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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000336885 secs Initial system volume: 65501.3219949122 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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 -13275.25 -13275.25 -13437.12 -13437.12 313.15 313.15 65501.322 65501.322 2639.5921 2639.5921 1000 -13111.808 -13111.808 -13282.496 -13282.496 330.20738 330.20738 66449.03 66449.03 -81.316762 -81.316762 Loop time of 24.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.767 hours/ns, 41.052 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.74 | 23.74 | 23.74 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.461 | 0.461 | 0.461 | 0.0 | 1.89 Other | | 0.03965 | | | 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 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 -13111.808 -13111.808 -13282.496 -13282.496 330.20738 330.20738 66449.03 66449.03 -81.316762 -81.316762 2000 -13119.002 -13119.002 -13280.815 -13280.815 313.03634 313.03634 66477.714 66477.714 -580.7457 -580.7457 Loop time of 26.1877 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.274 hours/ns, 38.186 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.559 | 25.559 | 25.559 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078933 | 0.078933 | 0.078933 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49011 | 0.49011 | 0.49011 | 0.0 | 1.87 Other | | 0.05958 | | | 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: 494142 ave 494142 max 494142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494142 Ave neighs/atom = 123.535 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 -13159.63 -13159.63 -13301.135 -13301.135 273.75047 273.75047 66254.269 66254.269 434.68301 434.68301 3000 -13161.059 -13161.059 -13304.204 -13304.204 276.92376 276.92376 66301.284 66301.284 -345.83359 -345.83359 Loop time of 24.5808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.515 ns/day, 6.828 hours/ns, 40.682 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078993 | 0.078993 | 0.078993 | 0.0 | 0.32 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31072 | 0.31072 | 0.31072 | 0.0 | 1.26 Other | | 0.09981 | | | 0.41 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: 500220 ave 500220 max 500220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500220 Ave neighs/atom = 125.055 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 -13161.059 -13161.059 -13304.204 -13304.204 276.92376 276.92376 66301.284 66301.284 -345.83359 -345.83359 4000 -13155.999 -13155.999 -13299.584 -13299.584 277.77334 277.77334 66315.513 66315.513 -143.27954 -143.27954 Loop time of 24.7373 on 1 procs for 1000 steps with 4000 atoms Performance: 3.493 ns/day, 6.871 hours/ns, 40.425 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.099 | 24.099 | 24.099 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098633 | 0.098633 | 0.098633 | 0.0 | 0.40 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.47009 | 0.47009 | 0.47009 | 0.0 | 1.90 Other | | 0.06959 | | | 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: 499562 ave 499562 max 499562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499562 Ave neighs/atom = 124.891 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 -13155.999 -13155.999 -13299.584 -13299.584 277.77334 277.77334 66315.513 66315.513 -143.27954 -143.27954 5000 -13162.07 -13162.07 -13303.13 -13303.13 272.89155 272.89155 66319.148 66319.148 -519.65015 -519.65015 Loop time of 24.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 3.488 ns/day, 6.880 hours/ns, 40.374 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.228 | 24.228 | 24.228 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099167 | 0.099167 | 0.099167 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39164 | 0.39164 | 0.39164 | 0.0 | 1.58 Other | | 0.0496 | | | 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: 498066 ave 498066 max 498066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498066 Ave neighs/atom = 124.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.33332810959, Press = 151.129944261828 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 -13162.07 -13162.07 -13303.13 -13303.13 272.89155 272.89155 66319.148 66319.148 -519.65015 -519.65015 6000 -13157.194 -13157.194 -13297.803 -13297.803 272.01759 272.01759 66376.463 66376.463 -954.30878 -954.30878 Loop time of 23.1753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.728 ns/day, 6.438 hours/ns, 43.149 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.561 | 22.561 | 22.561 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13553 | 0.13553 | 0.13553 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41864 | 0.41864 | 0.41864 | 0.0 | 1.81 Other | | 0.05966 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499032 ave 499032 max 499032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499032 Ave neighs/atom = 124.