LAMMPS (19 Mar 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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000649929 secs Initial system volume: 43614.2075679625 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.208 43614.208 3711.0703 3711.0703 1000 -17479.856 -17479.856 -17639.573 -17639.573 308.98277 308.98277 44164.659 44164.659 675.29275 675.29275 Loop time of 9.971 on 1 procs for 1000 steps with 4000 atoms Performance: 8.665 ns/day, 2.770 hours/ns, 100.291 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6891 | 9.6891 | 9.6891 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051399 | 0.051399 | 0.051399 | 0.0 | 0.52 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20681 | 0.20681 | 0.20681 | 0.0 | 2.07 Other | | 0.02365 | | | 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17479.856 -17479.856 -17639.573 -17639.573 308.98277 308.98277 44164.659 44164.659 675.29275 675.29275 2000 -17495.246 -17495.246 -17647.805 -17647.805 295.13525 295.13525 44166.965 44166.965 -597.90484 -597.90484 Loop time of 11.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.179 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038586 | 0.038586 | 0.038586 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1741 | 0.1741 | 0.1741 | 0.0 | 1.54 Other | | 0.01868 | | | 0.16 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: 534978 ave 534978 max 534978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534978 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17495.246 -17495.246 -17647.805 -17647.805 295.13525 295.13525 44166.965 44166.965 -597.90484 -597.90484 3000 -17487.682 -17487.682 -17638.626 -17638.626 292.01068 292.01068 44180.782 44180.782 13.672098 13.672098 Loop time of 10.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 8.506 ns/day, 2.822 hours/ns, 98.448 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9407 | 9.9407 | 9.9407 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038943 | 0.038943 | 0.038943 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.56 Other | | 0.01922 | | | 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: 535162 ave 535162 max 535162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535162 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17487.682 -17487.682 -17638.626 -17638.626 292.01068 292.01068 44180.782 44180.782 13.672098 13.672098 4000 -17491.812 -17491.812 -17641.618 -17641.618 289.80983 289.80983 44159.737 44159.737 474.5979 474.5979 Loop time of 9.89854 on 1 procs for 1000 steps with 4000 atoms Performance: 8.729 ns/day, 2.750 hours/ns, 101.025 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6809 | 9.6809 | 9.6809 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 1.62 Other | | 0.01868 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534962 ave 534962 max 534962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534962 Ave neighs/atom = 133.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17491.812 -17491.812 -17641.618 -17641.618 289.80983 289.80983 44159.737 44159.737 474.5979 474.5979 5000 -17488.41 -17488.41 -17642.896 -17642.896 298.86472 298.86472 44192.903 44192.903 -877.70814 -877.70814 Loop time of 10.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 8.516 ns/day, 2.818 hours/ns, 98.560 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9282 | 9.9282 | 9.9282 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 1.59 Other | | 0.01818 | | | 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: 535020 ave 535020 max 535020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535020 Ave neighs/atom = 133.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.410444957541, Press = -1.45085862962155 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17488.41 -17488.41 -17642.896 -17642.896 298.86472 298.86472 44192.903 44192.903 -877.70814 -877.70814 6000 -17490.959 -17490.959 -17644.471 -17644.471 296.97831 296.97831 44152.51 44152.51 431.65314 431.65314 Loop time of 10.1852 on 1 procs for 1000 steps with 4000 atoms Performance: 8.483 ns/day, 2.829 hours/ns, 98.181 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9652 | 9.9652 | 9.9652 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038519 | 0.038519 | 0.038519 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16291 | 0.16291 | 0.16291 | 0.0 | 1.60 Other | | 0.01853 | | | 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: 534932 ave 534932 max 534932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534932 Ave neighs/atom = 133.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870152073256, Press = 32.0959888396263 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.959 -17490.959 -17644.471 -17644.471 296.97831 296.97831 44152.51 44152.51 431.65314 431.65314 7000 -17490.062 -17490.062 -17643.423 -17643.423 296.68809 296.68809 44154.829 44154.829 503.39633 503.39633 Loop time of 9.89315 on 1 procs for 1000 steps with 4000 atoms Performance: 8.733 ns/day, 2.748 hours/ns, 101.080 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6735 | 9.6735 | 9.6735 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 1.63 Other | | 0.01865 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535114 ave 535114 max 535114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535114 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248237009646, Press = 4.21922675610471 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17490.062 -17490.062 -17643.423 -17643.423 296.68809 296.68809 44154.829 44154.829 503.39633 503.39633 8000 -17487.563 -17487.563 -17640.637 -17640.637 296.13236 296.13236 44153.041 44153.041 861.54512 861.54512 Loop time of 10.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 8.534 ns/day, 2.812 hours/ns, 98.769 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9047 | 9.9047 | 9.9047 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038501 | 0.038501 | 0.038501 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 1.60 Other | | 0.01911 | | | 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: 535024 ave 535024 max 535024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535024 Ave neighs/atom = 133.