LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000494003 secs Initial system volume: 47241.6477695707 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13941.078 -13941.078 -14071.934 -14071.934 253.15 253.15 47241.648 47241.648 2958.821 2958.821 1000 -13800.876 -13800.876 -13936.849 -13936.849 263.04985 263.04985 47958.266 47958.266 110.68789 110.68789 Loop time of 14.185 on 1 procs for 1000 steps with 4000 atoms Performance: 6.091 ns/day, 3.940 hours/ns, 70.497 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.722 | 13.722 | 13.722 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098407 | 0.098407 | 0.098407 | 0.0 | 0.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34533 | 0.34533 | 0.34533 | 0.0 | 2.43 Other | | 0.0195 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13800.876 -13800.876 -13936.849 -13936.849 263.04985 263.04985 47958.266 47958.266 110.68789 110.68789 2000 -13812.229 -13812.229 -13942.639 -13942.639 252.2875 252.2875 47969.291 47969.291 -1089.1511 -1089.1511 Loop time of 14.6695 on 1 procs for 1000 steps with 4000 atoms Performance: 5.890 ns/day, 4.075 hours/ns, 68.168 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.134 | 14.134 | 14.134 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058612 | 0.058612 | 0.058612 | 0.0 | 0.40 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.4569 | 0.4569 | 0.4569 | 0.0 | 3.11 Other | | 0.01964 | | | 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: 341194 ave 341194 max 341194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341194 Ave neighs/atom = 85.2985 Neighbor list builds = 0 Dangeroubuilds = 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13791.715 -13791.715 -13932.274 -13932.274 271.92199 271.92199 48037.223 48037.223 -1539.9138 -1539.9138 3000 -13788.149 -13788.149 -13924.82 -13924.82 264.40005 264.40005 48027.303 48027.303 -67.534283 -67.534283 Loop time of 14.6796 on 1 procs for 1000 steps with 4000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.122 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058643 | 0.058643 | 0.058643 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3867 | 0.3867 | 0.3867 | 0.0 | 2.63 Other | | 0.07943 | | | 0.54 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: 340872 ave 340872 max 340872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340872 Ave neighs/atom = 85.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13788.149 -13788.149 -13924.82 -13924.82 264.40005 264.40005 48027.303 48027.303 -67.534283 -67.534283 4000 -13789.64 -13789.64 -13926.643 -13926.643 265.04284 265.04284 48027.363 48027.363 -208.67105 -208.67105 Loop time of 15.358 on 1 procs for 1000 steps with 4000 atoms Performance: 5.626 ns/day, 4.266 hours/ns, 65.113 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.871 | 14.871 | 14.871 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.78 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30778 | 0.30778 | 0.30778 | 0.0 | 2.00 Other | | 0.05977 | | | 0.39 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: 340820 ave 340820 max 340820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340820 Ave neighs/atom = 85.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13789.64 -13789.64 -13926.643 -13926.643 265.04284 265.04284 48027.363 48027.363 -208.67105 -208.67105 5000 -13788.805 -13788.805 -13928.622 -13928.622 270.48557 270.48557 48004.962 48004.962 151.93999 151.93999 Loop time of 15.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 5.753 ns/day, 4.172 hours/ns, 66.583 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.542 | 14.542 | 14.542 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33829 | 0.33829 | 0.33829 | 0.0 | 2.25 Other | | 0.01932 | | | 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: 340758 ave 340758 max 340758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340758 Ave neighs/atom = 85.1895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 277.275228877199, Press = 150.541014244814 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13788.805 -13788.805 -13928.622 -13928.622 270.48557 270.48557 48004.962 48004.962 151.93999 151.93999 6000 -13788.432 -13788.432 -13929.228 -13929.228 272.37934 272.37934 48008.028 48008.028 -223.46726 -223.46726 Loop time of 14.2441 on 1 procs for 1000 steps with 4000 atoms Performance: 6.066 ns/day, 3.957 hours/ns, 70.205 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048801 | 0.048801 | 0.048801 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33633 | 0.33633 | 0.33633 | 0.0 | 2.36 Other | | 0.04976 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340852 ave 340852 max 340852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340852 Ave neighs/atom = 85.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819486965127, Press = -6.53852008969037 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13788.432 -13788.432 -13929.228 -13929.228 272.37934 272.37934 48008.028 48008.028 -223.46726 -223.46726 7000 -13790.301 -13790.301 -13930.426 -13930.426 271.08069 271.08069 47992.288 47992.288 342.27665 342.27665 Loop time of 14.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 6.057 ns/day, 3.962 hours/ns, 70.110 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33011 | 0.33011 | 0.33011 | 0.0 | 2.31 Other | | 0.0394 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340842 ave 340842 max 340842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340842 Ave neighs/atom = 85.2105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222431728429, Press = -1.73848900752095 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13790.301 -13790.301 -13930.426 -13930.426 271.08069 271.08069 47992.288 47992.288 342.27665 342.27665 8000 -13788.478 -13788.478 -13929.114 -13929.114 272.0706 272.0706 48001.848 48001.848 87.954877 87.954877 Loop time of 14.3069 on 1 procs for 1000 steps with 4000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.896 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.821 | 13.821 | 13.821 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059199 | 0.059199 | 0.059199 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38696 | 0.38696 | 0.38696 | 0.0 | 2.70 Other | | 0.03977 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340856 ave 340856 max 340856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340856 Ave neighs/atom = 85.