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924630846996, Press = -13.1735624420768 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 -13157.194 -13157.194 -13297.803 -13297.803 272.01759 272.01759 66376.463 66376.463 -954.30878 -954.30878 7000 -13162.057 -13162.057 -13301.784 -13301.784 270.31095 270.31095 66318.47 66318.47 -391.16973 -391.16973 Loop time of 24.0903 on 1 procs for 1000 steps with 4000 atoms Performance: 3.587 ns/day, 6.692 hours/ns, 41.511 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.585 | 23.585 | 23.585 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058788 | 0.058788 | 0.058788 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33622 | 0.33622 | 0.33622 | 0.0 | 1.40 Other | | 0.1097 | | | 0.46 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: 497006 ave 497006 max 497006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497006 Ave neighs/atom = 124.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932248072985, Press = -10.9380996322951 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 -13162.057 -13162.057 -13301.784 -13301.784 270.31095 270.31095 66318.47 66318.47 -391.16973 -391.16973 8000 -13157.575 -13157.575 -13300.047 -13300.047 275.62226 275.62226 66264.868 66264.868 550.83179 550.83179 Loop time of 24.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.053 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.806 | 23.806 | 23.806 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39456 | 0.39456 | 0.39456 | 0.0 | 1.62 Other | | 0.03965 | | | 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: 498646 ave 498646 max 498646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498646 Ave neighs/atom = 124.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.54386475515, Press = -5.5181455944251 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 -13157.575 -13157.575 -13300.047 -13300.047 275.62226 275.62226 66264.868 66264.868 550.83179 550.83179 9000 -13156.668 -13156.668 -13297.718 -13297.718 272.87044 272.87044 66248.388 66248.388 767.80319 767.80319 Loop time of 22.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 3.831 ns/day, 6.265 hours/ns, 44.341 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.898 | 21.898 | 21.898 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51563 | 0.51563 | 0.51563 | 0.0 | 2.29 Other | | 0.01978 | | | 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: 499330 ave 499330 max 499330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499330 Ave neighs/atom = 124.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.524640956195, Press = 1.3837701384856 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 -13156.668 -13156.668 -13297.718 -13297.718 272.87044 272.87044 66248.388 66248.388 767.80319 767.80319 10000 -13162.018 -13162.018 -13302.207 -13302.207 271.20642 271.20642 66242.614 66242.614 520.58687 520.58687 Loop time of 22.1694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.107 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.676 | 21.676 | 21.676 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.54 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 1.51 Other | | 0.0398 | | | 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: 499448 ave 499448 max 499448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499448 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.637247001156, Press = 5.2587305305891 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 -13162.018 -13162.018 -13302.207 -13302.207 271.20642 271.20642 66242.614 66242.614 520.58687 520.58687 11000 -13158.085 -13158.085 -13299.526 -13299.526 273.6289 273.6289 66311.071 66311.071 -84.477899 -84.477899 Loop time of 22.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.890 ns/day, 6.170 hours/ns, 45.019 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.7 | 21.7 | 21.7 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34482 | 0.34482 | 0.34482 | 0.0 | 1.55 Other | | 0.0596 | | | 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: 500354 ave 500354 max 500354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500354 Ave neighs/atom = 125.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577533040237, Press = 5.2795769265657 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 -13158.085 -13158.085 -13299.526 -13299.526 273.6289 273.6289 66311.071 66311.071 -84.477899 -84.477899 12000 -13158.903 -13158.903 -13300.019 -13300.019 272.99794 272.99794 66301.922 66301.922 -36.110323 -36.110323 Loop time of 21.0449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.106 ns/day, 5.846 hours/ns, 47.518 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.423 | 20.423 | 20.423 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17905 | 0.17905 | 0.17905 | 0.0 | 0.85 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40324 | 0.40324 | 0.40324 | 0.0 | 1.92 Other | | 0.03966 | | | 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: 498564 ave 498564 max 498564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498564 Ave neighs/atom = 124.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.607648134779, Press = 1.72583388173817 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 -13158.903 -13158.903 -13300.019 -13300.019 272.99794 272.99794 66301.922 66301.922 -36.110323 -36.110323 13000 -13158.809 -13158.809 -13299.929 -13299.929 273.00577 273.00577 66313.286 66313.286 -160.20271 -160.20271 Loop time of 21.9745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.932 ns/day, 6.104 hours/ns, 45.507 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.356 | 21.356 | 21.356 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16011 | 0.16011 | 0.16011 | 0.0 | 0.