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083178715795, Press = 1.90947023191976 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17487.563 -17487.563 -17640.637 -17640.637 296.13236 296.13236 44153.041 44153.041 861.54512 861.54512 9000 -17493.218 -17493.218 -17643.083 -17643.083 289.92452 289.92452 44138.358 44138.358 1124.5011 1124.5011 Loop time of 10.0044 on 1 procs for 1000 steps with 4000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.956 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7855 | 9.7855 | 9.7855 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 1.62 Other | | 0.01823 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534896 ave 534896 max 534896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534896 Ave neighs/atom = 133.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831287419134, Press = -11.137602420179 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17493.218 -17493.218 -17643.083 -17643.083 289.92452 289.92452 44138.358 44138.358 1124.5011 1124.5011 10000 -17489.227 -17489.227 -17639.907 -17639.907 291.49949 291.49949 44203.898 44203.898 -978.76275 -978.76275 Loop time of 10.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 8.396 ns/day, 2.858 hours/ns, 97.177 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16538 | 0.16538 | 0.16538 | 0.0 | 1.61 Other | | 0.01874 | | | 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: 534970 ave 534970 max 534970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534970 Ave neighs/atom = 133.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9222194492, Press = -10.9562992168971 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17489.227 -17489.227 -17639.907 -17639.907 291.49949 291.49949 44203.898 44203.898 -978.76275 -978.76275 11000 -17494.496 -17494.496 -17643.025 -17643.025 287.33991 287.33991 44205.119 44205.119 -1467.5821 -1467.5821 Loop time of 10.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 8.521 ns/day, 2.816 hours/ns, 98.628 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9145 | 9.9145 | 9.9145 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 1.65 Other | | 0.01943 | | | 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: 534772 ave 534772 max 534772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534772 Ave neighs/atom = 133.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891749281704, Press = 2.30253185673592 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17494.496 -17494.496 -17643.025 -17643.025 287.33991 287.33991 44205.119 44205.119 -1467.5821 -1467.5821 12000 -17487.828 -17487.828 -17641.086 -17641.086 296.48695 296.48695 44176.516 44176.516 -40.617529 -40.617529 Loop time of 10.0879 on 1 procs for 1000 steps with 4000 atoms Performance: 8.565 ns/day, 2.802 hours/ns, 99.129 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8683 | 9.8683 | 9.8683 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 1.61 Other | | 0.01858 | | | 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: 534868 ave 534868 max 534868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534868 Ave neighs/atom = 133.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793320772956, Press = 3.14405841523359 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17487.828 -17487.828 -17641.086 -17641.086 296.48695 296.48695 44176.516 44176.516 -40.617529 -40.617529 13000 -17490.833 -17490.833 -17641 -17641 290.50713 290.50713 44161.476 44161.476 494.0599 494.0599 Loop time of 10.1657 on 1 procs for 1000 steps with 4000 atoms Performance: 8.499 ns/day, 2.824 hours/ns, 98.370 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9451 | 9.9451 | 9.9451 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039209 | 0.039209 | 0.039209 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 1.60 Other | | 0.01862 | | | 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: 534868 ave 534868 max 534868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534868 Ave neighs/atom = 133.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775706827481, Press = 2.18863972137293 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17490.833 -17490.833 -17641 -17641 290.50713 290.50713 44161.476 44161.476 494.0599 494.0599 14000 -17488.516 -17488.516 -17644.777 -17644.777 302.29683 302.29683 44178.32 44178.32 -497.6484 -497.6484 Loop time of 9.87983 on 1 procs for 1000 steps with 4000 atoms Performance: 8.745 ns/day, 2.744 hours/ns, 101.216 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6642 | 9.6642 | 9.6642 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 1.62 Other | | 0.0181 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534930 ave 534930 max 534930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534930 Ave neighs/atom = 133.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875160599189, Press = -0.330822551775884 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17488.516 -17488.516 -17644.777 -17644.777 302.29683 302.29683 44178.32 44178.32 -497.6484 -497.6484 15000 -17493.767 -17493.767 -17642.622 -17642.622 287.97024 287.97024 44148.649 44148.649 612.69581 612.69581 Loop time of 9.99047 on 1 procs for 1000 steps with 4000 atoms Performance: 8.648 ns/day, 2.775 hours/ns, 100.095 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7739 | 9.7739 | 9.7739 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 1.60 Other | | 0.01811 | | | 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: 534968 ave 534968 max 534968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534968 Ave neighs/atom = 133.