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950999344147, Press = 11.7827884032366 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13788.478 -13788.478 -13929.114 -13929.114 272.0706 272.0706 48001.848 48001.848 87.954877 87.954877 9000 -13786.596 -13786.596 -13928.294 -13928.294 274.12553 274.12553 48045.474 48045.474 -961.31368 -961.31368 Loop time of 14.1786 on 1 procs for 1000 steps with 4000 atoms Performance: 6.094 ns/day, 3.938 hours/ns, 70.529 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082866 | 0.082866 | 0.082866 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28589 | 0.28589 | 0.28589 | 0.0 | 2.02 Other | | 0.05976 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341016 ave 341016 max 341016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341016 Ave neighs/atom = 85.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001657558975, Press = 9.88082415298429 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13786.596 -13786.596 -13928.294 -13928.294 274.12553 274.12553 48045.474 48045.474 -961.31368 -961.31368 10000 -13788.845 -13788.845 -13928.026 -13928.026 269.25571 269.25571 47988.831 47988.831 668.76267 668.76267 Loop time of 14.069 on 1 procs for 1000 steps with 4000 atoms Performance: 6.141 ns/day, 3.908 hours/ns, 71.078 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.53 | 13.53 | 13.53 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078605 | 0.078605 | 0.078605 | 0.0 | 0.56 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.44075 | 0.44075 | 0.44075 | 0.0 | 3.13 Other | | 0.01928 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340732 ave 340732 max 340732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340732 Ave neighs/atom = 85.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.002051810662, Press = 10.685040246216 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13788.845 -13788.845 -13928.026 -13928.026 269.25571 269.25571 47988.831 47988.831 668.76267 668.76267 11000 -13790.658 -13790.658 -13931.069 -13931.069 271.63453 271.63453 47995.868 47995.868 -29.6777 -29.6777 Loop time of 14.054 on 1 procs for 1000 steps with 4000 atoms Performance: 6.148 ns/day, 3.904 hours/ns, 71.154 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038834 | 0.038834 | 0.038834 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37221 | 0.37221 | 0.37221 | 0.0 | 2.65 Other | | 0.03968 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340982 ave 340982 max 340982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340982 Ave neighs/atom = 85.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907173448407, Press = 0.396899281693519 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13790.658 -13790.658 -13931.069 -13931.069 271.63453 271.63453 47995.868 47995.868 -29.6777 -29.6777 12000 -13787.909 -13787.909 -13929.226 -13929.226 273.38701 273.38701 47981.628 47981.628 611.52502 611.52502 Loop time of 13.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 6.309 ns/day, 3.804 hours/ns, 73.026 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079245 | 0.079245 | 0.079245 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26297 | 0.26297 | 0.26297 | 0.0 | 1.92 Other | | 0.05959 | | | 0.44 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: 340950 ave 340950 max 340950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340950 Ave neighs/atom = 85.2375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172430316349, Press = -2.03706681799518 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13787.909 -13787.909 -13929.226 -13929.226 273.38701 273.38701 47981.628 47981.628 611.52502 611.52502 13000 -13786.054 -13786.054 -13931.793 -13931.793 281.94056 281.94056 47977.737 47977.737 506.0298 506.0298 Loop time of 14.602 on 1 procs for 1000 steps with 4000 atoms Performance: 5.917 ns/day, 4.056 hours/ns, 68.484 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.102 | 14.102 | 14.102 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058805 | 0.058805 | 0.058805 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42148 | 0.42148 | 0.42148 | 0.0 | 2.89 Other | | 0.01935 | | | 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: 340894 ave 340894 max 340894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340894 Ave neighs/atom = 85.2235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.262895616869, Press = -5.63905748048934 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13786.054 -13786.054 -13931.793 -13931.793 281.94056 281.94056 47977.737 47977.737 506.0298 506.0298 14000 -13788.184 -13788.184 -13930.337 -13930.337 275.00334 275.00334 47961.368 47961.368 1328.1891 1328.1891 Loop time of 13.7451 on 1 procs for 1000 steps with 4000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.753 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.365 | 13.365 | 13.365 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07887 | 0.07887 | 0.07887 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28118 | 0.28118 | 0.28118 | 0.0 | 2.05 Other | | 0.02029 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341016 ave 341016 max 341016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341016 Ave neighs/atom = 85.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391642003031, Press = -4.86010286510316 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13788.184 -13788.184 -13930.337 -13930.337 275.00334 275.00334 47961.368 47961.368 1328.1891 1328.1891 15000 -13785.102 -13785.102 -13929.247 -13929.247 278.85713 278.85713 47999.842 47999.842 424.37009 424.37009 Loop time of 14.