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 = 4.05616 4.05616 4.05616 Created orthogonal box = (0 0 0) to (40.5616 40.5616 40.5616) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000496864 secs Initial system volume: 66733.9480627777 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15028.331 -15028.331 -15200.54 -15200.54 333.15 333.15 66733.948 66733.948 2756.3264 2756.3264 1000 -14828.604 -14828.604 -15009.054 -15009.054 349.09405 349.09405 68264.517 68264.517 237.37743 237.37743 Loop time of 51.4463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.291 hours/ns, 19.438 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.018 | 51.018 | 51.018 | 0.0 | 99.17 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 0.03 Comm | 0.048118 | 0.048118 | 0.048118 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34423 | 0.34423 | 0.34423 | 0.0 | 0.67 Other | | 0.02166 | | | 0.04 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: 412820 ave 412820 max 412820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412820 Ave neighs/atom = 103.205 Neighbor list builds = 1 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14828.604 -14828.604 -15009.054 -15009.054 349.09405 349.09405 68264.517 68264.517 237.37743 237.37743 2000 -14848.663 -14848.663 -15020.393 -15020.393 332.22383 332.22383 68153.867 68153.867 837.08047 837.08047 Loop time of 54.7708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.214 hours/ns, 18.258 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.433 | 54.433 | 54.433 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05423 | 0.05423 | 0.05423 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24456 | 0.24456 | 0.24456 | 0.0 | 0.45 Other | | 0.03939 | | | 0.07 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: 415882 ave 415882 max 415882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415882 Ave neighs/atom = 103.971 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14848.663 -14848.663 -15020.393 -15020.393 332.22383 332.22383 68153.867 68153.867 837.08047 837.08047 3000 -14852.342 -14852.342 -15022.35 -15022.35 328.89211 328.89211 68208.48 68208.48 -890.67419 -890.67419 Loop time of 54.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.095 | 54.095 | 54.095 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2941 | 0.2941 | 0.2941 | 0.0 | 0.54 Other | | 0.01913 | | | 0.04 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: 416602 ave 416602 max 416602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416602 Ave neighs/atom = 104.15 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14852.342 -14852.342 -15022.35 -15022.35 328.89211 328.89211 68208.48 68208.48 -890.67419 -890.67419 4000 -14845.872 -14845.872 -15021.871 -15021.871 340.48265 340.48265 68133.191 68133.191 1183.747 1183.747 Loop time of 54.6096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.169 hours/ns, 18.312 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.124 | 54.124 | 54.124 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078693 | 0.078693 | 0.078693 | 0.0 | 0.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.36763 | 0.36763 | 0.36763 | 0.0 | 0.67 Other | | 0.03957 | | | 0.07 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: 415254 ave 415254 max 415254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415254 Ave neighs/atom = 103.814 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14845.872 -14845.872 -15021.871 -15021.871 340.48265 340.48265 68133.191 68133.191 1183.747 1183.747 5000 -14846.183 -14846.183 -15018.746 -15018.746 333.83574 333.83574 68154.661 68154.661 1269.4317 1269.4317 Loop time of 54.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.182 hours/ns, 18.296 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.275 | 54.275 | 54.275 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076675 | 0.076675 | 0.076675 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 0.49 Other | | 0.03956 | | | 0.07 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: 417134 ave 417134 max 417134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417134 Ave neighs/atom = 104.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.910825798366, Press = -293.426167637754 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14846.183 -14846.183 -15018.746 -15018.746 333.83574 333.83574 68154.661 68154.661 1269.4317 1269.4317 6000 -14853.864 -14853.864 -15023.129 -15023.129 327.45359 327.45359 68127.254 68127.254 1027.2144 1027.2144 Loop time of 54.6063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.168 hours/ns, 18.313 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.037 | 54.037 | 54.037 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38083 | 0.38083 | 0.38083 | 0.0 | 0.70 Other | | 0.03937 | | | 0.07 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: 416338 ave 416338 max 416338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416338 Ave neighs/atom = 104.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94847357302, Press = 6.74205783960106 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14853.864 -14853.864 -15023.129 -15023.129 327.45359 327.45359 68127.254 68127.254 1027.2144 1027.2144 7000 -14845.234 -14845.234 -15017.916 -15017.916 334.06511 334.06511 68183.359 68183.359 529.56377 529.56377 Loop time of 54.207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.719 | 53.719 | 53.719 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28925 | 0.28925 | 0.28925 | 0.0 | 0.53 Other | | 0.07973 | | | 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 Histogra0 0 0 0 0 0 0 0 0 FullNghs: 417444 ave 417444 max 417444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417444 Ave neighs/atom = 104.