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856865838806, Press = -0.306051895574888 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17493.767 -17493.767 -17642.622 -17642.622 287.97024 287.97024 44148.649 44148.649 612.69581 612.69581 16000 -17489.473 -17489.473 -17640.627 -17640.627 292.41674 292.41674 44148.333 44148.333 1011.8598 1011.8598 Loop time of 9.82799 on 1 procs for 1000 steps with 4000 atoms Performance: 8.791 ns/day, 2.730 hours/ns, 101.750 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6127 | 9.6127 | 9.6127 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037618 | 0.037618 | 0.037618 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.15993 | 0.15993 | 0.15993 | 0.0 | 1.63 Other | | 0.0177 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535004 ave 535004 max 535004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535004 Ave neighs/atom = 133.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746911510669, Press = -0.592638453947539 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17489.473 -17489.473 -17640.627 -17640.627 292.41674 292.41674 44148.333 44148.333 1011.8598 1011.8598 17000 -17493.678 -17493.678 -17644.793 -17644.793 292.34173 292.34173 44160.94 44160.94 58.15426 58.15426 Loop time of 9.65807 on 1 procs for 1000 steps with 4000 atoms Performance: 8.946 ns/day, 2.683 hours/ns, 103.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.445 | 9.445 | 9.445 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15838 | 0.15838 | 0.15838 | 0.0 | 1.64 Other | | 0.01761 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534906 ave 534906 max 534906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534906 Ave neighs/atom = 133.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764500087403, Press = -3.55515156571799 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17493.678 -17493.678 -17644.793 -17644.793 292.34173 292.34173 44160.94 44160.94 58.15426 58.15426 18000 -17490.685 -17490.685 -17642.729 -17642.729 294.13985 294.13985 44197.745 44197.745 -1140.1246 -1140.1246 Loop time of 9.63995 on 1 procs for 1000 steps with 4000 atoms Performance: 8.963 ns/day, 2.678 hours/ns, 103.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4285 | 9.4285 | 9.4285 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037147 | 0.037147 | 0.037147 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 1.63 Other | | 0.01753 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535020 ave 535020 max 535020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535020 Ave neighs/atom = 133.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800227726754, Press = -1.80677562459808 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17490.685 -17490.685 -17642.729 -17642.729 294.13985 294.13985 44197.745 44197.745 -1140.1246 -1140.1246 19000 -17491.176 -17491.176 -17641.441 -17641.441 290.69874 290.69874 44217.708 44217.708 -1781.0219 -1781.0219 Loop time of 9.70925 on 1 procs for 1000 steps with 4000 atoms Performance: 8.899 ns/day, 2.697 hours/ns, 102.995 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4957 | 9.4957 | 9.4957 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037905 | 0.037905 | 0.037905 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 1.63 Other | | 0.01777 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534928 ave 534928 max 534928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534928 Ave neighs/atom = 133.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800276389101, Press = 2.28875895256464 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17491.176 -17491.176 -17641.441 -17641.441 290.69874 290.69874 44217.708 44217.708 -1781.0219 -1781.0219 20000 -17490.006 -17490.006 -17642.204 -17642.204 294.43794 294.43794 44151.792 44151.792 648.93406 648.93406 Loop time of 9.02082 on 1 procs for 1000 steps with 4000 atoms Performance: 9.578 ns/day, 2.506 hours/ns, 110.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8174 | 8.8174 | 8.8174 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035536 | 0.035536 | 0.035536 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 1.68 Other | | 0.0167 | | | 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: 534908 ave 534908 max 534908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534908 Ave neighs/atom = 133.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868798137143, Press = 4.26167229907858 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17490.006 -17490.006 -17642.204 -17642.204 294.43794 294.43794 44151.792 44151.792 648.93406 648.93406 21000 -17491.845 -17491.845 -17642.785 -17642.785 292.00395 292.00395 44125.277 44125.277 1516.2869 1516.2869 Loop time of 9.40514 on 1 procs for 1000 steps with 4000 atoms Performance: 9.186 ns/day, 2.613 hours/ns, 106.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1956 | 9.1956 | 9.1956 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 1.65 Other | | 0.01735 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534934 ave 534934 max 534934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534934 Ave neighs/atom = 133.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78547450713, Press = 0.806864081683506 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17491.845 -17491.845 -17642.785 -17642.785 292.00395 292.00395 44125.277 44125.277 1516.2869 1516.2869 22000 -17487.796 -17487.796 -17641.283 -17641.283 296.93071 296.93071 44161.15 44161.15 475.06574 475.06574 Loop time of 9.52023 on 1 procs for 1000 steps with 4000 atoms Performance: 9.075 ns/day, 2.645 hours/ns, 105.040 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3107 | 9.3107 | 9.3107 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036356 | 0.036356 | 0.036356 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15576 | 0.15576 | 0.15576 | 0.0 | 1.64 Other | | 0.01736 | | | 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: 535114 ave 535114 max 535114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535114 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819827805334, Press = -0.758268624979608 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17487.796 -17487.796 -17641.283 -17641.283 296.93071 296.93071 44161.15 44161.15 475.06574 475.06574 23000 -17487.473 -17487.473 -17639.492 -17639.492 294.09245 294.09245 44182.092 44182.092 -53.597257 -53.597257 Loop time of 9.05481 on 1 procs for 1000 steps with 4000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8508 | 8.8508 | 8.8508 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035263 | 0.035263 | 0.035263 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 1.68 Other | | 0.01673 | | | 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: 534950 ave 534950 max 534950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534950 Ave neighs/atom = 133.