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 6.043 ns/day, 3.971 hours/ns, 69.946 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.869 | 13.869 | 13.869 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098839 | 0.098839 | 0.098839 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28999 | 0.28999 | 0.28999 | 0.0 | 2.03 Other | | 0.03932 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340966 ave 340966 max 340966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340966 Ave neighs/atom = 85.2415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293516981951, Press = -0.75667266421464 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13785.102 -13785.102 -13929.247 -13929.247 278.85713 278.85713 47999.842 47999.842 424.37009 424.37009 16000 -13788.291 -13788.291 -13929.2 -13929.2 272.59821 272.59821 47978.339 47978.339 802.58156 802.58156 Loop time of 15.9287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.424 ns/day, 4.425 hours/ns, 62.780 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.354 | 15.354 | 15.354 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09935 | 0.09935 | 0.09935 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39519 | 0.39519 | 0.39519 | 0.0 | 2.48 Other | | 0.0799 | | | 0.50 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: 340860 ave 340860 max 340860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340860 Ave neighs/atom = 85.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424918798236, Press = 0.354776944635895 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13788.291 -13788.291 -13929.2 -13929.2 272.59821 272.59821 47978.339 47978.339 802.58156 802.58156 17000 -13784.572 -13784.572 -13927.867 -13927.867 277.21359 277.21359 47956.219 47956.219 1986.3081 1986.3081 Loop time of 16.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 5.339 ns/day, 4.496 hours/ns, 61.788 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55356 | 0.55356 | 0.55356 | 0.0 | 3.42 Other | | 0.03973 | | | 0.25 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: 340982 ave 340982 max 340982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340982 Ave neighs/atom = 85.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463741215679, Press = 3.28619388463687 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13784.572 -13784.572 -13927.867 -13927.867 277.21359 277.21359 47956.219 47956.219 1986.3081 1986.3081 18000 -13786.322 -13786.322 -13925.783 -13925.783 269.7969 269.7969 47964.97 47964.97 1830.7748 1830.7748 Loop time of 15.2107 on 1 procs for 1000 steps with 4000 atoms Performance: 5.680 ns/day, 4.225 hours/ns, 65.743 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.687 | 14.687 | 14.687 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099268 | 0.099268 | 0.099268 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40448 | 0.40448 | 0.40448 | 0.0 | 2.66 Other | | 0.01963 | | | 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: 340866 ave 340866 max 340866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340866 Ave neighs/atom = 85.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460984162622, Press = 1.33674324951198 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13786.322 -13786.322 -13925.783 -13925.783 269.7969 269.7969 47964.97 47964.97 1830.7748 1830.7748 19000 -13787.936 -13787.936 -13928.07 -13928.07 271.09944 271.09944 47985.491 47985.491 1080.1955 1080.1955 Loop time of 14.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 5.878 ns/day, 4.083 hours/ns, 68.037 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1196 | 0.1196 | 0.1196 | 0.0 | 0.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33197 | 0.33197 | 0.33197 | 0.0 | 2.26 Other | | 0.01956 | | | 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: 340842 ave 340842 max 340842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340842 Ave neighs/atom = 85.2105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.472870823702, Press = 2.55778958080009 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13787.936 -13787.936 -13928.07 -13928.07 271.09944 271.09944 47985.491 47985.491 1080.1955 1080.1955 20000 -13789.181 -13789.181 -13930.75 -13930.75 273.87434 273.87434 47961.241 47961.241 1297.5517 1297.5517 Loop time of 14.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 6.091 ns/day, 3.940 hours/ns, 70.503 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.758 | 13.758 | 13.758 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32494 | 0.32494 | 0.32494 | 0.0 | 2.29 Other | | 0.06157 | | | 0.43 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: 340814 ave 340814 max 340814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340814 Ave neighs/atom = 85.2035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.581821629553, Press = 3.49567898990184 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13789.181 -13789.181 -13930.75 -13930.75 273.87434 273.87434 47961.241 47961.241 1297.5517 1297.5517 21000 -13783.74 -13783.74 -13925.338 -13925.338 273.93024 273.93024 47988.586 47988.586 1118.5959 1118.5959 Loop time of 13.648 on 1 procs for 1000 steps with 4000 atoms Performance: 6.331 ns/day, 3.791 hours/ns, 73.271 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.147 | 13.147 | 13.147 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 1.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32231 | 0.32231 | 0.32231 | 0.0 | 2.36 Other | | 0.03933 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341038 ave 341038 max 341038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341038 Ave neighs/atom = 85.2595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.605092275141, Press = 1.8698125264513 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13783.74 -13783.74 -13925.338 -13925.338 273.93024 273.93024 47988.586 47988.586 1118.5959 1118.5959 22000 -13788.938 -13788.938 -13930.742 -13930.742 274.33002 274.33002 47987.418 47987.418 562.44203 562.44203 Loop time of 14.8044 on 1 procs for 1000 steps with 4000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.548 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059418 | 0.059418 | 0.059418 | 0.0 | 0.40 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36204 | 0.36204 | 0.36204 | 0.0 | 2.45 Other | | 0.03966 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340856 ave 340856 max 340856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340856 Ave neighs/atom = 85.