.32581 45308.076 45308.076 1207.8463 1207.8463 24000 -58269.964 -58269.964 -58614.324 -58614.324 333.05147 333.05147 45297.824 45297.824 2009.0416 2009.0416 Loop time of 164.735 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.760 hours/ns, 6.070 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.22 | 164.22 | 164.22 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 0.09 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.33907 | 0.33907 | 0.33907 | 0.0 | 0.21 Other | | 0.0377 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542326 Ave neighs/atom = 192.79075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136473722087, Press = 6.81771480534966 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58269.964 -58269.964 -58614.324 -58614.324 333.05147 333.05147 45297.824 45297.824 2009.0416 2009.0416 25000 -58264.726 -58264.726 -58608.515 -58608.515 332.49941 332.49941 45355.243 45355.243 -3138.2178 -3138.2178 Loop time of 162.996 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.277 hours/ns, 6.135 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.55 | 162.55 | 162.55 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086351 | 0.086351 | 0.086351 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.32007 | 0.32007 | 0.32007 | 0.0 | 0.20 Other | | 0.03716 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54350e+06 ave 1.5435e+06 max 1.5435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543500 Ave neighs/atom = 192.93750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136084008064, Press = -4.41619617552102 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58264.726 -58264.726 -58608.515 -58608.515 332.49941 332.49941 45355.243 45355.243 -3138.2178 -3138.2178 26000 -58257.548 -58257.548 -58605.142 -58605.142 336.18022 336.18022 45305.606 45305.606 1925.3003 1925.3003 Loop time of 164.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.738 hours/ns, 6.073 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.14 | 164.14 | 164.14 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.07 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.36398 | 0.36398 | 0.36398 | 0.0 | 0.22 Other | | 0.03736 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540730 Ave neighs/atom = 192.59125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157966605257, Press = -1.25566573663692 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58257.548 -58257.548 -58605.142 -58605.142 336.18022 336.18022 45305.606 45305.606 1925.3003 1925.3003 27000 -58266.298 -58266.298 -58613.845 -58613.845 336.13454 336.13454 45333.737 45333.737 -1308.1676 -1308.1676 Loop time of 166.773 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.326 hours/ns, 5.996 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.29 | 166.29 | 166.29 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 0.07 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.32096 | 0.32096 | 0.32096 | 0.0 | 0.19 Other | | 0.04445 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54368e+06 ave 1.54368e+06 max 1.54368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543676 Ave neighs/atom = 192.95950 Neighbor list builds = 0 Dangerous builds = 0 45321.7494163827 LAMMPS calculation completed 983764786 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58305.648 -58305.648 -58629.701 -58629.701 313.41186 313.41186 45294.929 45294.929 624.23495 624.23495 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882188 -27.882188 Loop time of 154.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.558 ns/day, 42.976 hours/ns, 6.464 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.24 | 154.24 | 154.24 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.07 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.3269 | 0.3269 | 0.3269 | 0.0 | 0.21 Other | | 0.03668 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54194e+06 ave 1.54194e+06 max 1.54194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541942 Ave neighs/atom = 192.74275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964831369215, Press = -2.21802739412441 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882188 -27.882188 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54356 309.54356 45295.854 45295.854 539.89144 539.89144 Loop time of 148.059 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.128 hours/ns, 6.754 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.62 | 147.62 | 147.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085098 | 0.085098 | 0.085098 | 0.0 | 0.06 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.31537 | 0.31537 | 0.31537 | 0.0 | 0.21 Other | | 0.03652 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54111e+06 ave 1.54111e+06 max 1.54111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541108 Ave neighs/atom = 192.63850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973707365802, Press = -2.12969428464664 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54356 309.54356 45295.854 45295.854 539.89144 539.89144 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.01098 313.01098 45308.477 45308.477 -569.49027 -569.49027 Loop time of 148.075 on 1 procs for 1000 steps with 8000 atoms Performance: 0.583 ns/day, 41.132 hours/ns, 6.753 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.64 | 147.64 | 147.64 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085592 | 0.085592 | 0.085592 | 0.0 | 0.06 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.31539 | 0.31539 | 0.31539 | 0.0 | 0.21 Other | | 0.03643 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541812 Ave neighs/atom = 192.72650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953651437622, Press = -2.32745397116526 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.01098 313.01098 45308.477 45308.477 -569.49027 -569.49027 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.79465 660.79465 Loop time of 148.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.583 ns/day, 41.199 hours/ns, 6.742 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.88 | 147.88 | 147.