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046685726381, Press = 16.6160920413168 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14890.316 -14890.316 -15041.15 -15041.15 291.79779 291.79779 67956.686 67956.686 1461.6542 1461.6542 8000 -14896.14 -14896.14 -15043.543 -15043.543 285.16137 285.16137 68015.815 68015.815 -541.52677 -541.52677 Loop time of 49.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.262 | 49.262 | 49.262 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038587 | 0.038587 | 0.038587 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31874 | 0.31874 | 0.31874 | 0.0 | 0.64 Other | | 0.04922 | | | 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: 419446 ave 419446 max 419446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419446 Ave neighs/atom = 104.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.068114206642, Press = 8.52112127336622 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14896.14 -14896.14 -15043.543 -15043.543 285.16137 285.16137 68015.815 68015.815 -541.52677 -541.52677 9000 -14888.322 -14888.322 -15041.369 -15041.369 296.07905 296.07905 67936.887 67936.887 1938.4668 1938.4668 Loop time of 48.3733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.437 hours/ns, 20.673 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.036 | 48.036 | 48.036 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27895 | 0.27895 | 0.27895 | 0.0 | 0.58 Other | | 0.02013 | | | 0.04 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: 417898 ave 417898 max 417898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417898 Ave neighs/atom = 104.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925208724161, Press = 7.45912088564772 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14888.322 -14888.322 -15041.369 -15041.369 296.07905 296.07905 67936.887 67936.887 1938.4668 1938.4668 10000 -14893.18 -14893.18 -15043.111 -15043.111 290.05198 290.05198 68035.96 68035.96 -831.1833 -831.1833 Loop time of 49.7069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.807 hours/ns, 20.118 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.302 | 49.302 | 49.302 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078034 | 0.078034 | 0.078034 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.27757 | 0.27757 | 0.27757 | 0.0 | 0.56 Other | | 0.04942 | | | 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: 419736 ave 419736 max 419736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419736 Ave neighs/atom = 104.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938586192902, Press = 0.547173101915748 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14893.18 -14893.18 -15043.111 -15043.111 290.05198 290.05198 68035.96 68035.96 -831.1833 -831.1833 11000 -14888.073 -14888.073 -15040.721 -15040.721 295.30855 295.30855 68063.932 68063.932 -1046.6295 -1046.6295 Loop time of 49.7797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.828 hours/ns, 20.089 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.373 | 49.373 | 49.373 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038692 | 0.038692 | 0.038692 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32806 | 0.32806 | 0.32806 | 0.0 | 0.66 Other | | 0.03943 | | | 0.08 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: 417776 ave 417776 max 417776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417776 Ave neighs/atom = 104.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167424682213, Press = 10.2475066324537 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14888.073 -14888.073 -15040.721 -15040.721 295.30855 295.30855 68063.932 68063.932 -1046.6295 -1046.6295 12000 -14893.131 -14893.131 -15041.966 -15041.966 287.93122 287.93122 67938.105 67938.105 1785.959 1785.959 Loop time of 49.2534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.681 hours/ns, 20.303 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.959 | 48.959 | 48.959 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19711 | 0.19711 | 0.19781 | 0.0 | 0.73 Other | | 0.0792 | | | 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: 417276 ave 417276 max 417276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417276 Ave neighs/atom = 104.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.990271410594, Press = 5.55851504314561 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14872.806 -14872.806 -15033.375 -15033.375 310.63124 310.63124 68079.256 68079.256 117.15136 117.15136 13000 -14874.022 -14874.022 -15036.204 -15036.204 313.75214 313.75214 68165.409 68165.409 -2527.0963 -2527.0963 Loop time of 49.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.651 hours/ns, 20.348 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.659 | 48.659 | 48.659 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2788 | 0.2788 | 0.2788 | 0.0 | 0.57 Other | | 0.05942 | | | 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: 417620 ave 417620 max 417620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417620 Ave neighs/atom = 104.