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579184736569, Press = -0.625474398371127 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13788.938 -13788.938 -13930.742 -13930.742 274.33002 274.33002 47987.418 47987.418 562.44203 562.44203 23000 -13786.775 -13786.775 -13927.7 -13927.7 272.6291 272.6291 48017.807 48017.807 107.05536 107.05536 Loop time of 14.8181 on 1 procs for 1000 steps with 4000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.485 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069794 | 0.069794 | 0.069794 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44338 | 0.44338 | 0.44338 | 0.0 | 2.99 Other | | 0.0597 | | | 0.40 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: 340944 ave 340944 max 340944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340944 Ave neighs/atom = 85.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486191415699, Press = -3.01790923100336 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13786.775 -13786.775 -13927.7 -13927.7 272.6291 272.6291 48017.807 48017.807 107.05536 107.05536 24000 -13791.309 -13791.309 -13932.94 -13932.94 273.99509 273.99509 47980.71 47980.71 424.01806 424.01806 Loop time of 14.1225 on 1 procs for 1000 steps with 4000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.809 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.641 | 13.641 | 13.641 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28235 | 0.28235 | 0.28235 | 0.0 | 2.00 Other | | 0.07972 | | | 0.56 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: 340844 ave 340844 max 340844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340844 Ave neighs/atom = 85.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416071561491, Press = -0.747731477940875 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13791.309 -13791.309 -13932.94 -13932.94 273.99509 273.99509 47980.71 47980.71 424.01806 424.01806 25000 -13788.166 -13788.166 -13930.506 -13930.506 275.36658 275.36658 47964.565 47964.565 1475.3469 1475.3469 Loop time of 14.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 6.161 ns/day, 3.896 hours/ns, 71.307 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039819 | 0.039819 | 0.039819 | 0.0 | 0.28 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26245 | 0.26245 | 0.26245 | 0.0 | 1.87 Other | | 0.05001 | | | 0.36 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: 341108 ave 341108 max 341108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341108 Ave neighs/atom = 85.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406834068478, Press = 1.07071642430361 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13788.166 -13788.166 -13930.506 -13930.506 275.36658 275.36658 47964.565 47964.565 1475.3469 1475.3469 26000 -13790.532 -13790.532 -13930.594 -13930.594 270.95981 270.95981 47980.701 47980.701 670.22876 670.22876 Loop time of 14.2378 on 1 procs for 1000 steps with 4000 atoms Performance: 6.068 ns/day, 3.955 hours/ns, 70.236 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.748 | 13.748 | 13.748 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 1.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30303 | 0.30303 | 0.30303 | 0.0 | 2.13 Other | | 0.03956 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341110 ave 341110 max 341110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341110 Ave neighs/atom = 85.2775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387763273936, Press = 1.22143675565335 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13790.532 -13790.532 -13930.594 -13930.594 270.95981 270.95981 47980.701 47980.701 670.22876 670.22876 27000 -13783.033 -13783.033 -13928.549 -13928.549 281.51229 281.51229 47965.512 47965.512 1637.6356 1637.6356 Loop time of 13.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 6.284 ns/day, 3.819 hours/ns, 72.733 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098414 | 0.098414 | 0.098414 | 0.0 | 0.72 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.45281 | 0.45281 | 0.45281 | 0.0 | 3.29 Other | | 0.01941 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340968 ave 340968 max 340968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340968 Ave neighs/atom = 85.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418539054975, Press = -0.362621440717804 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13783.033 -13783.033 -13928.549 -13928.549 281.51229 281.51229 47965.512 47965.512 1637.6356 1637.6356 28000 -13789.368 -13789.368 -13932.707 -13932.707 277.29927 277.29927 47915.107 47915.107 2619.1633 2619.1633 Loop time of 13.3523 on 1 procs for 1000 steps with 4000 atoms Performance: 6.471 ns/day, 3.709 hours/ns, 74.893 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079138 | 0.079138 | 0.079138 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34245 | 0.34245 | 0.34245 | 0.0 | 2.56 Other | | 0.01976 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341008 ave 341008 max 341008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341008 Ave neighs/atom = 85.