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39851 | 0.39851 | 0.39851 | 0.0 | 1.81 Other | | 0.05977 | | | 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: 499262 ave 499262 max 499262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499262 Ave neighs/atom = 124.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452753607361, Press = 1.89406323862336 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 -13158.809 -13158.809 -13299.929 -13299.929 273.00577 273.00577 66313.286 66313.286 -160.20271 -160.20271 14000 -13162.236 -13162.236 -13302.276 -13302.276 270.91698 270.91698 66347.125 66347.125 -751.19573 -751.19573 Loop time of 21.6936 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.097 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.238 | 21.238 | 21.238 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059213 | 0.059213 | 0.059213 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37734 | 0.37734 | 0.37734 | 0.0 | 1.74 Other | | 0.0195 | | | 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: 498176 ave 498176 max 498176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498176 Ave neighs/atom = 124.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384217283965, Press = -0.0433470771111241 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 -13162.236 -13162.236 -13302.276 -13302.276 270.91698 270.91698 66347.125 66347.125 -751.19573 -751.19573 15000 -13157.475 -13157.475 -13298.267 -13298.267 272.37099 272.37099 66390.821 66390.821 -1077.4518 -1077.4518 Loop time of 19.8795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.303 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.396 | 19.396 | 19.396 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098587 | 0.098587 | 0.098587 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34559 | 0.34559 | 0.34559 | 0.0 | 1.74 Other | | 0.03966 | | | 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: 498616 ave 498616 max 498616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498616 Ave neighs/atom = 124.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205276451331, Press = -2.9044359579819 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 -13157.475 -13157.475 -13298.267 -13298.267 272.37099 272.37099 66390.821 66390.821 -1077.4518 -1077.4518 16000 -13159.875 -13159.875 -13302.236 -13302.236 275.40542 275.40542 66292.286 66292.286 -75.653919 -75.653919 Loop time of 19.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.619 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 | 19.224 | 19.224 | 19.224 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43831 | 0.43831 | 0.43831 | 0.0 | 2.22 Other | | 0.0341 | | | 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: 496760 ave 496760 max 496760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496760 Ave neighs/atom = 124.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.142559838717, Press = -2.49561174244836 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 -13159.875 -13159.875 -13302.236 -13302.236 275.40542 275.40542 66292.286 66292.286 -75.653919 -75.653919 17000 -13162.38 -13162.38 -13302.801 -13302.801 271.6537 271.6537 66228.256 66228.256 666.29327 666.29327 Loop time of 19.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.257 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 189 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098863 | 0.098863 | 0.098863 | 0.0 | 0.46 Output | 0.020112 | 0.020112 | 0.020112 | 0.0 | 0.09 Modify | 0.5164 | 0.5164 | 0.5164 | 0.0 | 2.38 Other | | 0.0999 | | | 0.46 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: 501216 ave 501216 max 501216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501216 Ave neighs/atom = 125.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.722321958762, Press = 0.387434433539133 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 -13178.047 -13178.047 -13310.736 -13310.736 256.69508 256.69508 66256.741 66256.741 -357.10086 -357.10086 18000 -13180.111 -13180.111 -13310.927 -13310.927 253.07108 253.07108 66168.731 66168.731 666.07412 666.07412 Loop time of 22.1676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.158 hours/ns, 45.111 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.612 | 21.612 | 21.612 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37523 | 0.37523 | 0.37523 | 0.0 | 1.69 Other | | 0.03156 | | | 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: 501060 ave 501060 max 501060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501060 Ave neighs/atom = 125.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855185650251, Press = 1.71974779554379 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 -13180.111 -13180.111 -13310.927 -13310.927 253.07108 253.07108 66168.731 66168.731 666.07412 666.07412 19000 -13180.423 -13180.423 -13310.083 -13310.083 250.83464 250.83464 66282.724 66282.724 -591.0473 -591.0473 Loop time of 20.4776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.834 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 | 20.084 | 20.084 | 20.084 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080191 | 0.080191 | 0.080191 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29353 | 0.29353 | 0.29353 | 0.0 | 1.43 Other | | 0.01956 | | | 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: 502760 ave 502760 max 502760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502760 Ave neighs/atom = 125.