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 = 3.92 3.92 3.92 Created orthogonal box = (0 0 0) to (39.2 39.2 39.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000461102 secs Initial system volume: 60236.2920666355 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60236.292 60236.292 3053.5423 3053.5423 1000 -22717.101 -22717.101 -22896.653 -22896.653 347.35603 347.35603 60714.284 60714.284 86.48666 86.48666 Loop time of 14.4654 on 1 procs for 1000 steps with 4000 atoms Performance: 5.973 ns/day, 4.018 hours/ns, 69.131 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099698 | 0.099698 | 0.099698 | 0.0 | 0.69 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30756 | 0.30756 | 0.30756 | 0.0 | 2.13 Other | | 0.01945 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22717.101 -22717.101 -22896.653 -22896.653 347.35603 347.35603 60714.284 60714.284 86.48666 86.48666 2000 -22731.52 -22731.52 -22900.387 -22900.387 326.68333 326.68333 60687.929 60687.929 879.71129 879.71129 Loop time of 17.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.045 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 | 17.424 | 17.424 | 17.424 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059733 | 0.059733 | 0.059733 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29913 | 0.29913 | 0.29913 | 0.0 | 1.68 Other | | 0.05968 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407304 ave 407304 max 407304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407304 Ave neighs/atom = 101.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Tp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22773.19 -22773.19 -22922.922 -22922.922 289.66582 289.66582 60641.887 60641.887 322.91064 322.91064 3000 -22773.166 -22773.166 -22930.282 -22930.282 303.95245 303.95245 60610.798 60610.798 1112.5629 1112.5629 Loop time of 17.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.592 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.611 | 17.611 | 17.611 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079606 | 0.079606 | 0.079606 | 0.0 | 0.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 1.54 Other | | 0.01968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405948 ave 405948 max 405948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405948 Ave neighs/atom = 101.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22773.166 -22773.166 -22930.282 -22930.282 303.95245 303.95245 60610.798 60610.798 1112.5629 1112.5629 4000 -22765.144 -22765.144 -22920.586 -22920.586 300.71292 300.71292 60683.195 60683.195 -1028.8982 -1028.8982 Loop time of 18.2126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.907 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.745 | 17.745 | 17.745 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059322 | 0.059322 | 0.059322 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34882 | 0.34882 | 0.34882 | 0.0 | 1.92 Other | | 0.05978 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406288 ave 406288 max 406288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406288 Ave neighs/atom = 101.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22765.144 -22765.144 -22920.586 -22920.586 300.71292 300.71292 60683.195 60683.195 -1028.8982 -1028.8982 5000 -22775.162 -22775.162 -22927.397 -22927.397 294.50874 294.50874 60652.48 60652.48 -502.10671 -502.10671 Loop time of 17.8226 on 1 procs for 1000 steps with 4000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.108 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09936 | 0.09936 | 0.09936 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3899 | 0.3899 | 0.3899 | 0.0 | 2.19 Other | | 0.01959 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404728 ave 404728 max 404728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404728 Ave neighs/atom = 101.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.234225768633, Press = 28.9052395840734 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22775.162 -22775.162 -22927.397 -22927.397 294.50874 294.50874 60652.48 60652.48 -502.10671 -502.10671 6000 -22770.318 -22770.318 -22921.672 -22921.672 292.80409 292.80409 60672.836 60672.836 -932.2789 -932.2789 Loop time of 17.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.263 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.212 | 17.212 | 17.212 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03966 | 0.03966 | 0.03966 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4826 | 0.4826 | 0.4826 | 0.0 | 2.72 Other | | 0.03961 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405164 ave 405164 max 405164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405164 Ave neighs/atom = 101.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.37968742867, Press = 20.2083655575935 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22770.318 -22770.318 -22921.672 -22921.672 292.80409 292.80409 60672.836 60672.836 -932.2789 -932.2789 7000 -22774.313 -22774.313 -22924.589 -22924.589 290.71866 290.71866 60702.668 60702.668 -2532.68 -2532.68 Loop time of 18.5081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.030 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 | 17.796 | 17.796 | 17.796 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20061 | 0.20061 | 0.20061 | 0.0 | 1.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42188 | 0.42188 | 0.42188 | 0.0 | 2.28 Other | | 0.09007 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405804 ave 405804 max 405804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405804 Ave neighs/atom = 101.