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464582758983, Press = -0.110741579576435 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13789.368 -13789.368 -13932.707 -13932.707 277.29927 277.29927 47915.107 47915.107 2619.1633 2619.1633 29000 -13785.953 -13785.953 -13928.469 -13928.469 275.70592 275.70592 47973.984 47973.984 1234.7484 1234.7484 Loop time of 13.4486 on 1 procs for 1000 steps with 4000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.357 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.865 | 12.865 | 12.865 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38352 | 0.38352 | 0.38352 | 0.0 | 2.85 Other | | 0.05985 | | | 0.45 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: 341290 ave 341290 max 341290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341290 Ave neighs/atom = 85.3225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444106485598, Press = 0.639496307928051 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13785.953 -13785.953 -13928.469 -13928.469 275.70592 275.70592 47973.984 47973.984 1234.7484 1234.7484 30000 -13791.429 -13791.429 -13931.987 -13931.987 271.91899 271.91899 47990.753 47990.753 215.35159 215.35159 Loop time of 13.2769 on 1 procs for 1000 steps with 4000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.319 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13956 | 0.13956 | 0.13956 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32175 | 0.32175 | 0.32175 | 0.0 | 2.42 Other | | 0.01951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340950 ave 340950 max 340950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340950 Ave neighs/atom = 85.2375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37037139399, Press = 0.327803093134791 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13791.429 -13791.429 -13931.987 -13931.987 271.91899 271.91899 47990.753 47990.753 215.35159 215.35159 31000 -13789.276 -13789.276 -13928.266 -13928.266 268.88399 268.88399 47952.756 47952.756 2079.6972 2079.6972 Loop time of 12.505 on 1 procs for 1000 steps with 4000 atoms Performance: 6.909 ns/day, 3.474 hours/ns, 79.968 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069695 | 0.069695 | 0.069695 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33435 | 0.33435 | 0.33435 | 0.0 | 2.67 Other | | 0.03985 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340894 ave 340894 max 340894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340894 Ave neighs/atom = 85.2235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.336480656416, Press = 2.48376470367674 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13789.276 -13789.276 -13928.266 -13928.266 268.88399 268.88399 47952.756 47952.756 2079.6972 2079.6972 32000 -13787.314 -13787.314 -13930.411 -13930.411 276.83 276.83 48014.583 48014.583 -95.046453 -95.046453 Loop time of 12.1721 on 1 procs for 1000 steps with 4000 atoms Performance: 7.098 ns/day, 3.381 hours/ns, 82.155 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 | 11.842 | 11.842 | 11.842 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039078 | 0.039078 | 0.039078 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2713 | 0.2713 | 0.2713 | 0.0 | 2.23 Other | | 0.01942 | | | 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: 341044 ave 341044 max 341044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341044 Ave neighs/atom = 85.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.25733171383, Press = 2.17558961797229 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13787.314 -13787.314 -13930.411 -13930.411 276.83 276.83 48014.583 48014.583 -95.046453 -95.046453 33000 -13790.935 -13790.935 -13930.647 -13930.647 270.28156 270.28156 47982.419 47982.419 700.86389 700.86389 Loop time of 13.3448 on 1 procs for 1000 steps with 4000 atoms Performance: 6.474 ns/day, 3.707 hours/ns, 74.936 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.942 | 12.942 | 12.942 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099216 | 0.099216 | 0.099216 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28444 | 0.28444 | 0.28444 | 0.0 | 2.13 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340834 ave 340834 max 340834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340834 Ave neighs/atom = 85.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.243534695111, Press = 1.32478462629911 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13790.935 -13790.935 -13930.647 -13930.647 270.28156 270.28156 47982.419 47982.419 700.86389 700.86389 34000 -13788.796 -13788.796 -13929.51 -13929.51 272.22106 272.22106 47974.933 47974.933 1264.1016 1264.1016 Loop time of 9.10293 on 1 procs for 1000 steps with 4000 atoms Performance: 9.491 ns/day, 2.529 hours/ns, 109.855 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 | 11.382 | 11.382 | 11.382 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068937 | 0.068937 | 0.068937 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26042 | 0.26042 | 0.26042 | 0.0 | 2.22 Other | | 0.03973 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339620 ave 339620 max 339620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339620 Ave neighs/atom = 84.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205847555515, Press = -1.78469185176623 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13731.264 -13731.264 -13899.387 -13899.387 325.24599 325.24599 48164.604 48164.604 -161.40544 -161.40544 35000 -13719.818 -13719.818 -13894.264 -13894.264 337.47774 337.47774 48149.366 48149.366 1188.3677 1188.3677 Loop time of 13.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.008 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058951 | 0.058951 | 0.058951 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30138 | 0.30138 | 0.30138 | 0.0 | 2.29 Other | | 0.01978 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 84.