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086255 | 0.086255 | 0.086255 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.31755 | 0.31755 | 0.31755 | 0.0 | 0.21 Other | | 0.03642 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540876 Ave neighs/atom = 192.60950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935066981618, Press = -1.23048779406771 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.79465 660.79465 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55261 313.55261 45307.385 45307.385 -586.92879 -586.92879 Loop time of 148.042 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.123 hours/ns, 6.755 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.6 | 147.6 | 147.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085417 | 0.085417 | 0.085417 | 0.0 | 0.06 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.31611 | 0.31611 | 0.31611 | 0.0 | 0.21 Other | | 0.03931 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541428 Ave neighs/atom = 192.67850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911956565204, Press = -3.28979848915729 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55261 313.55261 45307.385 45307.385 -586.92879 -586.92879 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.8509 309.8509 45304.595 45304.595 -804.7371 -804.7371 Loop time of 148.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.581 ns/day, 41.279 hours/ns, 6.729 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085191 | 0.085191 | 0.085191 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.31883 | 0.31883 | 0.31883 | 0.0 | 0.21 Other | | 0.03627 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54081e+06 ave 1.54081e+06 max 1.54081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540812 Ave neighs/atom = 192.60150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856152066699, Press = 0.448622571959065 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.8509 309.8509 45304.595 45304.595 -804.7371 -804.7371 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30222 316.30222 45265.697 45265.697 3158.6212 3158.6212 Loop time of 149.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.580 ns/day, 41.405 hours/ns, 6.709 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.62 | 148.62 | 148.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086139 | 0.086139 | 0.086139 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.31851 | 0.31851 | 0.31851 | 0.0 | 0.21 Other | | 0.0368 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540478 Ave neighs/atom = 192.55975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85694222393, Press = -3.70905175746653 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30222 316.30222 45265.697 45265.697 3158.6212 3158.6212 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87277 310.87277 45338.406 45338.406 -3437.8824 -3437.8824 Loop time of 162.953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.265 hours/ns, 6.137 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.49 | 162.49 | 162.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085588 | 0.085588 | 0.085588 | 0.0 | 0.05 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.33616 | 0.33616 | 0.33616 | 0.0 | 0.21 Other | | 0.03649 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543148 Ave neighs/atom = 192.89350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846566903549, Press = -1.60196395756189 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87277 310.87277 45338.406 45338.406 -3437.8824 -3437.8824 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.062 45289.062 1067.3549 1067.3549 Loop time of 199.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.317 hours/ns, 5.022 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.48 | 198.48 | 198.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08669 | 0.08669 | 0.08669 | 0.0 | 0.04 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.53418 | 0.53418 | 0.53418 | 0.0 | 0.27 Other | | 0.03711 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539170 Ave neighs/atom = 192.39625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873216434993, Press = -1.24302724133077 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.062 45289.062 1067.3549 1067.3549 37000 -58307.771 -58307.771 -58634.025 -58634.025 315.54083 315.54083 45305.084 45305.084 -578.506 -578.506 Loop time of 202.458 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.238 hours/ns, 4.939 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.91 | 201.91 | 201.91 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 0.20 Other | | 0.03784 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541670 Ave neighs/atom = 192.70875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875884303308, Press = -2.28200421604802 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58307.771 -58307.771 -58634.025 -58634.025 315.54083 315.54083 45305.084 45305.084 -578.506 -578.506 38000 -58307.255 -58307.255 -58630.238 -58630.238 312.37744 312.37744 45300.59 45300.59 31.109923 31.109923 Loop time of 201.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.953 hours/ns, 4.965 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.83 | 200.83 | 200.83 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.06 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.43652 | 0.43652 | 0.43652 | 0.0 | 0.22 Other | | 0.03707 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540884 Ave neighs/atom = 192.61050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895780175076, Press = -1.03142019318243 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58307.255 -58307.255 -58630.238 -58630.238 312.37744 312.37744 45300.59 45300.59 31.109923 31.109923 39000 -58308.285 -58308.285 -58631.515 -58631.515 312.616 312.616 45295.466 45295.466 435.87319 435.87319 Loop time of 200.