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86176686754, Press = -0.368956978439348 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17487.473 -17487.473 -17639.492 -17639.492 294.09245 294.09245 44182.092 44182.092 -53.597257 -53.597257 24000 -17492.219 -17492.219 -17641.793 -17641.793 289.36006 289.36006 44183.749 44183.749 -536.32198 -536.32198 Loop time of 8.54994 on 1 procs for 1000 steps with 4000 atoms Performance: 10.105 ns/day, 2.375 hours/ns, 116.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.354 | 8.354 | 8.354 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033948 | 0.033948 | 0.033948 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 1.71 Other | | 0.01601 | | | 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: 534764 ave 534764 max 534764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534764 Ave neighs/atom = 133.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965676915533, Press = 0.560718586566181 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17492.219 -17492.219 -17641.793 -17641.793 289.36006 289.36006 44183.749 44183.749 -536.32198 -536.32198 25000 -17491.509 -17491.509 -17640.871 -17640.871 288.95078 288.95078 44165.845 44165.845 294.2182 294.2182 Loop time of 9.15725 on 1 procs for 1000 steps with 4000 atoms Performance: 9.435 ns/day, 2.544 hours/ns, 109.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9538 | 8.9538 | 8.9538 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035622 | 0.035622 | 0.035622 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 1.65 Other | | 0.01693 | | | 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: 534976 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040878201637, Press = 1.06680507303474 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.509 -17491.509 -17640.871 -17640.871 288.95078 288.95078 44165.845 44165.845 294.2182 294.2182 26000 -17492.388 -17492.388 -17642.556 -17642.556 290.50946 290.50946 44141.69 44141.69 991.09859 991.09859 Loop time of 9.18693 on 1 procs for 1000 steps with 4000 atoms Performance: 9.405 ns/day, 2.552 hours/ns, 108.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9827 | 8.9827 | 8.9827 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 1.65 Other | | 0.01693 | | | 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: 534944 ave 534944 max 534944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534944 Ave neighs/atom = 133.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092956770642, Press = -0.468565477759227 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17492.388 -17492.388 -17642.556 -17642.556 290.50946 290.50946 44141.69 44141.69 991.09859 991.09859 27000 -17490.779 -17490.779 -17643.933 -17643.933 296.28604 296.28604 44146.161 44146.161 794.41346 794.41346 Loop time of 8.64185 on 1 procs for 1000 steps with 4000 atoms Performance: 9.998 ns/day, 2.401 hours/ns, 115.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4434 | 8.4434 | 8.4434 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 1.71 Other | | 0.01602 | | | 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: 535014 ave 535014 max 535014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535014 Ave neighs/atom = 133.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096587748228, Press = -2.53013526656652 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17490.779 -17490.779 -17643.933 -17643.933 296.28604 296.28604 44146.161 44146.161 794.41346 794.41346 28000 -17492.513 -17492.513 -17644.393 -17644.393 293.82198 293.82198 44195.109 44195.109 -1181.9269 -1181.9269 Loop time of 8.78556 on 1 procs for 1000 steps with 4000 atoms Performance: 9.834 ns/day, 2.440 hours/ns, 113.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5863 | 8.5863 | 8.5863 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034619 | 0.034619 | 0.034619 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 1.69 Other | | 0.01642 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534946 ave 534946 max 534946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534946 Ave neighs/atom = 133.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154604094758, Press = -3.03207557239039 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17492.513 -17492.513 -17644.393 -17644.393 293.82198 293.82198 44195.109 44195.109 -1181.9269 -1181.9269 29000 -17489.147 -17489.147 -17640.055 -17640.055 291.9415 291.9415 44207.579 44207.579 -1126.7073 -1126.7073 Loop time of 8.95037 on 1 procs for 1000 steps with 4000 atoms Performance: 9.653 ns/day, 2.486 hours/ns, 111.727 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.749 | 8.749 | 8.749 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | | 0.01735 | | | 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: 534000 ave 534000 max 534000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534000 Ave neighs/atom = 133.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770544011052, Press = 2.49558660894526 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17441.926 -17441.926 -17618.585 -17618.585 341.75838 341.75838 44219.77 44219.77 1763.5039 1763.5039 30000 -17450.509 -17450.509 -17619.984 -17619.984 327.86075 327.86075 44293.395 44293.395 -1421.8245 -1421.8245 Loop time of 8.