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212633819611, Press = -2.27845836901177 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13719.818 -13719.818 -13894.264 -13894.264 337.47774 337.47774 48149.366 48149.366 1188.3677 1188.3677 36000 -13724.491 -13724.491 -13896.949 -13896.949 333.63291 333.63291 48175.617 48175.617 -97.603185 -97.603185 Loop time of 9.77372 on 1 procs for 1000 steps with 4000 atoms Performance: 8.840 ns/day, 2.715 hours/ns, 102.315 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4534 | 9.4534 | 9.4534 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22174 | 0.22174 | 0.22174 | 0.0 | 2.27 Other | | 0.01952 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339608 ave 339608 max 339608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339608 Av = 85.2505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.25621145176, Press = 1.95143950964871 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13786.674 -13786.674 -13927.435 -13927.435 272.31147 272.31147 47997.14 47997.14 648.24187 648.24187 37000 -13789.315 -13789.315 -13932.628 -13932.628 277.24718 277.24718 47989.738 47989.738 124.22731 124.22731 Loop time of 12.2406 on 1 procs for 1000 steps with 4000 atoms Performance: 7.058 ns/day, 3.400 hours/ns, 81.695 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 | 11.732 | 11.732 | 11.732 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40952 | 0.40952 | 0.40952 | 0.0 | 3.35 Other | | 0.0595 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340908 ave 340908 max 340908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340908 Ave neighs/atom = 85.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252566843718, Press = 0.847878636687418 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13789.315 -13789.315 -13932.628 -13932.628 277.24718 277.24718 47989.738 47989.738 124.22731 124.22731 38000 -13789.314 -13789.314 -13929.894 -13929.894 271.96254 271.96254 47998.387 47998.387 310.8586 310.8586 Loop time of 11.0581 on 1 procs for 1000 steps with 4000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.431 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.817 | 10.817 | 10.817 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04001 | 0.04001 | 0.04001 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 1.64 Other | | 0.01943 | | | 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: 341084 ave 341084 max 341084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341084 Ave neighs/atom = 85.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.288461763541, Press = 0.266547740554306 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13789.314 -13789.314 -13929.894 -13929.894 271.96254 271.96254 47998.387 47998.387 310.8586 310.8586 39000 -13788.317 -13788.317 -13927.94 -13927.94 270.1109 270.1109 48023.418 48023.418 -282.45733 -282.45733 Loop time of 11.9592 on 1 procs for 1000 steps with 4000 atoms Performance: 7.225 ns/day, 3.322 hours/ns, 83.618 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 | 11.56 | 11.56 | 11.56 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07917 | 0.07917 | 0.07917 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28068 | 0.28068 | 0.28068 | 0.0 | 2.35 Other | | 0.03941 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340854 ave 340854 max 340854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340854 Ave neighs/atom = 85.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291085799313, Press = 0.79145367875139 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13788.317 -13788.317 -13927.94 -13927.94 270.1109 270.1109 48023.418 48023.418 -282.45733 -282.45733 40000 -13785.036 -13785.036 -13924.925 -13924.925 270.62577 270.62577 48005.865 48005.865 869.19404 869.19404 Loop time of 11.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.832 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 1.02 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 2.45 Other | | 0.03962 | | | 0.36 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: 340844 ave 340844 max 340844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340844 Ave neighs/atom = 85.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326462808448, Press = 2.93985357251148 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13785.036 -13785.036 -13924.925 -13924.925 270.62577 270.62577 48005.865 48005.865 869.19404 869.19404 41000 -13790.379 -13790.379 -13930.014 -13930.014 270.13342 270.13342 48029.921 48029.921 -722.71023 -722.71023 Loop time of 10.1427 on 1 procs for 1000 steps with 4000 atoms Performance: 8.518 ns/day, 2.817 hours/ns, 98.593 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7378 | 9.7378 | 9.7378 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 1.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26616 | 0.26616 | 0.26616 | 0.0 | 2.62 Other | | 0.01946 | | | 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: 340812 ave 340812 max 340812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340812 Ave neighs/atom = 85.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.35859027238, Press = 1.79981759167936 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13790.379 -13790.379 -13930.014 -13930.014 270.13342 270.13342 48029.921 48029.921 -722.71023 -722.71023 42000 -13788.396 -13788.396 -13927.72 -13927.72 269.53158 269.53158 48040.007 48040.007 -684.17682 -684.17682 Loop time of 9.85363 on 1 procs for 1000 steps with 4000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.485 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5152 | 9.5152 | 9.5152 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24003 | 0.24003 | 0.24003 | 0.0 | 2.44 Other | | 0.03954 | | | 0.40 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: 340880 ave 340880 max 340880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340880 Ave neighs/atom = 85.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346397821004, Press = 0.713860185176552 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13788.396 -13788.396 -13927.72 -13927.72 269.53158 269.53158 48040.007 48040.007 -684.17682 -684.17682 43000 -13791.973 -13791.973 -13931.184 -13931.184 269.31288 269.31288 48049.496 48049.496 -1277.6571 -1277.6571 Loop time of 10.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 7.906 ns/day, 3.036 hours/ns, 91.506 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18088 | 0.18088 | 0.18088 | 0.0 | 1.66 Other | | 0.01919 | | | 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: 340748 ave 340748 max 340748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340748 Ave neighs/atom = 85.