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857153629711, Press = 2.95555014509268 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 -13180.423 -13180.423 -13310.083 -13310.083 250.83464 250.83464 66282.724 66282.724 -591.0473 -591.0473 20000 -13180.355 -13180.355 -13311.945 -13311.945 254.56835 254.56835 66289.922 66289.922 -787.19058 -787.19058 Loop time of 19.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.047 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.077 | 19.077 | 19.077 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078496 | 0.078496 | 0.078496 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35461 | 0.35461 | 0.35461 | 0.0 | 1.81 Other | | 0.07955 | | | 0.41 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: 500808 ave 500808 max 500808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500808 Ave neighs/atom = 125.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879313088182, Press = -0.626797190815341 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 -13180.355 -13180.355 -13311.945 -13311.945 254.56835 254.56835 66289.922 66289.922 -787.19058 -787.19058 21000 -13178.606 -13178.606 -13310.233 -13310.233 254.64086 254.64086 66036.533 66036.533 2438.2552 2438.2552 Loop time of 21.8909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.681 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.466 | 21.466 | 21.466 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098911 | 0.098911 | 0.098911 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 1.22 Other | | 0.05974 | | | 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: 501098 ave 501098 max 501098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501098 Ave neighs/atom = 125.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776063131099, Press = 0.200220607913179 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 -13178.606 -13178.606 -13310.233 -13310.233 254.64086 254.64086 66036.533 66036.533 2438.2552 2438.2552 22000 -13183.239 -13183.239 -13310.225 -13310.225 245.663 245.663 66204.528 66204.528 153.53349 153.53349 Loop time of 21.9401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.579 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.497 | 21.497 | 21.497 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078596 | 0.078596 | 0.078596 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34475 | 0.34475 | 0.34475 | 0.0 | 1.57 Other | | 0.01948 | | | 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: 504422 ave 504422 max 504422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504422 Ave neighs/atom = 126.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784091453667, Press = 3.21290942578144 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 -13183.239 -13183.239 -13310.225 -13310.225 245.663 245.663 66204.528 66204.528 153.53349 153.53349 23000 -13179.374 -13179.374 -13310.573 -13310.573 253.81326 253.81326 66307.206 66307.206 -1038.8121 -1038.8121 Loop time of 20.4883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.808 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 | 20.063 | 20.063 | 20.063 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058953 | 0.058953 | 0.058953 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32618 | 0.32618 | 0.32618 | 0.0 | 1.59 Other | | 0.03969 | | | 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: 501950 ave 501950 max 501950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501950 Ave neighs/atom = 125.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779218709704, Press = 0.911712089881271 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 -13179.374 -13179.374 -13310.573 -13310.573 253.81326 253.81326 66307.206 66307.206 -1038.8121 -1038.8121 24000 -13180.569 -13180.569 -13311.446 -13311.446 253.18986 253.18986 66193.343 66193.343 286.99841 286.99841 Loop time of 21.0128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.112 ns/day, 5.837 hours/ns, 47.590 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.6 | 20.6 | 20.6 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058628 | 0.058628 | 0.058628 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 1.40 Other | | 0.05943 | | | 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: 500202 ave 500202 max 500202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500202 Ave neighs/atom = 125.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.834393668956, Press = 0.25067229819934 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 -13180.569 -13180.569 -13311.446 -13311.446 253.18986 253.18986 66193.343 66193.343 286.99841 286.99841 25000 -13174.287 -13174.287 -13306.967 -13306.967 256.67752 256.67752 66212.42 66212.42 281.20091 281.20091 Loop time of 21.