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82331843191, Press = -4.07770272475005 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14874.022 -14874.022 -15036.204 -15036.204 313.75214 313.75214 68165.409 68165.409 -2527.0963 -2527.0963 14000 -14869.686 -14869.686 -15030.344 -15030.344 310.80392 310.80392 68047.73 68047.73 1438.2732 1438.2732 Loop time of 49.4171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.023 | 49.023 | 49.023 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07804 | 0.07804 | 0.07804 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27701 | 0.27701 | 0.27701 | 0.0 | 0.56 Other | | 0.03921 | | | 0.08 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: 415100 ave 415100 max 415100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415100 Ave neighs/atom = 103.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000452240329, Press = 3.20869385739135 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14869.686 -14869.686 -15030.344 -15030.344 310.80392 310.80392 68047.73 68047.73 1438.2732 1438.2732 15000 -14867.606 -14867.606 -15032.585 -15032.585 319.16212 319.16212 68089.337 68089.337 16.824677 16.824677 Loop time of 45.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.655 hours/ns, 21.951 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.144 | 45.144 | 45.144 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074929 | 0.074929 | 0.074929 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29833 | 0.29833 | 0.29833 | 0.0 | 0.65 Other | | 0.03931 | | | 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: 417976 ave 417976 max 417976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417976 Ave neighs/atom = 104.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004269702568, Press = 4.29896377606658 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14867.606 -14867.606 -15032.585 -15032.585 319.16212 319.16212 68089.337 68089.337 16.824677 16.824677 16000 -14868.211 -14868.211 -15030.311 -15030.311 313.59438 313.59438 68136.066 68136.066 -838.47782 -838.47782 Loop time of 48.6643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.289 | 48.289 | 48.289 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077933 | 0.077933 | 0.077933 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 0.57 Other | | 0.0192 | | | 0.04 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: 417140 ave 417140 max 417140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417140 Ave neighs/atom = 104.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164231105174, Press = 0.299954427240458 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14868.211 -14868.211 -15030.311 -15030.311 313.59438 313.59438 68136.066 68136.066 -838.47782 -838.47782 17000 -14867.326 -14867.326 -15029.396 -15029.396 313.53499 313.53499 68116.384 68116.384 -91.759214 -91.759214 Loop time of 43.4857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.079 hours/ns, 22.996 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.109 | 43.109 | 43.109 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038301 | 0.038301 | 0.038301 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29868 | 0.29868 | 0.29868 | 0.0 | 0.69 Other | | 0.03936 | | | 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: 416422 ave 416422 max 416422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416422 Ave neighs/atom = 104.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023276602688, Press = 2.74510617238086 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14867.326 -14867.326 -15029.396 -15029.396 313.53499 313.53499 68116.384 68116.384 -91.759214 -91.759214 18000 -14871.42 -14871.42 -15031.048 -15031.048 308.81067 308.81067 68200.564 68200.564 -2484.1407 -2484.1407 Loop time of 48.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.560 hours/ns, 20.486 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.526 | 48.526 | 48.526 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21128 | 0.21128 | 0.21128 | 0.0 | 0.43 Other | | 0.01933 | | | 0.04 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: 416704 ave 416704 max 416704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416704 Ave neighs/atom = 104.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986866857039, Press = -1.26517711140765 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14871.42 -14871.42 -15031.048 -15031.048 308.81067 308.81067 68200.564 68200.564 -2484.1407 -2484.1407 19000 -14867.529 -14867.529 -15032.858 -15032.858 319.84024 319.84024 68017.849 68017.849 1712.1772 1712.1772 Loop time of 46.6936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.970 hours/ns, 21.416 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 | 46.379 | 46.379 | 46.379 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037914 | 0.037914 | 0.037914 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21753 | 0.21753 | 0.21753 | 0.0 | 0.47 Other | | 0.05934 | | | 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: 415156 ave 415156 max 415156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415156 Ave neighs/atom = 103.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044666192236, Press = -0.44735979138209 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14867.529 -14867.529 -15032.858 -15032.858 319.84024 319.84024 68017.849 68017.849 1712.1772 1712.1772 20000 -14866.878 -14866.878 -15030.288 -15030.288 316.12645 316.12645 68141.254 68141.254 -839.15061 -839.15061 Loop time of 45.3326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.592 hours/ns, 22.059 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.036 | 45.036 | 45.036 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058166 | 0.058166 | 0.058166 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21911 | 0.21911 | 0.21911 | 0.0 | 0.48 Other | | 0.01938 | | | 0.04 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: 418766 ave 418766 max 418766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418766 Ave neighs/atom = 104.