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 9.783 ns/day, 2.453 hours/ns, 113.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6329 | 8.6329 | 8.6329 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.67 Other | | 0.01639 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533958 ave 533958 max 533958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533958 Ave neighs/atom = 133.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829611751588, Press = 2.88817319837245 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17450.509 -17450.509 -17619.984 -17619.984 327.86075 327.86075 44293.395 44293.395 -1421.8245 -1421.8245 31000 -17445.212 -17445.212 -17615.99 -17615.99 330.38151 330.38151 44264.689 44264.689 203.19953 203.19953 Loop time of 8.74094 on 1 procs for 1000 steps with 4000 atoms Performance: 9.885 ns/day, 2.428 hours/ns, 114.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5429 | 8.5429 | 8.5429 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.69 Other | | 0.01605 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533790 ave 533790 max 533790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533790 Ave neighs/atom = 133.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867608749111, Press = 1.8789266731903 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17445.212 -17445.212 -17615.99 -17615.99 330.38151 330.38151 44264.689 44264.689 203.19953 203.19953 32000 -17447.918 -17447.918 -17619.092 -17619.092 331.1492 331.1492 44255.138 44255.138 268.46284 268.46284 Loop time of 8.61642 on 1 procs for 1000 steps with 4000 atoms Performance: 10.027 ns/day, 2.393 hours/ns, 116.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4209 | 8.4209 | 8.4209 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033935 | 0.033935 | 0.033935 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 1.69 Other | | 0.01586 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533948 ave 533948 max 533948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533948 Ave neighs/atom = 133.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886808528612, Press = 1.05781616383388 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.918 -17447.918 -17619.092 -17619.092 331.1492 331.1492 44255.138 44255.138 268.46284 268.46284 33000 -17443.087 -17443.087 -17615.75 -17615.75 334.02795 334.02795 44283.308 44283.308 -355.35051 -355.35051 Loop time of 8.34427 on 1 procs for 1000 steps with 4000 atoms Performance: 10.354 ns/day, 2.318 hours/ns, 119.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1524 | 8.1524 | 8.1524 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 1.71 Other | | 0.0156 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533978 ave 533978 max 533978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533978 Ave neighs/atom = 133.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962633685017, Press = 1.94994400213046 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17443.087 -17443.087 -17615.75 -17615.75 334.02795 334.02795 44283.308 44283.308 -355.35051 -355.35051 34000 -17449.162 -17449.162 -17619.068 -17619.068 328.69407 328.69407 44236.057 44236.057 861.10309 861.10309 Loop time of 8.51314 on 1 procs for 1000 steps with 4000 atoms Performance: 10.149 ns/day, 2.365 hours/ns, 117.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.319 | 8.319 | 8.319 | 0.0 | 97.72 Neig96 | 8.3796 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034158 | 0.034158 | 0.034158 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 1.69 Other | | 0.01607 | | | 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: 535388 ave 535388 max 535388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535388 Ave neighs/atom = 133.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.994340932908, Press = 1.31693583538876 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17507.512 -17507.512 -17651.285 -17651.285 278.13835 278.13835 44097.605 44097.605 1399.3351 1399.3351 35000 -17512.935 -17512.935 -17655.857 -17655.857 276.49254 276.49254 44091.386 44091.386 1144.7865 1144.7865 Loop time of 8.24505 on 1 procs for 1000 steps with 4000 atoms Performance: 10.479 ns/day, 2.290 hours/ns, 121.285 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0542 | 8.0542 | 8.0542 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 1.72 Other | | 0.01555 | | | 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: 535348 ave 535348 max 535348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535348 Ave neighs/atom = 133.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027404354853, Press = 2.55600022227745 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17512.935 -17512.935 -17655.857 -17655.857 276.49254 276.49254 44091.386 44091.386 1144.7865 1144.7865 36000 -17511.533 -17511.533 -17652.276 -17652.276 272.27718 272.27718 44110.144 44110.144 770.30442 770.30442 Loop time of 8.69062 on 1 procs for 1000 steps with 4000 atoms Performance: 9.942 ns/day, 2.414 hours/ns, 115.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4948 | 8.4948 | 8.4948 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03427 | 0.03427 | 0.03427 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14533 | 0.14533 | 0.14533 | 0.0 | 1.67 Other | | 0.01619 | | | 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: 535408 ave 535408 max 535408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535408 Ave neighs/atom = 133.852 Neighbor list builds = 0 Dangerous13, Press = -1.1700940402202e-05 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17456.968 -17456.968 -17624.05 -17624.05 323.23213 323.23213 44179.802 44179.802 2379.4874 2379.4874 37000 -17447.213 -17447.213 -17621.269 -17621.269 336.72364 336.72364 44270.807 44270.807 -427.34744 -427.34744 Loop time of 8.86237 on 1 procs for 1000 steps with 4000 atoms Performance: 9.749 ns/day, 2.462 hours/ns, 112.