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290800078719, Press = 0.71286700064869 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13791.973 -13791.973 -13931.184 -13931.184 269.31288 3895.439 326.09957 326.09957 48187.219 48187.219 -239.53261 -239.53261 44000 -13720.764 -13720.764 -13895.793 -13895.793 338.60539 338.60539 48151.92 48151.92 825.85315 825.85315 Loop time of 11.1784 on 1 procs for 1000 steps with 4000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.458 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058618 | 0.058618 | 0.058618 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23283 | 0.23283 | 0.23283 | 0.0 | 2.08 Other | | 0.01945 | | | 0.17 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: 339716 ave 339716 max 339716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339716 Ave neighs/atom = 84.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135339619335, Press = -0.567140035024402 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13720.764 -13720.764 -13895.793 -13895.793 338.60539 338.60539 48151.92 48151.92 825.85315 825.85315 45000 -13727.693 -13727.693 -13895.209 -13895.209 324.07103 324.07103 48208.01 48208.01 -1004.8846 -1004.8846 Loop time of 9.26552 on 1 procs for 1000 steps with 4000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.927 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.026 | 9.026 | 9.026 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 1.74 Other | | 0.03939 | | | 0.43 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: 339774 ave 339774 max 339774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339774 Ave neighs/atom = 84.9435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160874306696, Press = -2.29988082662292 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13727.693 -13727.693 -13895.209 -13895.209 324.07103 324.07103 48208.01 48208.01 -1004.8846 -1004.8846 46000 -13728.743 -13728.743 -13899.772 -13899.772 330.86702 330.86702 48126.24 48126.24 988.26563 988.26563 Loop time of 10.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 7.994 ns/day, 3.002 hours/ns, 92.527 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 1.10 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.3043 | 0.3043 | 0.3043 | 0.0 | 2.82 Other | | 0.03969 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339560 ave 339560 max 339560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339560 Ave neighs/atom = 84.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140709771912, Press = -1.50085032924667 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13728.743 -13728.743 -13899.772 -13899.772 330.86702 330.86702 48126.24 48126.24 988.26563 988.26563 47000 -13723.448 -13723.448 -13896.589 -13896.589 334.95386 334.95386 48209.13 48209.13 -1188.1363 -1188.1363 Loop time of 9.37293 on 1 procs for 1000 steps with 4000 atoms Performance: 9.218 ns/day, 2.604 hours/ns, 106.690 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0833 | 9.0833 | 9.0833 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.231 | 0.231 | 0.231 | 0.0 | 2.46 Other | | 0.01984 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340004 ave 340004 max 340004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340004 Ave neighs/atom = 85.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107367094525, Press = -0.701580497957705 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13723.448 -13723.448 -13896.589 -13896.589 334.95386 334.95386 48209.13 48209.13 -1188.1363 -1188.1363 48000 -13727.21 -13727.21 -13900.278 -13900.278 334.81119 334.81119 48097.163 48097.163 1912.601 1912.601 Loop time of 8.73785 on 1 procs for 1000 steps with 4000 atoms Performance: 9.888 ns/day, 2.427 hours/ns, 114.445 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4956 | 8.4956 | 8.4956 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059991 | 0.059991 | 0.059991 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 1.86 Other | | 0.01947 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 84.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122951091961, Press = -1.40453888251162 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13727.21 -13727.21 -13900.278 -13900.278 334.81119 334.81119 48097.163 48097.163 1912.601 1912.601 49000 -13721.777 -13721.777 -13898.199 -13898.199 341.3006 341.3006 48171.506 48171.506 -70.26886 -70.26886 Loop time of 9.36451 on 1 procs for 1000 steps with 4000 atoms Performance: 9.226 ns/day, 2.601 hours/ns, 106.786 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0238 | 9.0238 | 9.0238 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058539 | 0.058539 | 0.058539 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24213 | 0.24213 | 0.24213 | 0.0 | 2.59 Other | | 0.04001 | | | 0.43 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: 339938 ave 339938 max 339938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339938 Ave neighs/atom = 84.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144015666667, Press = -0.477584028735524 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13721.777 -13721.777 -13898.199 -13898.199 341.3006 341.3006 48171.506 48171.506 -70.26886 -70.26886 50000 -13723.756 -13723.756 -13895.492 -13895.492 332.23559 332.23559 48165.536 48165.536 423.98138 423.98138 Loop time of 8.90562 on 1 procs for 1000 steps with 4000 atoms Performance: 9.702 ns/day, 2.474 hours/ns, 112.289 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6261 | 8.6261 | 8.6261 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 2.26 Other | | 0.01958 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339690 ave 339690 max 339690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339690 Ave neighs/atom = 84.