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 = 5.429 5.429 5.429 Created orthogonal box = (0 0 0) to (54.29 54.29 54.29) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000861883 secs Reading potential file ./SM_773333226968_000-files/b'Si.tersoff.mod' with DATE: 2013-07-26 Initial system volume: 160014.572995028 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod, perpetual attributes: full, newton on 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.891 -36736.891 -37039.994 -37039.994 293.15 293.15 160014.57 160014.57 2023.2463 2023.2463 1000 -36397.371 -36397.371 -36724.121 -36724.121 316.02036 316.02036 160852.43 160852.43 729.89605 729.89605 Loop time of 53.1504 on 1 procs for 1000 steps with 8000 atoms Performance: 1.626 ns/day, 14.764 hours/ns, 18.815 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.378 | 52.378 | 52.378 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089097 | 0.089097 | 0.089097 | 0.0 | 0.17 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.62504 | 0.62504 | 0.62504 | 0.0 | 1.18 Other | | 0.05854 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36397.371 -36397.371 -36724.121 -36724.121 316.02036 316.02036 160852.43 160852.43 729.89605 729.89605 2000 -36430.963 -36430.963 -36738.546 -36738.546 297.48283 297.48283 160874.42 160874.42 283.8009 283.8009 Loop time of 54.6507 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.181 hours/ns, 18.298 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.627 | 53.627 | 53.627 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087699 | 0.087699 | 0.087699 | 0.0 | 0.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.87718 | 0.87718 | 0.87718 | 0.0 | 1.61 Other | | 0.05839 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 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: 225880 ave 225880 max 225880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225880 Ave neighs/atom = 28.235 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36430.963 -36430.963 -36738.546 -36738.546 297.48283 297.48283 160874.42 160874.42 283.8009 283.8009 3000 -36411.696 -36411.696 -36720.95 -36720.95 299.09874 299.09874 160922.9 160922.9 169.31835 169.31835 Loop time of 54.0521 on 1 procs for 1000 steps with 8000 atoms Performance: 1.598 ns/day, 15.014 hours/ns, 18.501 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.313 | 53.313 | 53.313 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54913 | 0.54913 | 0.54913 | 0.0 | 1.02 Other | | 0.06007 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5012 ave 5012 max 5012 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: 225916 ave 225916 max 225916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225916 Ave neighs/atom = 28.2395 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) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36411.696 -36411.696 -36720.95 -36720.95 299.09874 299.09874 160922.9 160922.9 169.31835 169.31835 4000 -36424.257 -36424.257 -36730.115 -36730.115 295.81527 295.81527 160943.42 160943.42 32.134775 32.134775 Loop time of 53.6057 on 1 procs for 1000 steps with 8000 atoms Performance: 1.612 ns/day, 14.890 hours/ns, 18.655 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.907 | 52.907 | 52.907 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049622 | 0.049622 | 0.049622 | 0.0 | 0.09 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.52931 | 0.52931 | 0.52931 | 0.0 | 0.99 Other | | 0.1202 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5016 ave 5016 max 5016 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: 225930 ave 225930 max 225930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225930 Ave neighs/atom = 28.2413 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) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36424.257 -36424.257 -36730.115 -36730.115 295.81527 295.81527 160943.42 160943.42 32.134775 32.134775 5000 -36416.25 -36416.25 -36718.797 -36718.797 292.61213 292.61213 161012.71 161012.71 -402.38579 -402.38579 Loop time of 53.5952 on 1 procs for 1000 steps with 8000 atoms Performance: 1.612 ns/day, 14.888 hours/ns, 18.658 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.809 | 52.809 | 52.809 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089108 | 0.089108 | 0.089108 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.61668 | 0.61668 | 0.61668 | 0.0 | 1.15 Other | | 0.0801 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5009 ave 5009 max 5009 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: 225704 ave 225704 max 225704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225704 Ave neighs/atom = 28.