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6575 | 8.6575 | 8.6575 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035749 | 0.035749 | 0.035749 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 1.70 Other | | 0.01876 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534224 ave 534224 max 534224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534224 Ave neighs/atom = 133.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829492402301, Press = 3.0969604135173 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17447.213 -17447.213 -17621.269 -17621.269 336.72364 336.72364 44270.807 44270.807 -427.34744 -427.34744 38000 -17444.487 -17444.487 -17616.867 -17616.867 333.48167 333.48167 44261.659 44261.659 320.52585 320.52585 Loop time of 8.92174 on 1 procs for 1000 steps with 4000 atoms Performance: 9.684 ns/day, 2.478 hours/ns, 112.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7198 | 8.7198 | 8.7198 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 1.68 Other | | 0.01671 | | | 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: 533808 ave 533808 max 533808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533808 Ave neighs/atom = 133.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859616901528, Press = 0.0757467492255975 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17444.487 -17444.487 -17616.867 -17616.867 333.48167 333.48167 44261.659 44261.659 320.52585 320.52585 39000 -17449.031 -17449.031 -17618.826 -17618.826 328.48076 328.48076 44244.252 44244.252 653.69862 653.69862 Loop time of 8.73094 on 1 procs for 1000 steps with 4000 atoms Performance: 9.896 ns/day, 2.425 hours/ns, 114.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5337 | 8.5337 | 8.5337 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 0.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.68 Other | | 0.01598 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533806 ave 533806 max 533806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533806 Ave neighs/atom = 133.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852110972976, Press = 1.87370274107641 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17449.031 -17449.031 -17618.826 -17618.826 328.48076 328.48076 44244.252 44244.252 653.69862 653.69862 40000 -17443.118 -17443.118 -17617.54 -17617.54 337.43132 337.43132 44287.957 44287.957 -703.61516 -703.61516 Loop time of 8.22984 on 1 procs for 1000 steps with 4000 atoms Performance: 10.498 ns/day, 2.286 hours/ns, 121.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0391 | 8.0391 | 8.0391 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033121 | 0.033121 | 0.033121 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 1.72 Other | | 0.01561 | | | 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: 534036 ave 534036 max 534036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534036 Ave neighs/atom = 133.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900089456535, Press = 0.877254640299729 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17443.118 -17443.118 -17617.54 -17617.54 337.43132 337.43132 44287.957 44287.957 -703.61516 -703.61516 41000 -17450.981 -17450.981 -17622.5 -17622.5 331.81396 331.81396 44230.849 44230.849 709.64355 709.64355 Loop time of 8.33498 on 1 procs for 1000 steps with 4000 atoms Performance: 10.366 ns/day, 2.315 hours/ns, 119.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1423 | 8.1423 | 8.1423 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033492 | 0.033492 | 0.033492 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14354 | 0.14354 | 0.14354 | 0.0 | 1.72 Other | | 0.01559 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533842 ave 533842 max 533842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533842 Ave neighs/atom = 133.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910211375101, Press = 1.63057859569027 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.981 -17450.981 -17622.5 -17622.5 331.81396 331.81396 44230.849 44230.849 709.64355 709.64355 42000 -17444.257 -17444.257 -17617.1 -17617.1 334.3753 334.3753 44270.065 44270.065 -16.934452 -16.934452 Loop time of 8.35333 on 1 procs for 1000 steps with 4000 atoms Performance: 10.343 ns/day, 2.320 hours/ns, 119.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1599 | 8.1599 | 8.1599 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033695 | 0.033695 | 0.033695 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14408 | 0.14408 | 0.14408 | 0.0 | 1.72 Other | | 0.01564 | | | 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: 534174 ave 534174 max 534174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534174 Ave neighs/atom = 133.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893398373987, Press = 0.944195326203826 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17444.257 -17444.257 -17617.1 -17617.1 334.3753 334.3753 44270.065 44270.065 -16.934452 -16.934452 43000 -17446.129 -17446.129 -17616.962 -17616.962 330.48809 330.48809 44274.683 44274.683 -134.11001 -134.11001 Loop time of 8.74602 on 1 procs for 1000 steps with 4000 atoms Performance: 9.879 ns/day, 2.429 hours/ns, 114.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5469 | 8.5469 | 8.5469 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.69 Other | | 0.01641 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533788 ave 533788 max 533788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533788 Ave neighs/atom = 133.