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.08843541597, Press = 17.8248318267732 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22774.313 -22774.313 -22924.589 -22924.589 290.71866 290.71866 60702.668 60702.668 -2532.68 -2532.68 8000 -22770.959 -22770.959 -22921.091 -22921.091 290.44219 290.44219 60708.421 60708.421 -2471.9364 -2471.9364 Loop time of 18.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.955 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.008 | 18.008 | 18.008 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080072 | 0.080072 | 0.080072 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38546 | 0.38546 | 0.38546 | 0.0 | 2.08 Other | | 0.05999 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404036 ave 404036 max 404036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404036 Ave neighs/atom = 101.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011544044708, Press = 18.50297988546 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22770.959 -22770.959 -22921.091 -22921.091 290.44219 290.44219 60708.421 60708.421 -2471.9364 -2471.9364 9000 -22777.268 -22777.268 -22928.427 -22928.427 292.42715 292.42715 60662.871 60662.871 -1036.1737 -1036.1737 Loop time of 17.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.011 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 | 17.138 | 17.138 | 17.138 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039409 | 0.039409 | 0.039409 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32333 | 0.32333 | 0.32333 | 0.0 | 1.84 Other | | 0.03971 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404788 ave 404788 max 404788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404788 Ave neighs/atom = 101.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902870332455, Press = 13.7312328737079 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22777.268 -22777.268 -22928.427 -22928.427 292.42715 292.42715 60662.871 60662.871 -1036.1737 -1036.1737 10000 -22770.512 -22770.512 -22923.674 -22923.674 296.3016 296.3016 60667.224 60667.224 -731.50794 -731.50794 Loop time of 18.3916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.373 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 | 17.797 | 17.797 | 17.797 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099786 | 0.099786 | 0.099786 | 0.0 | 0.54 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.435 | 0.435 | 0.435 | 0.0 | 2.37 Other | | 0.05966 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404548 ave 404548 max 404548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404548 Ave neighs/atom = 101.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904495926026, Press = 7.52376530711466 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22770.512 -22770.512 -22923.674 -22923.674 296.3016 296.3016 60667.224 60667.224 -731.50794 -731.50794 11000 -22771.152 -22771.152 -22920.651 -22920.651 289.21497 289.21497 60676.508 60676.508 -874.80623 -874.80623 Loop time of 18.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.053 hours/ns, 54.974 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.706 | 17.706 | 17.706 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4051 | 0.4051 | 0.4051 | 0.0 | 2.23 Other | | 0.03972 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405372 ave 405372 max 405372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405372 Ave neighs/atom = 101.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782401431132, Press = 5.76045333114977 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22771.152 -22771.152 -22920.651 -22920.651 289.21497 289.21497 60676.508 60676.508 -874.80623 -874.80623 12000 -22775.922 -22775.922 -22929.44 -22929.44 296.9922 296.9922 60626.039 60626.039 563.42925 563.42925 Loop time of 18.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.492 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 | 17.865 | 17.865 | 17.865 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079858 | 0.079858 | 0.079858 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34353 | 0.34353 | 0.34353 | 0.0 | 1.87 Other | | 0.06238 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405114 ave 405114 max 405114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405114 Ave neighs/atom = 101.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652840657767, Press = 7.55776634607376 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22775.922 -22775.922 -22929.44 -22929.44 296.9922 296.9922 60626.039 60626.039 563.42925 563.42925 13000 -22763.54 -22763.54 -22918.754 -22918.754 300.27254 300.27254 60656.928 60656.928 294.28857 294.28857 Loop time of 18.354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.098 hours/ns, 54.484 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079367 | 0.079367 | 0.079367 | 0.0 | 0.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.36377 | 0.36377 | 0.36377 | 0.0 | 1.98 Other | | 0.01958 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405552 ave 405552 max 405552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405552 Ave neighs/atom = 101.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778233813558, Press = 5.85036515072867 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22763.54 -22763.54 -22918.754 -22918.754 300.27254 300.27254 60656.928 60656.928 294.28857 294.28857 14000 -22774.05 -22774.05 -22926.178 -22926.178 294.3015 294.3015 60627.4 60627.4 889.69105 889.69105 Loop time of 21.9077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.646 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.32 | 21.32 | 21.32 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079021 | 0.079021 | 0.079021 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46855 | 0.46855 | 0.46855 | 0.0 | 2.14 Other | | 0.03976 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406394 ave 406394 max 406394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406394 Ave neighs/atom = 101.