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078336306489, Press = 1.17667029072572 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14866.878 -14866.878 -15030.288 -15030.288 316.12645 316.12645 68141.254 68141.254 -839.15061 -839.15061 21000 -14872.202 -14872.202 -15033.532 -15033.532 312.10495 312.10495 68063.354 68063.354 470.44967 470.44967 Loop time of 40.5403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.261 hours/ns, 24.667 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.32 | 40.32 | 40.32 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038938 | 0.038938 | 0.038938 | 0.0 | 0.10 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.39 Other | | 0.02182 | | | 0.05 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: 416120 ave 416120 max 416120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416120 Ave neighs/atom = 104.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112046523104, Press = 1.15073293611561 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14872.202 -14872.202 -15033.532 -15033.532 312.10495 312.10495 68063.354 68063.354 470.44967 470.44967 22000 -14869.178 -14869.178 -15033.457 -15033.457 317.81004 317.81004 68095.823 68095.823 -277.93672 -277.93672 Loop time of 40.0092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.114 hours/ns, 24.994 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.763 | 39.763 | 39.763 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03831 | 0.03831 | 0.03831 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18892 | 0.18892 | 0.18892 | 0.0 | 0.47 Other | | 0.01933 | | | 0.05 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: 417674 ave 417674 max 417674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417674 Ave neighs/atom = 104.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122638445487, Press = -0.314776578704791 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14869.178 -14869.178 -15033.457 -15033.457 317.81004 317.81004 68095.823 68095.823 -277.93672 -277.93672 23000 -14868.351 -14868.351 -15029.757 -15029.757 312.25022 312.25022 68123.529 68123.529 -379.79532 -379.79532 Loop time of 37.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.484 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.491 | 37.491 | 37.491 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1904 | 0.1904 | 0.1904 | 0.0 | 0.50 Other | | 0.01938 | | | 0.05 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: 416682 ave 416682 max 416682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416682 Ave neighs/atom = 104.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.179896140552, Press = 0.67713057596754 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14868.351 -14868.351 -15029.757 -15029.757 312.25022 312.25022 68123.529 68123.529 -379.79532 -379.79532 24000 -14875.458 -14875.458 -15033.518 -15033.518 305.77649 305.77649 68149.312 68149.312 -1679.887 -1679.887 Loop time of 39.2209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.497 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.845 | 38.845 | 38.845 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078693 | 0.078693 | 0.078693 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23309 | 0.23309 | 0.23309 | 0.0 | 0.59 Other | | 0.06416 | | | 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: 416456 ave 416456 max 416456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416456 Ave neighs/atom = 104.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114846267968, Press = 0.794420928166116 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14875.458 -14875.458 -15033.518 -15033.518 305.77649 305.77649 68149.312 68149.312 -1679.887 -1679.887 25000 -14868.78 -14868.78 -15031.053 -15031.053 313.92741 313.92741 68105.441 68105.441 -194.03555 -194.03555 Loop time of 46.9233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.034 hours/ns, 21.311 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.544 | 46.544 | 46.544 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078894 | 0.078894 | 0.078894 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 0.60 Other | | 0.01966 | | | 0.04 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: 415746 ave 415746 max 415746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415746 Ave neighs/atom = 103.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.112972749501, Press = 0.762400394129245 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14868.78 -14868.78 -15031.053 -15031.053 313.92741 313.92741 68105.441 68105.441 -194.03555 -194.03555 26000 -14867.607 -14867.607 -15031.27 -15031.27 316.61566 316.61566 68154.734 68154.734 -1435.603 -1435.603 Loop time of 40.5458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.263 hours/ns, 24.663 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.268 | 40.268 | 40.268 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058765 | 0.058765 | 0.058765 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19968 | 0.19968 | 0.19968 | 0.0 | 0.49 Other | | 0.01952 | | | 0.05 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: 416922 ave 416922 max 416922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416922 Ave neighs/atom = 104.