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.637764009544, Press = 85.7341395237428 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36416.25 -36416.25 -36718.797 -36718.797 292.61213 292.61213 161012.71 161012.71 -402.38579 -402.38579 6000 -36420.722 -36420.722 -36721.945 -36721.945 291.33239 291.33239 161003.09 161003.09 -393.34553 -393.34553 Loop time of 51.149 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.208 hours/ns, 19.551 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.302 | 50.302 | 50.302 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.65572 | 0.65572 | 0.65572 | 0.0 | 1.28 Other | | 0.08097 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 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: 226010 ave 226010 max 226010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226010 Ave neighs/atom = 28.2512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846307429898, Press = 0.747281160029228 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36420.722 -36420.722 -36721.945 -36721.945 291.33239 291.33239 161003.09 161003.09 -393.34553 -393.34553 7000 -36420.216 -36420.216 -36726.233 -36726.233 295.96795 295.96795 161003.47 161003.47 -348.21517 -348.21517 Loop time of 50.3975 on 1 procs for 1000 steps with 8000 atoms Performance: 1.714 ns/day, 13.999 hours/ns, 19.842 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.629 | 49.629 | 49.629 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.5977 | 0.5977 | 0.5977 | 0.0 | 1.19 Other | | 0.0606 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018 ave 5018 max 5018 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: 226084 ave 226084 max 226084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226084 Ave neighs/atom = 28.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274757226579, Press = -5.63757595299658 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36420.216 -36420.216 -36726.233 -36726.233 295.96795 295.96795 161003.47 161003.47 -348.21517 -348.21517 8000 -36417.938 -36417.938 -36721.215 -36721.215 293.31802 293.31802 160962.98 160962.98 -117.88295 -117.88295 Loop time of 49.4472 on 1 procs for 1000 steps with 8000 atoms Performance: 1.747 ns/day, 13.735 hours/ns, 20.224 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.542 | 48.542 | 48.542 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.69488 | 0.69488 | 0.69488 | 0.0 | 1.41 Other | | 0.07993 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020 ave 5020 max 5020 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: 225906 ave 225906 max 225906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225906 Ave neighs/atom = 28.2383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060357023541, Press = -5.10899452157713 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36417.938 -36417.938 -36721.215 -36721.215 293.31802 293.31802 160962.98 160962.98 -117.88295 -117.88295 9000 -36422.583 -36422.583 -36728.265 -36728.265 295.64434 295.64434 160889.12 160889.12 306.83079 306.83079 Loop time of 49.1768 on 1 procs for 1000 steps with 8000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.535 | 48.535 | 48.535 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4731 | 0.4731 | 0.4731 | 0.0 | 0.96 Other | | 0.05904 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018 ave 5018 max 5018 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: 226046 ave 226046 max 226046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226046 Ave neighs/atom = 28.2557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173774221829, Press = -1.19075548890469 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36422.583 -36422.583 -36728.265 -36728.265 295.64434 295.64434 160889.12 160889.12 306.83079 306.83079 10000 -36416.126 -36416.126 -36723.713 -36723.713 297.48676 297.48676 160921.46 160921.46 149.5765 149.5765 Loop time of 48.7496 on 1 procs for 1000 steps with 8000 atoms Performance: 1.772 ns/day, 13.542 hours/ns, 20.513 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.891 | 47.891 | 47.891 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.66778 | 0.66778 | 0.66778 | 0.0 | 1.37 Other | | 0.08051 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 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: 225998 ave 225998 max 225998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225998 Ave neighs/atom = 28.2497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132931877483, Press = 2.00153797440515 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36416.126 -36416.126 -36723.713 -36723.713 297.48676 297.48676 160921.46 160921.46 149.5765 149.5765 11000 -36420.291 -36420.291 -36725.773 -36725.773 295.45049 295.45049 160919.55 160919.55 159.3814 159.3814 Loop time of 45.8063 on 1 procs for 1000 steps with 8000 atoms Performance: 1.886 ns/day, 12.724 hours/ns, 21.831 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.011 | 45.011 | 45.011 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07008 | 0.07008 | 0.07008 