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.431 ns/day, 55.745 hours/ns, 4.983 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.11 | 200.11 | 200.11 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098469 | 0.098469 | 0.098469 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.41617 | 0.41617 | 0.41617 | 0.0 | 0.21 Other | | 0.05747 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54134e+06 ave 1.54134e+06 max 1.54134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541336 Ave neighs/atom = 192.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874912816426, Press = -2.25704081783258 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58308.285 -58308.285 -58631.515 -58631.515 312.616 312.616 45295.466 45295.466 435.87319 435.87319 40000 -58307.885 -58307.885 -58635.232 -58635.232 316.59808 316.59808 45317.39 45317.39 -1844.1567 -1844.1567 Loop time of 204.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.678 hours/ns, 4.901 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.47 | 203.47 | 203.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087144 | 0.087144 | 0.087144 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.42365 | 0.42365 | 0.42365 | 0.0 | 0.21 Other | | 0.05728 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54125e+06 ave 1.54125e+06 max 1.54125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541248 Ave neighs/atom = 192.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890066865603, Press = -1.03754421247732 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58307.885 -58307.885 -58635.232 -58635.232 316.59808 316.59808 45317.39 45317.39 -1844.1567 -1844.1567 41000 -58312.206 -58312.206 -58634.11 -58634.11 311.33299 311.33299 45273.101 45273.101 2459.4147 2459.4147 Loop time of 199.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.433 hours/ns, 5.011 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.9 | 198.9 | 198.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.06 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.47863 | 0.47863 | 0.47863 | 0.0 | 0.24 Other | | 0.05214 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54013e+06 ave 1.54013e+06 max 1.54013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540126 Ave neighs/atom = 192.51575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891418291613, Press = -1.37663990770422 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58312.206 -58312.206 -58634.11 -58634.11 311.33299 311.33299 45273.101 45273.101 2459.4147 2459.4147 42000 -58298.428 -58298.428 -58625.436 -58625.436 316.2701 316.2701 45331.23 45331.23 -2385.0344 -2385.0344 Loop time of 178.657 on 1 procs for 1000 steps with 8000 atoms Performance: 0.484 ns/day, 49.627 hours/ns, 5.597 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.09 | 178.09 | 178.09 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.06 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.40016 | 0.40016 | 0.40016 | 0.0 | 0.22 Other | | 0.05771 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542124 Ave neighs/atom = 192.76550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912955915052, Press = -2.56422854939005 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58298.428 -58298.428 -58625.436 -58625.436 316.2701 316.2701 45331.23 45331.23 -2385.0344 -2385.0344 43000 -58307.468 -58307.468 -58629.205 -58629.205 311.17202 311.17202 45285.151 45285.151 1657.0109 1657.0109 Loop time of 203.007 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.391 hours/ns, 4.926 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.42 | 202.42 | 202.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.40251 | 0.40251 | 0.40251 | 0.0 | 0.20 Other | | 0.07982 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54055e+06 ave 1.54055e+06 max 1.54055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540552 Ave neighs/atom = 192.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944235453266, Press = 1.1318542647349 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58307.468 -58307.468 -58629.205 -58629.205 311.17202 311.17202 45285.151 45285.151 1657.0109 1657.0109 44000 -58308.679 -58308.679 -58631.291 -58631.291 312.01747 312.01747 45290.71 45290.71 991.77407 991.77407 Loop time of 222.326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.389 ns/day, 61.757 hours/ns, 4.498 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.77 | 221.77 | 221.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 0.06 Output | 8.66e-05 | 8.66e-05 | 8.66e-05 | 0.0 | 0.00 Modify | 0.38466 | 0.38466 | 0.38466 | 0.0 | 0.17 Other | | 0.03761 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54216e+06 ave 1.54216e+06 max 1.54216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542158 Ave neighs/atom = 192.76975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959879142619, Press = -3.94629461643868 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58308.679 -58308.679 -58631.291 -58631.291 312.01747 312.01747 45290.71 45290.71 991.77407 991.77407 45000 -58300.02 -58300.02 -58630.935 -58630.935 320.04913 320.04913 45317.619 45317.619 -1413.7343 -1413.7343 Loop time of 202.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.176 hours/ns, 4.945 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.68 | 201.68 | 201.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.40916 | 0.40916 | 0.40916 | 0.0 | 0.20 Other | | 0.03715 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54180e+06 ave 1.5418e+06 max 1.5418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541800 Ave neighs/atom = 192.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970131398034, Press = -0.515196152430522 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58300.02 -58300.02 -58630.935 -58630.935 320.04913 320.04913 45317.619 45317.619 -1413.7343 -1413.7343 46000 -58310.356 -58310.356 -58634.524 -58634.524 313.52313 313.52313 45287.432 45287.432 1090.7971 1090.7971 Loop time of 166.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.250 hours/ns, 6.006 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.05 | 166.05 | 166.