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759893049387, Press = 9.00904518791213 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22774.05 -22774.05 -22926.178 -22926.178 294.3015 294.3015 60627.4 60627.4 889.69105 889.69105 15000 -22767.483 -22767.483 -22921.79 -22921.79 298.51708 298.51708 60610.511 60610.511 2068.41 2068.41 Loop time of 21.4594 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.600 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.796 | 20.796 | 20.796 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4834 | 0.4834 | 0.4834 | 0.0 | 2.25 Other | | 0.06003 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405870 ave 405870 max 405870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405870 Ave neighs/atom = 101.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87909349535, Press = 6.55264047933694 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22767.483 -22767.483 -22921.79 -22921.79 298.51708 298.51708 60610.511 60610.511 2068.41 2068.41 16000 -22775.45 -22775.45 -22926.301 -22926.301 291.83142 291.83142 60609.499 60609.499 1618.1406 1618.1406 Loop time of 21.1553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.876 hours/ns, 47.269 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.538 | 20.538 | 20.538 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07934 | 0.07934 | 0.07934 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48144 | 0.48144 | 0.48144 | 0.0 | 2.28 Other | | 0.05634 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406736 ave 406736 max 406736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406736 Ave neighs/atom = 101.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.971455863573, Press = 4.12161754277944 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22775.45 -22775.45 -22926.301 -22926.301 291.83142 291.83142 60609.499 60609.499 1618.1406 1618.1406 17000 -22773.951 -22773.951 -22925.086 -22925.086 292.38127 292.38127 60630.082 60630.082 860.91514 860.91514 Loop time of 21.5656 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.990 hours/ns, 46.370 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 | 20.991 | 20.991 | 20.991 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15616 | 0.15616 | 0.15616 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37854 | 0.37854 | 0.37854 | 0.0 | 1.76 Other | | 0.03985 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406150 ave 406150 max 406150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406150 Ave neighs/atom = 101.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032862443065, Press = 3.49204452760097 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22773.951 -22773.951 -22925.086 -22925.086 292.38127 292.38127 60630.082 60630.082 860.91514 860.91514 18000 -22775.146 -22775.146 -22926.951 -22926.951 293.67756 293.67756 60596.057 60596.057 2238.6718 2238.6718 Loop time of 21.5943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.001 ns/day, 5.998 hours/ns, 46.308 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.993 | 20.993 | 20.993 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059881 | 0.059881 | 0.059881 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46102 | 0.46102 | 0.46102 | 0.0 | 2.13 Other | | 0.08015 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406194 ave 406194 max 406194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406194 Ave neighs/atom = 101.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076909947569, Press = 1.77816147515061 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22775.146 -22775.146 -22926.951 -22926.951 293.67756 293.67756 60596.057 60596.057 2238.6718 2238.6718 19000 -22773.424 -22773.424 -22924.068 -22924.068 291.4305 291.4305 60583.272 60583.272 3030.402 3030.402 Loop time of 21.6141 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.266 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.944 | 20.944 | 20.944 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44348 | 0.44348 | 0.44348 | 0.0 | 2.05 Other | | 0.07601 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406522 ave 406522 max 406522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406522 Ave neighs/atom = 101.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973063530722, Press = 0.829352313019398 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22773.424 -22773.424 -22924.068 -22924.068 291.4305 291.4305 60583.272 60583.272 3030.402 3030.402 20000 -22772.318 -22772.318 -22922.354 -22922.354 290.25644 290.25644 60617.871 60617.871 1618.4616 1618.4616 Loop time of 20.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.128 ns/day, 5.814 hours/ns, 47.779 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.344 | 20.344 | 20.344 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44515 | 0.44515 | 0.44515 | 0.0 | 2.13 Other | | 0.04011 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407442 ave 407442 max 407442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407442 Ave neighs/atom = 101.