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68433 | 0.68433 | 0.68433 | 0.0 | 1.49 Other | | 0.04066 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5006 ave 5006 max 5006 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: 226034 ave 226034 max 226034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226034 Ave neighs/atom = 28.2542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.176484653752, Press = 2.24185999623605 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36420.291 -36420.291 -36725.773 -36725.773 295.45049 295.45049 160919.55 160919.55 159.3814 159.3814 12000 -36420.448 -36420.448 -36722.54 -36722.54 292.17253 292.17253 160919.47 160919.47 182.66971 182.66971 Loop time of 37.2382 on 1 procs for 1000 steps with 8000 atoms Performance: 2.320 ns/day, 10.344 hours/ns, 26.854 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.674 | 36.674 | 36.674 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049502 | 0.049502 | 0.049502 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47439 | 0.47439 | 0.47439 | 0.0 | 1.27 Other | | 0.04051 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 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: 225862 ave 225862 max 225862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225862 Ave neighs/atom = 28.2327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.348166857283, Press = 2.69991779477648 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36420.448 -36420.448 -36722.54 -36722.54 292.17253 292.17253 160919.47 160919.47 182.66971 182.66971 13000 -36413.912 -36413.912 -36718.795 -36718.795 294.8715 294.8715 160938.7 160938.7 110.17198 110.17198 Loop time of 36.6842 on 1 procs for 1000 steps with 8000 atoms Performance: 2.355 ns/day, 10.190 hours/ns, 27.260 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.157 | 36.157 | 36.157 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049143 | 0.049143 | 0.049143 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.43893 | 0.43893 | 0.43893 | 0.0 | 1.20 Other | | 0.03953 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5009 ave 5009 max 5009 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: 225946 ave 225946 max 225946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225946 Ave neighs/atom = 28.2432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41567773124, Press = 3.94940879549973 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36413.912 -36413.912 -36718.795 -36718.795 294.8715 294.8715 160938.7 160938.7 110.17198 110.17198 14000 -36423.504 -36423.504 -36724.081 -36724.081 290.70732 290.70732 161008.38 161008.38 -346.61797 -346.61797 Loop time of 44.2418 on 1 procs for 1000 steps with 8000 atoms Performance: 1.953 ns/day, 12.289 hours/ns, 22.603 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.543 | 43.543 | 43.543 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086918 | 0.086918 | 0.086918 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55232 | 0.55232 | 0.55232 | 0.0 | 1.25 Other | | 0.05971 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5003 ave 5003 max 5003 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: 226060 ave 226060 max 226060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226060 Ave neighs/atom = 28.2575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.501812746953, Press = 3.63462328655842 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36423.504 -36423.504 -36724.081 -36724.081 290.70732 290.70732 161008.38 161008.38 -346.61797 -346.61797 15000 -36414.425 -36414.425 -36718.891 -36718.891 294.46808 294.46808 161063.1 161063.1 -640.96234 -640.96234 Loop time of 47.9812 on 1 procs for 1000 steps with 8000 atoms Performance: 1.801 ns/day, 13.328 hours/ns, 20.842 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.237 | 47.237 | 47.237 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58316 | 0.58316 | 0.58316 | 0.0 | 1.22 Other | | 0.05652 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 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: 225802 ave 225802 max 225802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225802 Ave neighs/atom = 28.2252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.542249288855, Press = 2.2366681072537 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36414.425 -36414.425 -36718.891 -36718.891 294.46808 294.46808 161063.1 161063.1 -640.96234 -640.96234 16000 -36423.143 -36423.143 -36729.548 -36729.548 296.34278 296.34278 161034.6 161034.6 -560.52674 -560.52674 Loop time of 46.8982 on 1 procs for 1000 steps with 8000 atoms Performance: 1.842 ns/day, 13.027 hours/ns, 21.323 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.149 | 46.149 | 46.149 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084498 | 0.084498 | 0.084498 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.6086 | 0.6086 | 0.6086 | 0.0 | 1.30 Other | | 0.05599 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5012 ave 5012 max 5012 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: 225976 ave 225976 max 225976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225976 Ave neighs/atom = 28.