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989564510865, Press = -1.34261064171189 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14867.607 -14867.607 -15031.27 -15031.27 316.61566 316.61566 68154.734 68154.734 -1435.603 -1435.603 27000 -14875.967 -14875.967 -15034.528 -15034.528 306.74678 306.74678 68000.782 68000.782 1876.8862 1876.8862 Loop time of 42.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.909 hours/ns, 23.326 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.51 | 42.51 | 42.51 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059131 | 0.059131 | 0.059131 | 0.0 | 0.14 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.28147 | 0.28147 | 0.28147 | 0.0 | 0.66 Other | | 0.02048 | | | 0.05 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: 416028 ave 416028 max 416028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416028 Ave neighs/atom = 104.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011156152402, Press = -0.280875503827986 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14875.967 -14875.967 -15034.528 -15034.528 306.74678 306.74678 68000.782 68000.782 1876.8862 1876.8862 28000 -14874.464 -14874.464 -15033.22 -15033.22 307.12588 307.12588 68108.561 68108.561 -520.82496 -520.82496 Loop time of 42.7821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.884 hours/ns, 23.374 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.461 | 42.461 | 42.461 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05909 | 0.05909 | 0.05909 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.57 Other | | 0.01976 | | | 0.05 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: 418670 ave 418670 max 418670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418670 Ave neighs/atom = 104.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986418206305, Press = 1.85243736176634 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14874.464 -14874.464 -15033.22 -15033.22 307.12588 307.12588 68108.561 68108.561 -520.82496 -520.82496 29000 -14870.015 -14870.015 -15032.372 -15032.372 314.09223 314.09223 68118.408 68118.408 -629.52832 -629.52832 Loop time of 43.8344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.176 hours/ns, 22.813 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.381 | 43.381 | 43.381 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073026 | 0.073026 | 0.073026 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3411 | 0.3411 | 0.3411 | 0.0 | 0.78 Other | | 0.0395 | | | 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: 416544 ave 416544 max 416544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416544 Ave neighs/atom = 104.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967797047859, Press = -0.495224671850851 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14870.015 -14870.015 -15032.372 -15032.372 314.09223 314.09223 68118.408 68118.408 -629.52832 -629.52832 30000 -14862.708 -14862.708 -15025.443 -15025.443 314.82106 314.82106 68081.564 68081.564 1520.4299 1520.4299 Loop time of 43.6177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.116 hours/ns, 22.926 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.297 | 43.297 | 43.297 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26177 | 0.26177 | 0.26177 | 0.0 | 0.60 Other | | 0.01975 | | | 0.05 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: 416658 ave 416658 max 416658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416658 Ave neighs/atom = 104.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015716003837, Press = 1.33310617716146 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14862.708 -14862.708 -15025.443 -15025.443 314.82106 314.82106 68081.564 68081.564 1520.4299 1520.4299 31000 -14868.137 -14868.137 -15030.654 -15030.654 314.40002 314.40002 68079.663 68079.663 583.03853 583.03853 Loop time of 44.5286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.369 hours/ns, 22.457 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.145 | 44.145 | 44.145 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079807 | 0.079807 | 0.079807 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28387 | 0.28387 | 0.28387 | 0.0 | 0.64 Other | | 0.01983 | | | 0.04 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: 417908 ave 417908 max 417908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417908 Ave neighs/atom = 104.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046501700527, Press = 0.938698935314905 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14868.137 -14868.137 -15030.654 -15030.654 314.40002 314.40002 68079.663 68079.663 583.03853 583.03853 32000 -14868.374 -14868.374 -15029.615 -15029.615 311.93053 311.93053 68128.119 68128.119 -380.37788 -380.37788 Loop time of 46.6664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.356 | 46.356 | 46.356 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2316 | 0.2316 | 0.2316 | 0.0 | 0.50 Other | | 0.03971 | | | 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: 417746 ave 417746 max 417746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417746 Ave neighs/atom = 104.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.083959654346, Press = -0.434840305679469 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14868.374 -14868.374 -15029.615 -15029.615 311.93053 311.93053 68128.119 68128.119 -380.37788 -380.37788 33000 -14870.809 -14870.809 -15032.217 -15032.217 312.25434 312.25434 68110.049 68110.049 -369.82139 -369.82139 Loop time of 37.562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.434 hours/ns, 26.623 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078953 | 0.078953 | 0.078953 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22127 | 0.22127 | 0.22127 | 0.0 | 0.59 Other | | 0.0197 | | | 0.05 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: 416072 ave 416072 max 416072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416072 Ave neighs/atom = 104.