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980832111877, Press = 0.294776094274453 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22772.318 -22772.318 -22922.354 -22922.354 290.25644 290.25644 60617.871 60617.871 1618.4616 1618.4616 21000 -22774.891 -22774.891 -22927.437 -22927.437 295.11229 295.11229 60635.432 60635.432 328.65346 328.65346 Loop time of 22.1238 on 1 procs for 1000 steps with 4000 atoms Performance: 3.905 ns/day, 6.145 hours/ns, 45.200 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080463 | 0.080463 | 0.080463 | 0.0 | 0.36 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.45142 | 0.45142 | 0.45142 | 0.0 | 2.04 Other | | 0.05982 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406606 ave 406606 max 406606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406606 Ave neighs/atom = 101.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877987029761, Press = -0.0703342439222679 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22774.891 -22774.891 -22927.437 -22927.437 295.11229 295.11229 60635.432 60635.432 328.65346 328.65346 22000 -22774.216 -22774.216 -22924.958 -22924.958 291.62064 291.62064 60641.597 60641.597 213.71835 213.71835 Loop time of 21.5699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.992 hours/ns, 46.361 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.084 | 21.084 | 21.084 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059928 | 0.059928 | 0.059928 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40567 | 0.40567 | 0.40567 | 0.0 | 1.88 Other | | 0.01986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405372 ave 405372 max 405372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405372 Ave neighs/atom = 101.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947427223946, Press = 0.924210014438058 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22774.216 -22774.216 -22924.958 -22924.958 291.62064 291.62064 60641.597 60641.597 213.71835 213.71835 23000 -22776.51 -22776.51 -22926.502 -22926.502 290.16857 290.16857 60623.218 60623.218 909.57286 909.57286 Loop time of 21.7947 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.883 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.203 | 21.203 | 21.203 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14002 | 0.14002 | 0.14002 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41128 | 0.41128 | 0.41128 | 0.0 | 1.89 Other | | 0.04011 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405604 ave 405604 max 405604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405604 Ave neighs/atom = 101.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.030346690497, Press = 1.34039493580089 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22776.51 -22776.51 -22926.502 -22926.502 290.16857 290.16857 60623.218 60623.218 909.57286 909.57286 24000 -22766.778 -22766.778 -22921.632 -22921.632 299.57444 299.57444 60652.928 60652.928 191.59291 191.59291 Loop time of 21.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.014 ns/day, 5.979 hours/ns, 46.461 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.954 | 20.954 | 20.954 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04965 | 0.04965 | 0.04965 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43969 | 0.43969 | 0.43969 | 0.0 | 2.04 Other | | 0.07987 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405942 ave 405942 max 405942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405942 Ave neighs/atom = 101.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067691925208, Press = 1.56569573194268 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22766.778 -22766.778 -22921.632 -22921.632 299.57444 299.57444 60652.928 60652.928 191.59291 191.59291 25000 -22773.961 -22773.961 -22924.501 -22924.501 291.22954 291.22954 60631.861 60631.861 691.00848 691.00848 Loop time of 20.495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.693 hours/ns, 48.792 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099921 | 0.099921 | 0.099921 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34358 | 0.34358 | 0.34358 | 0.0 | 1.68 Other | | 0.09979 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405792 ave 405792 max 405792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405792 Ave neighs/atom = 101.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200073713545, Press = 1.07967004384662 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22773.961 -22773.961 -22924.501 -22924.501 291.22954 291.22954 60631.861 60631.861 691.00848 691.00848 26000 -22771.692 -22771.692 -22923.395 -22923.395 293.47822 293.47822 60620.224 60620.224 1360.1212 1360.1212 Loop time of 20.5621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.202 ns/day, 5.712 hours/ns, 48.633 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31284 | 0.31284 | 0.31284 | 0.0 | 1.52 Other | | 0.05971 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406350 ave 406350 max 406350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406350 Ave neighs/atom = 101.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200122552941, Press = 0.681241137662172 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22771.692 -22771.692 -22923.395 -22923.395 293.47822 293.47822 60620.224 60620.224 1360.1212 1360.1212 27000 -22767.20 -22727.704 -22727.704 -22901.05 -22901.05 335.35102 335.35102 60692.952 60692.952 933.02314 933.02314 Loop time of 19.6073 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.002 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060302 | 0.060302 | 0.060302 | 0.0 | 0.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.45302 | 0.45302 | 0.45302 | 0.0 | 2.31 Other | | 0.04 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406086 ave 406086 max 406086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406086 Ave neighs/atom = 101.