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.591122452128, Press = 1.54081663908998 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36423.143 -36423.143 -36729.548 -36729.548 296.34278 296.34278 161034.6 161034.6 -560.52674 -560.52674 17000 -36417.058 -36417.058 -36724.811 -36724.811 297.648 297.648 161016.98 161016.98 -448.79081 -448.79081 Loop time of 51.3623 on 1 procs for 1000 steps with 8000 atoms Performance: 1.682 ns/day, 14.267 hours/ns, 19.470 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.612 | 50.612 | 50.612 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083061 | 0.083061 | 0.083061 | 0.0 | 0.16 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.58984 | 0.58984 | 0.58984 | 0.0 | 1.15 Other | | 0.07708 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5009 ave 5009 max 5009 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: 225840 ave 225840 max 225840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225840 Ave neighs/atom = 28.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.615219150233, Press = 0.823666922509732 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36417.058 -36417.058 -36724.811 -36724.811 297.648 297.648 161016.98 161016.98 -448.79081 -448.79081 18000 -36416.346 -36416.346 -36724.463 -36724.463 297.99868 297.99868 161009.64 161009.64 -343.51294 -343.51294 Loop time of 47.4446 on 1 procs for 1000 steps with 8000 atoms Performance: 1.821 ns/day, 13.179 hours/ns, 21.077 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.68 | 46.68 | 46.68 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064944 | 0.064944 | 0.064944 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62327 | 0.62327 | 0.62327 | 0.0 | 1.31 Other | | 0.07679 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5021 ave 5021 max 5021 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: 225992 ave 225992 max 225992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225992 Ave neighs/atom = 28.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.570084308342, Press = 0.354382128256678 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36416.346 -36416.346 -36724.463 -36724.463 297.99868 297.99868 161009.64 161009.64 -343.51294 -343.51294 19000 -36422.736 -36422.736 -36728.46 -36728.46 295.68534 295.68534 160957.97 160957.97 -137.42271 -137.42271 Loop time of 51.5723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.326 hours/ns, 19.390 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.749 | 50.749 | 50.749 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62267 | 0.62267 | 0.62267 | 0.0 | 1.21 Other | | 0.07609 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5009 ave 5009 max 5009 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: 225908 ave 225908 max 225908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225908 Ave neighs/atom = 28.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.541869162242, Press = 0.149721759512144 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36422.736 -36422.736 -36728.46 -36728.46 295.68534 295.68534 160957.97 160957.97 -137.42271 -137.42271 20000 -36417.634 -36417.634 -36722.134 -36722.134 294.50111 294.50111 160953.17 160953.17 -8.6586847 -8.6586847 Loop time of 50.8191 on 1 procs for 1000 steps with 8000 atoms Performance: 1.700 ns/day, 14.116 hours/ns, 19.678 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 | 50.159 | 50.159 | 50.159 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064078 | 0.064078 | 0.064078 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52003 | 0.52003 | 0.52003 | 0.0 | 1.02 Other | | 0.07641 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5017 ave 5017 max 5017 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: 225890 ave 225890 max 225890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225890 Ave neighs/atom = 28.2362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45442554181, Press = 0.519085223056073 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36417.634 -36417.634 -36722.134 -36722.134 294.50111 294.50111 160953.17 160953.17 -8.6586847 -8.6586847 21000 -36428.291 -36428.291 -36728.487 -36728.487 290.33883 290.33883 160915.23 160915.23 123.02695 123.02695 Loop time of 50.1593 on 1 procs for 1000 steps with 8000 atoms Performance: 1.723 ns/day, 13.933 hours/ns, 19.936 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.396 | 49.396 | 49.396 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084215 | 0.084215 | 0.084215 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6027 | 0.6027 | 0.6027 | 0.0 | 1.20 Other | | 0.07655 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5005 ave 5005 max 5005 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: 226000 ave 226000 max 226000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226000 Ave neighs/atom = 28.