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.494 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.528 | 20.528 | 20.528 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078657 | 0.078657 | 0.078657 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.428 | 0.428 | 0.428 | 0.0 | 2.03 Other | | 0.02063 | | | 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: 502368 ave 502368 max 502368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502368 Ave neighs/atom = 125.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89730826354, Press = 1.46682112174519 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 -13174.287 -13174.287 -13306.967 -13306.967 256.67752 256.67752 66212.42 66212.42 281.20091 281.20091 26000 -13179.351 -13179.351 -13311.016 -13311.016 254.71523 254.71523 66231.923 66231.923 -170.10255 -170.10255 Loop time of 19.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.455 hours/ns, 50.922 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.071 | 19.071 | 19.071 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078393 | 0.078393 | 0.078393 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42923 | 0.42923 | 0.42923 | 0.0 | 2.19 Other | | 0.05942 | | | 0.30 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: 501008 ave 501008 max 501008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501008 Ave neighs/atom = 125.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92826880358, Press = 1.74525649330552 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 -13179.351 -13179.351 -13311.016 -13311.016 254.71523 254.71523 66231.923 66231.923 -170.10255 -170.10255 27000 -13183.585 -13183.585 -13313.706 -13313.706 251.7286 251.7286 66257.004 66257.004 -529.79188 -529.79188 Loop time of 18.5486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.912 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 | 18.215 | 18.215 | 18.215 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089612 | 0.089612 | 0.089612 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20429 | 0.20429 | 0.20429 | 0.0 | 1.10 Other | | 0.03951 | | | 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: 501256 ave 501256 max 501256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501256 Ave neighs/atom = 125.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911082733231, Press = -0.476455726503369 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 -13183.585 -13183.585 -13313.706 -13313.706 251.7286 251.7286 66257.004 66257.004 -529.79188 -529.79188 28000 -13178.099 -13178.099 -13311.496 -13311.496 258.06591 258.06591 66104.669 66104.669 1562.9678 1562.9678 Loop time of 17.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.850 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.138 | 17.138 | 17.138 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078088 | 0.078088 | 0.078088 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33484 | 0.33484 | 0.33484 | 0.0 | 1.90 Other | | 0.03962 | | | 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: 501656 ave 501656 max 501656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501656 Ave neighs/atom = 125.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860216242917, Press = 1.202159879942 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 -13178.099 -13178.099 -13311.496 -13311.496 258.06591 258.06591 66104.669 66104.669 1562.9678 1562.9678 29000 -13178.99 -13178.99 -13312.299 -13312.299 257.89631 257.89631 66244.741 66244.741 -318.95322 -318.95322 Loop time of 18.361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.463 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 | 17.898 | 17.898 | 17.898 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28421 | 0.28421 | 0.28421 | 0.0 | 1.55 Other | | 0.03953 | | | 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: 503914 ave 503914 max 503914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503914 Ave neighs/atom = 125.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841571830786, Press = 1.93576850260421 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 -13178.99 -13178.99 -13312.299 -13312.299 257.89631 257.89631 66244.741 66244.741 -318.95322 -318.95322 30000 -13177.551 -13177.551 -13307.997 -13307.997 252.35826 252.35826 66274.627 66274.627 -389.77019 -389.77019 Loop time of 17.3777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.545 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.792 | 16.792 | 16.792 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077957 | 0.077957 | 0.077957 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44779 | 0.44779 | 0.44779 | 0.0 | 2.58 Other | | 0.05967 | | | 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: 502378 ave 502378 max 502378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502378 Ave neighs/atom = 125.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921159436385, Press = 0.417189206748438 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 -13177.551 -13177.551 -13307.997 -13307.997 252.35826 252.35826 66274.627 66274.627 -389.77019 -389.77019 31000 -13178.809 -13178.809 -13310.184 -13310.184 254.15359 254.15359 66186.983 66186.983 579.51489 579.51489 Loop time of 16.