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895953348169, Press = 1.92827317356534 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17446.129 -17446.129 -17616.962 -17616.962 330.48809 330.48809 44274.683 44274.683 -134.11001 -134.11001 44000 -17446.025 -17446.025 -17618.674 -17618.674 334.00203 334.00203 44282.337 44282.337 -779.84282 -779.84282 Loop time of 8.58348 on 1 procs for 1000 steps with 4000 atoms Performance: 10.066 ns/day, 2.384 hours/ns, 116.503 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3862 | 8.3862 | 8.3862 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 1.71 Other | | 0.01613 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533690 ave 533690 max 533690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533690 Ave neighs/atom = 133.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967021277771, Press = 0.207407558523914 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17446.025 -17446.025 -17618.674 -17618.674 334.00203 334.00203 44282.337 44282.337 -779.84282 -779.84282 45000 -17443.888 -17443.888 -17619.952 -17619.952 340.60724 340.60724 44241.341 44241.341 764.91965 764.91965 Loop time of 8.79851 on 1 procs for 1000 steps with 4000 atoms Performance: 9.820 ns/day, 2.444 hours/ns, 113.656 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5944 | 8.5944 | 8.5944 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034965 | 0.034965 | 0.034965 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15257 | 0.15257 | 0.15257 | 0.0 | 1.73 Other | | 0.01652 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533948 ave 533948 max 533948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533948 Ave neighs/atom = 133.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99012804085, Press = 1.5657621597651 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17443.888 -17443.888 -17619.952 -17619.952 340.60724 340.60724 44241.341 44241.341 764.91965 764.91965 46000 -17449.911 -17449.911 -17621.195 -17621.195 331.35996 331.35996 44300.046 44300.046 -1804.0459 -1804.0459 Loop time of 8.16826 on 1 procs for 1000 steps with 4000 atoms Performance: 10.578 ns/day, 2.269 hours/ns, 122.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9782 | 7.9782 | 7.9782 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03254 | 0.03254 | 0.03254 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14219 | 0.14219 | 0.14219 | 0.0 | 1.74 Other | | 0.01526 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533956 ave 533956 max 533956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533956 Ave neighs/atom = 133.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038515755177, Press = 0.36398948419952 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17449.911 -17449.911 -17621.195 -17621.195 331.35996 331.35996 44300.046 44300.046 -1804.0459 -1804.0459 47000 -17445.613 -17445.613 -17618.968 -17618.968 335.36531 335.36531 44185.52 44185.52 2929.7524 2929.7524 Loop time of 8.44251 on 1 procs for 1000 steps with 4000 atoms Performance: 10.234 ns/day, 2.345 hours/ns, 118.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2491 | 8.2491 | 8.2491 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033302 | 0.033302 | 0.033302 | 0.0 | 0.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.71 Other | | 0.01558 | | | 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: 534072 ave 534072 max 534072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534072 Ave neighs/atom = 133.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046863040269, Press = 1.67875007582759 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17445.613 -17445.613 -17618.968 -17618.968 335.36531 335.36531 44185.52 44185.52 2929.7524 2929.7524 48000 -17447.082 -17447.082 -17617.058 -17617.058 328.8303 328.8303 44299.641 44299.641 -1175.9554 -1175.9554 Loop time of 7.71911 on 1 procs for 1000 steps with 4000 atoms Performance: 11.193 ns/day, 2.144 hours/ns, 129.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5362 | 7.5362 | 7.5362 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031263 | 0.031263 | 0.031263 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13707 | 0.13707 | 0.13707 | 0.0 | 1.78 Other | | 0.01458 | | | 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: 534106 ave 534106 max 534106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534106 Ave neighs/atom = 133.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064026688113, Press = 2.0758253762309 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17447.082 -17447.082 -17617.058 -17617.058 328.8303 328.8303 44299.641 44299.641 -1175.9554 -1175.9554 49000 -17454.589 -17454.589 -17624.659 -17624.659 329.01224 329.01224 44241.843 44241.843 26.610841 26.610841 Loop time of 7.82106 on 1 procs for 1000 steps with 4000 atoms Performance: 11.047 ns/day, 2.173 hours/ns, 127.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6365 | 7.6365 | 7.6365 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031611 | 0.031611 | 0.031611 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.77 Other | | 0.01468 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533610 ave 533610 max 533610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533610 Ave neighs/atom = 133.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016559910762, Press = 0.97184323354045 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17454.589 -17454.589 -17624.659 -17624.659 329.01224 329.01224 44241.843 44241.843 26.610841 26.610841 50000 -17446.93 -17446.93 -17617.52 -17617.52 330.01717 330.01717 44259.054 44259.054 304.92937 304.92937 Loop time of 7.80021 on 1 procs for 1000 steps with 4000 atoms Performance: 11.077 ns/day, 2.167 hours/ns, 128.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6166 | 7.6166 | 7.6166 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13743 | 0.13743 | 0.13743 | 0.0 | 1.76 Other | | 0.0146 | | | 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: 534204 ave 534204 max 534204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534204 Ave neighs/atom = 133.