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676430358061, Press = 0.926089836540713 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22727.704 -22727.704 -22901.05 -22901.05 335.35102 335.35102 60692.952 60692.952 933.02314 933.02314 28000 -22729.05 -22729.05 -22904.307 -22904.307 339.04773 339.04773 60730.032 60730.032 -1144.4716 -1144.4716 Loop time of 19.659 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.867 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.335 | 19.335 | 19.335 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039456 | 0.039456 | 0.039456 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 1.24 Other | | 0.03969 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406650 ave 406650 max 406650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406650 Ave neighs/atom = 101.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.651097095265, Press = 0.86038628804013 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22729.05 -22729.05 -22904.307 -22904.307 339.04773 339.04773 60730.032 60730.032 -1144.4716 -1144.4716 29000 -22731.276 -22731.276 -22903.309 -22903.309 332.80938 332.80938 60654.096 60654.096 2332.8464 2332.8464 Loop time of 18.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.946 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09389 | 0.09389 | 0.09389 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48497 | 0.48497 | 0.48497 | 0.0 | 2.57 Other | | 0.08005 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405182 ave 405182 max 405182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405182 Ave neighs/atom = 101.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.614152214231, Press = -0.5962379038241 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22731.276 -22731.276 -22903.309 -22903.309 332.80938 332.80938 60654.096 60654.096 2332.8464 2332.8464 30000 -22730.315 -22730.315 -22903.695 -22903.695 335.41511 335.41511 60765.886 60765.886 -2755.3045 -2755.3045 Loop time of 18.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.184 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39534 | 0.39534 | 0.39534 | 0.0 | 2.10 Other | | 0.04068 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407590 ave 407590 max 407590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407590 Ave neighs/atom = 101.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51664580151, Press = 1.34979021114918 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22730.315 -22730.315 -22903.695 -22903.695 335.41511 335.41511 60765.886 60765.886 -2755.3045 -2755.3045 31000 -22735.252 -22735.252 -22901.341 -22901.341 321.31161 321.31161 60669.855 60669.855 1804.7358 1804.7358 Loop time of 19.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.309 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.637 | 18.637 | 18.637 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079327 | 0.079327 | 0.079327 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 2.00 Other | | 0.01961 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404818 ave 404818 max 404818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404818 Ave neighs/atom = 101.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502321336632, Press = -0.0257540786327307 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22735.252 -22735.252 -22901.341 -22901.341 321.31161 321.31161 60669.855 60669.855 1804.7358 1804.7358 32000 -22724.613 -22724.613 -22901.911 -22901.911 342.99438 342.99438 60761.535 60761.535 -2387.7612 -2387.7612 Loop time of 18.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.930 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039106 | 0.039106 | 0.039106 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2426 | 0.2426 | 0.2426 | 0.0 | 1.33 Other | | 0.05952 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407396 ave 407396 max 407396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407396 Ave neighs/atom = 101.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50835545314, Press = 1.60158186057629 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22724.613 -22724.613 -22901.911 -22901.911 342.99438 342.99438 60761.535 60761.535 -2387.7612 -2387.7612 33000 -22732.077 -22732.077 -22904.129 -22904.129 332.84609 332.84609 60683.659 60683.659 906.61611 906.61611 Loop time of 17.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.691 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 | 17.574 | 17.574 | 17.574 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079403 | 0.079403 | 0.079403 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 1.47 Other | | 0.03959 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405402 ave 405402 max 405402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405402 Ave neighs/atom = 101.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543513704068, Press = -0.516495424731163 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22732.077 -22732.077 -22904.129 -22904.129 332.84609 332.84609 60683.659 60683.659 906.61611 906.61611 34000 -22726.596 -22726.596 -22903.084 -22903.084 341.42686 341.42686 60691.67 60691.67 714.21217 714.21217 Loop time of 18.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.046 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.682 | 17.682 | 17.682 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099901 | 0.099901 | 0.099901 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34517 | 0.34517 | 0.34517 | 0.0 | 1.90 Other | | 0.03975 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406732 ave 406732 max 406732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406732 Ave neighs/atom = 101.