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 5.185 ns/day, 4.629 hours/ns, 60.012 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.232 | 16.232 | 16.232 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057854 | 0.057854 | 0.057854 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35395 | 0.35395 | 0.35395 | 0.0 | 2.12 Other | | 0.01936 | | | 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: 500678 ave 500678 max 500678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500678 Ave neighs/atom = 125.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938173646409, Press = 0.847566739593876 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 -13178.809 -13178.809 -13310.184 -13310.184 254.15359 254.15359 66186.983 66186.983 579.51489 579.51489 32000 -13187.911 -13187.911 -13313.833 -13313.833 243.60428 243.60428 66193.784 66193.784 139.86968 139.86968 Loop time of 17.4071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.963 ns/day, 4.835 hours/ns, 57.448 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.935 | 16.935 | 16.935 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069209 | 0.069209 | 0.069209 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36299 | 0.36299 | 0.36299 | 0.0 | 2.09 Other | | 0.03966 | | | 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: 502840 ave 502840 max 502840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502840 Ave neighs/atom = 125.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943209828332, Press = 1.09943479353489 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 -13187.911 -13187.911 -13313.833 -13313.833 243.60428 243.60428 66193.784 66193.784 139.86968 139.86968 33000 -13179.215 -13179.215 -13309.182 -13309.182 251.43075 251.43075 66259.692 66259.692 -257.52851 -257.52851 Loop time of 16.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 5.312 ns/day, 4.518 hours/ns, 61.477 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.963 | 15.963 | 15.963 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22515 | 0.22515 | 0.22515 | 0.0 | 1.38 Other | | 0.03944 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 503018 ave 503018 max 503018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503018 Ave neighs/atom = 125.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884523413132, Press = 0.501889941686332 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 -13179.215 -13179.215 -13309.182 -13309.182 251.43075 251.43075 66259.692 66259.692 -257.52851 -257.52851 34000 -13181.119 -13181.119 -13312.471 -13312.471 254.1094 254.1094 66185.264 66185.264 355.69268 355.69268 Loop time of 15.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 5.553 ns/day, 4.322 hours/ns, 64.267 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 | 15.275 | 15.275 | 15.275 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20734 | 0.20734 | 0.20734 | 0.0 | 1.33 Other | | 0.03938 | | | 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: 500836 ave 500836 max 500836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500836 Ave neighs/atom = 125.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889302456272, Press = 0.568767302946398 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 -13181.119 -13181.119 -13312.471 -13312.471 254.1094 254.1094 66185.264 66185.264 355.69268 355.69268 35000 -13175.756 -13175.756 -13309.998 -13309.998 259.70159 259.70159 66237.5 66237.5 -82.721018 -82.721018 Loop time of 17.2193 on 1 procs for 1000 steps with 4000 atoms Performance: 5.018 ns/day, 4.783 hours/ns, 58.075 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.785 | 16.785 | 16.785 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33636 | 0.33636 | 0.33636 | 0.0 | 1.95 Other | | 0.0594 | | | 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: 503064 ave 503064 max 503064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503064 Ave neighs/atom = 125.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939400356884, Press = 1.67337263030229 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 -13175.756 -13175.756 -13309.998 -13309.998 259.70159 259.70159 66237.5 66237.5 -82.721018 -82.721018 36000 -13180.109 -13180.109 -13311.226 -13311.226 253.65422 253.65422 66356.769 66356.769 -1535.9184 -1535.9184 Loop time of 20.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.433 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.734 | 19.734 | 19.734 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.79 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31704 | 0.31704 | 0.31704 | 0.0 | 1.57 Other | | 0.01972 | | | 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: 501502 ave 501502 max 501502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501502 Ave neighs/atom = 125.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964544022228, Press = 0.263976285986758 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 -13180.109 -13180.109 -13311.226 -13311.226 253.65422 253.65422 66356.769 66356.769 -1535.9184 -1535.9184 37000 -13175.96 -13175.96 -13307.459 -13307.459 254.39364 254.39364 66174.204 66174.204 782.18719 782.18719 Loop time of 26.114 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.606 | 25.606 | 25.606 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099031 | 0.099031 | 0.099031 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 1.41 Other | | 0.04017 | | | 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: 500316 ave 500316 max 500316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500316 Ave neighs/atom = 125.