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051923538431, Press = 0.311616710328363 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14870.809 -14870.809 -15032.217 -15032.217 312.25434 312.25434 68110.049 68110.049 -369.82139 -369.82139 34000 -14871.125 -14871.125 -15031.999 -15031.999 311.22098 311.22098 68136.614 68136.614 -996.47237 -996.47237 Loop time of 44.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.531 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.995 | 43.995 | 43.995 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23081 | 0.23081 | 0.23081 | 0.0 | 0.52 Other | | 0.01943 | | | 0.04 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: 416528 ave 416528 max 416528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416528 Ave neighs/atom = 104.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06089674266, Press = -1.09481762902878 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14871.125 -14871.125 -15031.999 -15031.999 311.22098 311.22098 68136.614 68136.614 -996.47237 -996.47237 35000 -14869.736 -14869.736 -15032.281 -15032.281 314.45499 314.45499 68059.624 68059.624 824.9225 824.9225 Loop time of 55.0527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.292 hours/ns, 18.164 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.611 | 54.611 | 54.611 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06921 | 0.06921 | 0.06921 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33325 | 0.33325 | 0.33325 | 0.0 | 0.61 Other | | 0.03973 | | | 0.07 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: 416362 ave 416362 max 416362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416362 Ave neighs/atom = 104.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.028823418013, Press = 1.23619778515706 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14869.736 -14869.736 -15032.281 -15032.281 314.45499 314.45499 68059.624 68059.624 824.9225 824.9225 36000 -14869.063 -14869.063 -15030.586 -15030.586 312.47549 312.47549 68172.095 68172.095 -1751.1147 -1751.1147 Loop time of 53.063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.740 hours/ns, 18.846 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.651 | 52.651 | 52.651 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07905 | 0.07905 | 0.07905 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.59 Other | | 0.02147 | | | 0.04 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: 417852 ave 417852 max 417852 min Histogram: min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419244 Ave neighs/atom = 104.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327381774319, Press = -1.69291150820646 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14937.408 -14937.408 -15063.132 -15063.132 243.22189 243.22189 67894.03 67894.03 -1491.2382 -1491.2382 37000 -14937.828 -14937.828 -15064.29 -15064.29 244.64973 244.64973 67891.75 67891.75 -1543.5821 -1543.5821 Loop time of 51.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.375 hours/ns, 19.323 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.33 | 51.33 | 51.33 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059907 | 0.059907 | 0.059907 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34097 | 0.34097 | 0.34097 | 0.0 | 0.66 Other | | 0.01974 | | | 0.04 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: 419272 ave 419272 max 419272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419272 Ave neighs/atom = 104.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3459191067, Press = -0.585303443834316 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14937.828 -14937.828 -15064.29 -15064.29 244.64973 244.64973 67891.75 67891.75 -1543.5821 -1543.5821 38000 -14933.014 -14933.014 -15063.884 -15063.884 253.17747 253.17747 67853.449 67853.449 -528.68806 -528.68806 Loop time of 48.2407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.400 hours/ns, 20.729 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.913 | 47.913 | 47.913 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039557 | 0.039557 | 0.039557 | 0.0 | 0.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.26819 | 0.26819 | 0.26819 | 0.0 | 0.56 Other | | 0.02007 | | | 0.04 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: 419576 ave 419576 max 419576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419576 Ave neighs/atom = 104.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33861259159, Press = -0.260435272450539 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14933.014 -14933.014 -15063.884 -15063.884 253.17747 253.17747 67853.449 67853.449 -528.68806 -528.68806 39000 -14932.471 -14932.471 -15063.698 -15063.698 253.86738 253.86738 67827.919 67827.919 13.317225 13.317225 Loop time of 47.0805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.078 hours/ns, 21.240 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.731 | 46.731 | 46.731 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.21082 | 0.21082 | 0.21082 | 0.0 | 0.45 Other | | 0.01964 | | | 0.04 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: 420298 ave 420298 max 420298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420298 Ave neighs/atom = 105.075 Neighbor list builds = 0 Dangerous builds = 0 67822.83928381 LAMMPS calculation completed