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.32136 | 0.32136 | 0.32136 | 0.0 | 0.19 Other | | 0.0371 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54069e+06 ave 1.54069e+06 max 1.54069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540690 Ave neighs/atom = 192.58625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008262447957, Press = -1.42413742998194 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58310.356 -58310.356 -58634.524 -58634.524 313.52313 313.52313 45287.432 45287.432 1090.7971 1090.7971 47000 -58300.221 -58300.221 -58624.028 -58624.028 313.17432 313.17432 45319.436 45319.436 -1308.4063 -1308.4063 Loop time of 151.993 on 1 procs for 1000 steps with 8000 atoms Performance: 0.568 ns/day, 42.220 hours/ns, 6.579 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.55 | 151.55 | 151.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086563 | 0.086563 | 0.086563 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.31887 | 0.31887 | 0.31887 | 0.0 | 0.21 Other | | 0.03648 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541692 Ave neighs/atom = 192.71150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034185465938, Press = -1.70932333470627 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58300.221 -58300.221 -58624.028 -58624.028 313.17432 313.17432 45319.436 45319.436 -1308.4063 -1308.4063 48000 -58306.483 -58306.483 -58628.168 -58628.168 311.12125 311.12125 45284.871 45284.871 1841.3848 1841.3848 Loop time of 150.371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.575 ns/day, 41.770 hours/ns, 6.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.93 | 149.93 | 149.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085905 | 0.085905 | 0.085905 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.31835 | 0.31835 | 0.31835 | 0.0 | 0.21 Other | | 0.03644 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541648 Ave neighs/atom = 192.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038059260849, Press = 0.270011806422117 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58306.483 -58306.483 -58628.168 -58628.168 311.12125 311.12125 45284.871 45284.871 1841.3848 1841.3848 49000 -58303.967 -58303.967 -58629.957 -58629.957 315.28574 315.28574 45303.553 45303.553 -130.04262 -130.04262 Loop time of 162.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.077 hours/ns, 6.162 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.81 | 161.81 | 161.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086989 | 0.086989 | 0.086989 | 0.0 | 0.05 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.33977 | 0.33977 | 0.33977 | 0.0 | 0.21 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54284e+06 ave 1.54284e+06 max 1.54284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542838 Ave neighs/atom = 192.85475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039634963257, Press = -3.9227170681226 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58303.967 -58303.967 -58629.957 -58629.957 315.28574 315.28574 45303.553 45303.553 -130.04262 -130.04262 50000 -58306.666 -58306.666 -58629.588 -58629.588 312.3185 312.3185 45322.003 45322.003 -1955.8772 -1955.8772 Loop time of 204.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.708 hours/ns, 4.898 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.53 | 203.53 | 203.53 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.46857 | 0.46857 | 0.46857 | 0.0 | 0.23 Other | | 0.03827 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541532 Ave neighs/atom = 192.69150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014385435868, Press = 0.322600914227147 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58306.666 -58306.666 -58629.588 -58629.588 312.3185 312.3185 45322.003 45322.003 -1955.8772 -1955.8772 51000 -58307.463 -58307.463 -58632.5 -58632.5 314.36332 314.36332 45278.681 45278.681 2130.4382 2130.4382 Loop time of 187.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.153 hours/ns, 5.326 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.23 | 187.23 | 187.23 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089787 | 0.089787 | 0.089787 | 0.0 | 0.05 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.39619 | 0.39619 | 0.39619 | 0.0 | 0.21 Other | | 0.0383 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540482 Ave neighs/atom = 192.56025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.002826017737, Press = -1.58671028321521 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58307.463 -58307.463 -58632.5 -58632.5 314.36332 314.36332 45278.681 45278.681 2130.4382 2130.4382 52000 -58299.996 -58299.996 -58627.909 -58627.909 317.1449 317.1449 45326.726 45326.726 -2110.2197 -2110.2197 Loop time of 156.455 on 1 procs for 1000 steps with 8000 atoms Performance: 0.552 ns/day, 43.460 hours/ns, 6.392 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.97 | 155.97 | 155.97 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.07 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.33747 | 0.33747 | 0.33747 | 0.0 | 0.22 Other | | 0.03772 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54193e+06 ave 1.54193e+06 max 1.54193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541928 Ave neighs/atom = 192.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007448180176, Press = -1.48739395102503 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58299.996 -58299.996 -58627.909 -58627.909 317.1449 317.1449 45326.726 45326.726 -2110.2197 -2110.2197 53000 -58309.95 -58309.95 -58630.783 -58630.783 310.29831 310.29831 45282.251 45282.251 1825.3175 1825.3175 Loop time of 145.362 on 1 procs for 1000 steps with 8000 atoms Performance: 0.594 ns/day, 40.378 hours/ns, 6.879 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.93 | 144.93 | 144.93 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085452 | 0.085452 | 0.085452 | 0.0 | 0.06 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.31237 | 0.31237 | 0.31237 | 0.0 | 0.21 Other | | 0.03623 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540734 Ave neighs/atom = 192.59175 Neighbor list builds = 0 Dangerous builds = 0 45300.9774878002 LAMMPS calculation completed