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.548675961804, Press = 2.29015241714869 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22726.596 -22726.596 -22903.084 -22903.084 341.42686 341.42686 60691.67 60691.67 714.21217 714.21217 35000 -22736.198 -22736.198 -22906.831 -22906.831 330.10064 330.10064 60713.344 60713.344 -752.86716 -752.86716 Loop time of 18.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.016 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.735 | 17.735 | 17.735 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28289 | 0.28289 | 0.28289 | 0.0 | 1.56 Other | | 0.03967 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406746 ave 406746 max 406746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406746 Ave neighs/atom = 101.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483304657981, Press = -1.26614909261633 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22736.198 -22736.198 -22906.831 -22906.831 330.10064 330.10064 60713.344 60713.344 -752.86716 -752.86716 36000 -22729.234 -22729.234 -22900.332 -22900.332 331.00009 331.00009 60697.347 60697.347 691.82033 691.82033 Loop time of 18.5734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.841 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 | 17.891 | 17.891 | 17.891 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039471 | 0.039471 | 0.039471 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52359 | 0.52359 | 0.52359 | 0.0 | 2.82 Other | | 0.1196 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405692 ave 405692 max 405692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405692 Ave neighs/atom = 101.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449931436012, Press = 0.332336656865213 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22729.234 -22729.234 -22900.332 -22900.332 331.00009 331.00009 60697.347 60697.347 691.82033 691.82033 37000 -22734.903 -22734.903 -22905.498 -22905.498 330.02649 330.02649 60742.485 60742.485 -1939.5367 -1939.5367 Loop time of 19.3554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.377 hours/ns, 51.665 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 | 18.845 | 18.845 | 18.845 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37134 | 0.37134 | 0.37134 | 0.0 | 1.92 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406834 ave 406834 max 406834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406834 Ave neighs/atom = 101.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393015191581, Press = -0.112168135304352 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22734.903 -22734.903 -22905.498 -22905.498 330.02649 330.02649 60742.485 60742.485 -1939.5367 -1939.5367 38000 -22732.466 -22732.466 -22903.692 -22903.692 331.24972 331.24972 60673.07 60673.07 1466.4284 1466.4284 Loop time of 18.7841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.237 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26489 | 0.26489 | 0.26489 | 0.0 | 1.41 Other | | 0.03963 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405320 ave 405320 max 405320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405320 Ave neighs/atom = 101.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389163366179, Press = 1.45873006781587 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22732.466 -22732.466 -22903.692 -22903.692 331.24972 331.24972 60673.07 60673.07 1466.4284 1466.4284 39000 -22735.507 -22735.507 -22907.658 -22907.658 333.03758 333.03758 60727.192 60727.192 -1381.6225 -1381.6225 Loop time of 18.3333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.093 hours/ns, 54.546 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34359 | 0.34359 | 0.34359 | 0.0 | 1.87 Other | | 0.05972 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406790 ave 406790 max 406790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406790 Ave neighs/atom = 101.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436600241784, Press = 0.494869599848627 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22735.507 -22735.507 -22907.658 -22907.658 333.03758 333.03758 60727.192 60727.192 -1381.6225 -1381.6225 40000 -22728.604 -22728.604 -22902.129 -22902.129 335.69556 335.69556 60695.906 60695.906 605.15213 605.15213 Loop time of 18.2193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.887 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 | 17.765 | 17.765 | 17.765 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060023 | 0.060023 | 0.060023 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33394 | 0.33394 | 0.33394 | 0.0 | 1.83 Other | | 0.06022 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404918 ave 404918 max 404918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404918 Ave neighs/atom = 101.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391771320269, Press = 0.928374105341266 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22728.604 -22728.604 -22902.129 -22902.129 335.69556 335.69556 60695.906 60695.906 605.15213 605.15213 41000 -22734.141 -22734.141 -22906.638 -22906.638 333.70739 333.70739 60737.175 60737.175 -1742.9526 -1742.9526 Loop time of 17.3062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.992 ns/day, 4.807 hours/ns, 57.783 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099362 | 0.099362 | 0.099362 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22243 | 0.22243 | 0.22243 | 0.0 | 1.29 Other | | 0.01983 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406938 ave 406938 max 406938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406938 Ave neighs/atom = 101.