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02151643466, Press = 0.245761440413853 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 -13175.96 -13175.96 -13307.459 -13307.459 254.39364 254.39364 66174.204 66174.204 782.18719 782.18719 38000 -13178.891 -13178.891 -13309.472 -13309.472 252.61767 252.61767 66205.315 66205.315 379.92599 379.92599 Loop time of 28.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.635 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.491 | 27.491 | 27.491 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39137 | 0.39137 | 0.39137 | 0.0 | 1.39 Other | | 0.06014 | | | 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: 502066 ave 502066 max 502066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502066 Ave neighs/atom = 125.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017619487738, Press = 1.54319789267833 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 -13178.891 -13178.891 -13309.472 -13309.472 252.61767 252.61767 66205.315 66205.315 379.92599 379.92599 39000 -13182.533 -13182.533 -13311.009 -13311.009 248.54398 248.54398 66300.007 66300.007 -870.16247 -870.16247 Loop time of 27.6094 on 1 procsrocs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.550 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.906 | 29.906 | 29.906 | 0.0 | 97.34 Neigh | 0.044855 | 0.044855 | 0.044855 | 0.0 | 0.15 Comm | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 1.75 Other | | 0.08435 | | | 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: 491454 ave 491454 max 491454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491454 Ave neighs/atom = 122.864 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.148267475526, Press = 1.94919703946804 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 -13099.424 -13099.424 -13273.069 -13273.069 335.92839 335.92839 66507.24 66507.24 -285.24626 -285.24626 40000 -13100.03 -13100.03 -13271.337 -13271.337 331.40611 331.40611 66376.061 66376.061 1298.4346 1298.4346 Loop time of 29.9676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.369 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.238 | 29.238 | 29.238 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57191 | 0.57191 | 0.57191 | 0.0 | 1.91 Other | | 0.0202 | | | 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: 491512 ave 491512 max 491512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491512 Ave neighs/atom = 122.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14905597499, Press = -0.423129350182507 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 -13100.03 -13100.03 -13271.337 -13271.337 331.40611 331.40611 66376.061 66376.061 1298.4346 1298.4346 41000 -13094.215 -13094.215 -13264.647 -13264.647 329.71164 329.71164 66601.106 66601.106 -749.39747 -749.39747 Loop time of 30.3254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.976 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.614 | 29.614 | 29.614 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51142 | 0.51142 | 0.51142 | 0.0 | 1.69 Other | | 0.07029 | | | 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: 492874 ave 492874 max 492874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492874 Ave neighs/atom = 123.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130374211739, Press = 0.578078390646064 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 -13094.215 -13094.215 -13264.647 -13264.647 329.71164 329.71164 66601.106 66601.106 -749.39747 -749.39747 42000 -13094.292 -13094.292 -13267.326 -13267.326 334.74582 334.74582 66480.97 66480.97 465.06721 465.06721 Loop time of 29.9855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.329 hours/ns, 33.349 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.354 | 29.354 | 29.354 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18985 | 0.18985 | 0.18985 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3918 | 0.3918 | 0.3918 | 0.0 | 1.31 Other | | 0.05001 | | | 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: 488890 ave 488890 max 488890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488890 Ave neighs/atom = 122.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16405273631, Press = 0.650194176137441 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 -13094.292 -13094.292 -13267.326 -13267.326 334.74582 334.74582 66480.97 66480.97 465.06721 465.06721 43000 -13096.708 -13096.708 -13266.815 -13266.815 329.08307 329.08307 66511.217 66511.217 -31.127225 -31.127225 Loop time of 31.111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.642 hours/ns, 32.143 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.76309 | 0.76309 | 0.76309 | 0.0 | 2.45 Other | | 0.02007 | | | 0.06 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: 491812 ave 491812 max 491812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491812 Ave neighs/atom = 122.953 Neighbor list builds = 0 Dangerous builds = 0 66501.6657226083 LAMMPS calculation completed