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00924014932, Press = 1.55208176696624 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17446.93 -17446.93 -17617.52 -17617.52 330.01717 330.01717 44259.054 44259.054 304.92937 304.92937 51000 -17447.782 -17447.782 -17619.262 -17619.262 331.73958 331.73958 44273.266 44273.266 -507.03202 -507.03202 Loop time of 8.25136 on 1 procs for 1000 steps with 4000 atoms Performance: 10.471 ns/day, 2.292 hours/ns, 121.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.73 Other | | 0.01543 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533786 ave 533786 max 533786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533786 Ave neighs/atom = 133.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984048191853, Press = 0.574809716595278 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17447.782 -17447.782 -17619.262 -17619.262 331.73958 331.73958 44273.266 44273.266 -507.03202 -507.03202 52000 -17447.149 -17447.149 -17619.037 -17619.037 332.52921 332.52921 44238.435 44238.435 879.50057 879.50057 Loop time of 7.92226 on 1 procs for 1000 steps with 4000 atoms Performance: 10.906 ns/day, 2.201 hours/ns, 126.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7365 | 7.7365 | 7.7365 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03173 | 0.03173 | 0.03173 | 0.0 | 0.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1391 | 0.1391 | 0.1391 | 0.0 | 1.76 Other | | 0.01492 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533866 ave 533866 max 533866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533866 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988020555462, Press = 0.565362074294881 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17447.149 -17447.149 -17619.037 -17619.037 332.52921 332.52921 44238.435 44238.435 879.50057 879.50057 53000 -17444.336 -17444.336 -17617.788 -17617.788 335.55397 335.55397 44245.285 44245.285 842.14686 842.14686 Loop time of 7.96536 on 1 procs for 1000 steps with 4000 atoms Performance: 10.847 ns/day, 2.213 hours/ns, 125.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7789 | 7.7789 | 7.7789 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031794 | 0.031794 | 0.031794 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13955 | 0.13955 | 0.13955 | 0.0 | 1.75 Other | | 0.01506 | | | 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: 533930 ave 533930 max 533930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533930 Ave neighs/atom = 133.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981876188485, Press = 1.58653926825513 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17444.336 -17444.336 -17617.788 -17617.788 335.55397 335.55397 44245.285 44245.285 842.14686 842.14686 54000 -17444.294 -17444.294 -17618.972 -17618.972 337.92699 337.92699 44275.285 44275.285 -466.74942 -466.74942 Loop time of 7.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 11.615 ns/day, 2.066 hours/ns, 134.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2597 | 7.2597 | 7.2597 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030607 | 0.030607 | 0.030607 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13416 | 0.13416 | 0.13416 | 0.0 | 1.80 Other | | 0.01412 | | | 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: 533898 ave 533898 max 533898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533898 Ave neighs/atom = 133.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949745937118, Press = 0.827565451148027 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17444.294 -17444.294 -17618.972 -17618.972 337.92699 337.92699 44275.285 44275.285 -466.74942 -466.74942 55000 -17449.504 -17449.504 -17620.278 -17620.278 330.37399 330.37399 44254.192 44254.192 33.526336 33.526336 Loop time of 7.83556 on 1 procs for 1000 steps with 4000 atoms Performance: 11.027 ns/day, 2.177 hours/ns, 127.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6514 | 7.6514 | 7.6514 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031467 | 0.031467 | 0.031467 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.76 Other | | 0.01468 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533782 ave 533782 max 533782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533782 Ave neighs/atom = 133.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940623858234, Press = 0.433431499428311 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17449.504 -17449.504 -17620.278 -17620.278 330.37399 330.37399 44254.192 44254.192 33.526336 33.526336 56000 -17444.421 -17444.421 -17616.118 -17616.118 332.15921 332.15921 44227.446 44227.446 1633.5698 1633.5698 Loop time of 8.60228 on 1 procs for 1000 steps with 4000 atoms Performance: 10.044 ns/day, 2.390 hours/ns, 116.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4068 | 8.4068 | 8.4068 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14603 | 0.14603 | 0.14603 | 0.0 | 1.70 Other | | 0.01593 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534218 ave 534218 max 534218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534218 Ave neighs/atom = 133.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950210355615, Press = 2.26422352291701 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17444.421 -17444.421 -17616.118 -17616.118 332.15921 332.15921 44227.446 44227.446 1633.5698 1633.5698 57000 -17446.806 -17446.806 -17619.225 -17619.225 333.55726 333.55726 44306.714 44306.714 -1716.6975 -1716.6975 Loop time of 7.95315 on 1 procs for 1000 steps with 4000 atoms Performance: 10.864 ns/day, 2.209 hours/ns, 125.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7671 | 7.7671 | 7.7671 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031985 | 0.031985 | 0.031985 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13908 | 0.13908 | 0.13908 | 0.0 | 1.75 Other | | 0.01492 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534098 ave 534098 max 534098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534098 Ave neighs/atom = 133.524 Neighbor list builds = 0 Dangerous builds = 0 44260.7069221051 LAMMPS calculation completed