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35997192814, Press = 0.190611241937774 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22734.141 -22734.141 -22906.638 -22906.638 333.70739 333.70739 60737.175 60737.175 -1742.9526 -1742.9526 42000 -22727.89 -22727.89 -22897.757 -22897.757 328.61864 328.61864 60682.17 60682.17 1564.094 1564.094 Loop time of 16.3175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.295 ns/day, 4.533 hours/ns, 61.284 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.865 | 15.865 | 15.865 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 2.29 Other | | 0.03961 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405052 ave 405052 max 405052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405052 Ave neighs/atom = 101.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33460091529, Press = 1.21089677506024 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22727.89 -22727.89 -22897.757 -22897.757 328.61864 328.61864 60682.17 60682.17 1564.094 1564.094 43000 -22731.471 -22731.471 -22903.333 -22903.333 332.47942 332.47942 60758.245 60758.245 -2459.7066 -2459.7066 Loop time of 16.2512 on 1 procs for 1000 steps with 4000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.534 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 | 15.831 | 15.831 | 15.831 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28189 | 0.28189 | 0.28189 | 0.0 | 1.73 Other | | 0.01957 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407474 ave 407474 max 407474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407474 Ave neighs/atom = 101.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362948667909, Press = 0.38641473533789 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22731.471 -22731.471 -22903.333 -22903.333 332.47942 332.47942 60758.245 60758.245 -2459.7066 -2459.7066 44000 -22734.4 -22734.4 -22905.534 -22905.534 331.06982 331.06982 60678.724 60678.724 937.64078 937.64078 Loop time of 16.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.545 hours/ns, 61.117 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 | 16.001 | 16.001 | 16.001 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099162 | 0.099162 | 0.099162 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24222 | 0.24222 | 0.24222 | 0.0 | 1.48 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404894 ave 404894 max 404894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404894 Ave neighs/atom = 101.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339236464095, Press = 0.396513394100863 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22734.4 -22734.4 -22905.534 -22905.534 331.06982 331.06982 60678.724 60678.724 937.64078 937.64078 45000 -22725.821 -22725.821 -22901.179 -22901.179 339.2416 339.2416 60762.95 60762.95 -2376.5821 -2376.5821 Loop time of 14.1819 on 1 procs for 1000 steps with 4000 atoms Performance: 6.092 ns/day, 3.939 hours/ns, 70.512 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060101 | 0.060101 | 0.060101 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30408 | 0.30408 | 0.30408 | 0.0 | 2.14 Other | | 0.02004 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406580 ave 406580 max 406580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406580 Ave neighs/atom = 101.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35639159581, Press = 0.549829250524591 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22725.821 -22725.821 -22901.179 -22901.179 339.2416 339.2416 60762.95 60762.95 -2376.5821 -2376.5821 46000 -22730.39 -22730.39 -22903.519 -22903.519 334.92847 334.92847 60696.334 60696.334 430.91659 430.91659 Loop time of 15.3825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.617 ns/day, 4.273 hours/ns, 65.009 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.041 | 15.041 | 15.041 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079708 | 0.079708 | 0.079708 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 1.58 Other | | 0.01973 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404962 ave 404962 max 404962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404962 Ave neighs/atom = 101.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410122918158, Press = 0.18107701968641 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22730.39 -22730.39 -22903.519 -22903.519 334.92847 334.92847 60696.334 60696.334 430.91659 430.91659 47000 -22735.99 -22735.99 -22911.345 -22911.345 339.2354 339.2354 60671.366 60671.366 767.36971 767.36971 Loop time of 15.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 5.578 ns/day, 4.303 hours/ns, 64.556 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.092 | 15.092 | 15.092 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29844 | 0.29844 | 0.29844 | 0.0 | 1.93 Other | | 0.03982 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406674 ave 406674 max 406674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406674 Ave neighs/atom = 101.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385926332626, Press = 0.381568468306295 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22735.99 -22735.99 -22911.345 -22911.345 339.2354 339.2354 60671.366 60671.366 767.36971 767.36971 48000 -22730.366 -22730.366 -22901.15 -22901.15 330.39356 330.39356 60687.858 60687.858 1004.3286 1004.3286 Loop time of 15.