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094207588154, Press = -0.787759382798517 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13723.756 -13723.756 -13895.492 -13895.492 332.23559 332.23559 48165.536 48165.536 423.98138 423.98138 51000 -13728.333 -13728.333 -13900.348 -13900.348 332.77549 332.77549 48140.864 48140.864 615.17604 615.17604 Loop time of 9.90276 on 1 procs for 1000 steps with 4000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.982 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.565 | 9.565 | 9.565 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058246 | 0.058246 | 0.058246 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26012 | 0.26012 | 0.26012 | 0.0 | 2.63 Other | | 0.01934 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339660 ave 339660 max 339660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339660 Ave neighs/atom = 84.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.104499165382, Press = -2.42649848896644 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13728.333 -13728.333 -13900.348 -13900.348 332.77549 332.77549 48140.864 48140.864 615.17604 615.17604 52000 -13724.115 -13724.115 -13896.196 -13896.196 332.90229 332.90229 48147.694 48147.694 602.25633 602.25633 Loop time of 8.62714 on 1 procs for 1000 steps with 4000 atoms Performance: 10.015 ns/day, 2.396 hours/ns, 115.913 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2782 | 8.2782 | 8.2782 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29081 | 0.29081 | 0.29081 | 0.0 | 3.37 Other | | 0.01939 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339794 ave 339794 max 339794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339794 Ave neighs/atom = 84.9485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.090155233838, Press = 0.315019533230834 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13724.115 -13724.115 -13896.196 -13896.196 332.90229 332.90229 48147.694 48147.694 602.25633 602.25633 53000 -13729.206 -13729.206 -13899.53 -13899.53 329.50335 329.50335 48163.633 48163.633 -333.37201 -333.37201 Loop time of 8.26041 on 1 procs for 1000 steps with 4000 atoms Performance: 10.460 ns/day, 2.295 hours/ns, 121.059 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.923 | 7.923 | 7.923 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078747 | 0.078747 | 0.078747 | 0.0 | 0.95 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23925 | 0.23925 | 0.23925 | 0.0 | 2.90 Other | | 0.01937 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 84.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043625808436, Press = -1.71517244674966 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13729.206 -13729.206 -13899.53 -13899.53 329.50335 329.50335 48163.633 48163.633 -333.37201 -333.37201 54000 -13723.498 -13723.498 -13898.988 -13898.988 339.49668 339.49668 48165.537 48165.537 -98.721467 -98.721467 Loop time of 8.8221 on 1 procs for 1000 steps with 4000 atoms Performance: 9.794 ns/day, 2.451 hours/ns, 113.352 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5238 | 8.5238 | 8.5238 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078583 | 0.078583 | 0.078583 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20021 | 0.20021 | 0.20021 | 0.0 | 2.27 Other | | 0.0195 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339838 ave 339838 max 339838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339838 Ave neighs/atom = 84.9595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012881412046, Press = -0.393430246732058 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13723.498 -13723.498 -13898.988 -13898.988 339.49668 339.49668 48165.537 48165.537 -98.721467 -98.721467 55000 -13725.638 -13725.638 -13894.545 -13894.545 326.76233 326.76233 48197.723 48197.723 -616.74995 -616.74995 Loop time of 8.81641 on 1 procs for 1000 steps with 4000 atoms Performance: 9.800 ns/day, 2.449 hours/ns, 113.425 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4641 | 8.4641 | 8.4641 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091306 | 0.091306 | 0.091306 | 0.0 | 1.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2412 | 0.2412 | 0.2412 | 0.0 | 2.74 Other | | 0.01975 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339832 ave 339832 max 339832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339832 Ave neighs/atom = 84.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019513652515, Press = -1.31062353393646 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13725.638 -13725.638 -13894.545 -13894.545 326.76233 326.76233 48197.723 48197.723 -616.74995 -616.74995 56000 -13724.895 -13724.895 -13895.368 -13895.368 329.79111 329.79111 48134.008 48134.008 1306.6581 1306.6581 Loop time of 8.71809 on 1 procs for 1000 steps with 4000 atoms Performance: 9.910 ns/day, 2.422 hours/ns, 114.704 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4768 | 8.4768 | 8.4768 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.45 Output | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.02 Modify | 0.18114 | 0.18114 | 0.18114 | 0.0 | 2.08 Other | | 0.01965 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339588 ave 339588 max 339588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339588 Ave neighs/atom = 84.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012566912654, Press = -0.938523641027321 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13724.895 -13724.895 -13895.368 -13895.368 329.79111 329.79111 48134.008 48134.008 1306.6581 1306.6581 57000 -13727.547 -13727.547 -13901.069 -13901.069 335.68905 335.68905 48149.817 48149.817 -22.73117 -22.73117 Loop time of 7.38036 on 1 procs for 1000 steps with 4000 atoms Performance: 11.707 ns/day, 2.050 hours/ns, 135.495 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1416 | 7.1416 | 7.1416 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 2.17 Other | | 0.03975 | | | 0.54 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: 339804 ave 339804 max 339804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339804 Ave neighs/atom = 84.951 Neighbor list builds = 0 Dangerous builds = 0 48169.9173900848 LAMMPS calculation completed