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 5.624 ns/day, 4.267 hours/ns, 65.096 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059889 | 0.059889 | 0.059889 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32385 | 0.32385 | 0.32385 | 0.0 | 2.11 Other | | 0.0198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406054 ave 406054 max 406054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406054 Ave neighs/atom = 101.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366125608425, Press = 0.748050158820786 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22730.366 -22730.366 -22901.15 -22901.15 330.39356 330.39356 60687.858 60687.858 1004.3286 1004.3286 49000 -22730.807 -22730.807 -22902.878 -22902.878 332.88267 332.88267 60733.894 60733.894 -1266.0316 -1266.0316 Loop time of 14.3216 on 1 procs for 1000 steps with 4000 atoms Performance: 6.033 ns/day, 3.978 hours/ns, 69.824 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.897 | 13.897 | 13.897 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060128 | 0.060128 | 0.060128 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34439 | 0.34439 | 0.34439 | 0.0 | 2.40 Other | | 0.01971 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406794 ave 406794 max 406794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406794 Ave neighs/atom = 101.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36581749373, Press = 0.841977180160611 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22730.807 -22730.807 -22902.878 -22902.878 332.88267 332.88267 60733.894 60733.894 -1266.0316 -1266.0316 50000 -22731.077 -22731.077 -22904.091 -22904.091 334.70646 334.70646 60610.16 60610.16 4231.7204 4231.7204 Loop time of 15.166 on 1 procs for 1000 steps with 4000 atoms Performance: 5.697 ns/day, 4.213 hours/ns, 65.937 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.776 | 14.776 | 14.776 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039737 | 0.039737 | 0.039737 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31046 | 0.31046 | 0.31046 | 0.0 | 2.05 Other | | 0.03965 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405710 ave 405710 max 405710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405710 Ave neighs/atom = 101.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362791449409, Press = 1.15144529067622 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22731.077 -22731.077 -22904.091 -22904.091 334.70646 334.70646 60610.16 60610.16 4231.7204 4231.7204 51000 -22727.641 -22727.641 -22901.802 -22901.802 336.92631 336.92631 60770.031 60770.031 -2844.2525 -2844.2525 Loop time of 16.5061 on 1 procs for 1000 steps with 4000 atoms Performance: 5.234 ns/day, 4.585 hours/ns, 60.584 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 | 16.022 | 16.022 | 16.022 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099983 | 0.099983 | 0.099983 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34431 | 0.34431 | 0.34431 | 0.0 | 2.09 Other | | 0.04005 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408308 ave 408308 max 408308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408308 Ave neighs/atom = 102.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357862554516, Press = -0.147494093818443 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22727.641 -22727.641 -22901.802 -22901.802 336.92631 336.92631 60770.031 60770.031 -2844.2525 -2844.2525 52000 -22735.857 -22735.857 -22905.08 -22905.08 327.37339 327.37339 60696.086 60696.086 158.86965 158.86965 Loop time of 14.6587 on 1 procs for 1000 steps with 4000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.219 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.32251 | 0.32251 | 0.32251 | 0.0 | 2.20 Other | | 0.01978 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404962 ave 404962 max 404962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404962 Ave neighs/atom = 101.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359028289178, Press = 0.353777064670186 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22735.857 -22735.857 -22905.08 -22905.08 327.37339 327.37339 60696.086 60696.086 158.86965 158.86965 53000 -22730.352 -22730.352 -22901.592 -22901.592 331.27558 331.27558 60736.629 60736.629 -1342.6231 -1342.6231 Loop time of 13.956 on 1 procs for 1000 steps with 4000 atoms Performance: 6.191 ns/day, 3.877 hours/ns, 71.654 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.695 | 13.695 | 13.695 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059871 | 0.059871 | 0.059871 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18168 | 0.18168 | 0.18168 | 0.0 | 1.30 Other | | 0.01974 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406342 ave 406342 max 406342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406342 Ave neighs/atom = 101.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336589057804, Press = 0.25106416796186 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22730.352 -22730.352 -22901.592 -22901.592 331.27558 331.27558 60736.629 60736.629 -1342.6231 -1342.6231 54000 -22729.817 -22729.817 -22903.69 -22903.69 336.36912 336.36912 60719.32 60719.32 -516.99309 -516.99309 Loop time of 13.4489 on 1 procs for 1000 steps with 4000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.356 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079794 | 0.079794 | 0.079794 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24227 | 0.24227 | 0.24227 | 0.0 | 1.80 Other | | 0.01966 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406280 ave 406280 max 406280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406280 Ave neighs/atom = 101.57 Neighbor list builds = 0 Dangerous builds = 0 60706.5789204501 LAMMPS calculation completed