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380689953958, Press = 0.420452494501857 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36428.291 -36428.291 -36728.487 -36728.487 290.33883 290.33883 160915.23 160915.23 123.02695 123.02695 22000 -36418.433 -36418.433 -36720.963 -36720.963 292.59515 292.59515 160901.76 160901.76 282.85107 282.85107 Loop time of 48.6314 on 1 procs for 1000 steps with 8000 atoms Performance: 1.777 ns/day, 13.509 hours/ns, 20.563 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.007 | 48.007 | 48.007 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14491 | 0.14491 | 0.14491 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44255 | 0.44255 | 0.44255 | 0.0 | 0.91 Other | | 0.03696 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018 ave 5018 max 5018 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: 225908 ave 225908 max 225908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225908 Ave neighs/atom = 28.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.330323991156, Press = 0.4971938101621 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36418.433 -36418.433 -36720.963 -36720.963 292.59515 292.59515 160901.76 160901.76 282.85107 282.85107 23000 -36426.496 -36426.496 -36725.684 -36725.684 289.36371 289.36371 160867.43 160867.43 439.43327 439.43327 Loop time of 44.3001 on 1 procs for 1000 steps with 8000 atoms Performance: 1.950 ns/day, 12.306 hours/ns, 22.573 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.64 | 43.64 | 43.64 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084358 | 0.084358 | 0.084358 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50462 | 0.50462 | 0.50462 | 0.0 | 1.14 Other | | 0.07116 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5011 ave 5011 max 5011 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: 226068 ave 226068 max 226068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226068 Ave neighs/atom = 28.2585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252477476229, Press = 0.565591590618801 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36426.496 -36426.496 -36725.684 -36725.684 289.36371 289.36371 160867.43 160867.43 439.43327 439.43327 24000 -36422.387 -36422.387 -36724.365 -36724.365 292.06153 292.06153 160846.52 160846.52 519.86578 519.86578 Loop time of 48.3447 on 1 procs for 1000 steps with 8000 atoms Performance: 1.787 ns/day, 13.429 hours/ns, 20.685 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.522 | 47.522 | 47.522 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084365 | 0.084365 | 0.084365 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.66206 | 0.66206 | 0.66206 | 0.0 | 1.37 Other | | 0.07673 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 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: 225934 ave 225934 max 225934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225934 Ave neighs/atom = 28.2417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.260183890642, Press = 1.22341442139614 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36422.387 -36422.387 -36724.365 -36724.365 292.06153 292.06153 160846.52 160846.52 519.86578 519.86578 25000 -36410.063 -36410.063 -36718.575 -36718.575 298.38187 298.38187 160877.91 160877.91 471.16685 471.16685 Loop time of 48.8883 on 1 procs for 1000 steps with 8000 atoms Performance: 1.767 ns/day, 13.580 hours/ns, 20.455 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.168 | 48.168 | 48.168 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06383 | 0.06383 | 0.06383 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.5809 | 0.5809 | 0.5809 | 0.0 | 1.19 Other | | 0.07593 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5009 ave 5009 max 5009 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: 226130 ave 226130 max 226130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226130 Ave neighs/atom = 28.2662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.29974298716, Press = 1.68719863446985 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36410.063 -36410.063 -36718.575 -36718.575 298.38187 298.38187 160877.91 160877.91 471.16685 471.16685 26000 -36423.267 -36423.267 -36724.058 -36724.058 290.91341 290.91341 160941.13 160941.13 -64.107686 -64.107686 Loop time of 48.8483 on 1 procs for 1000 steps with 8000 atoms Performance: 1.769 ns/day, 13.569 hours/ns, 20.472 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.013 | 48.013 | 48.013 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59573 | 0.59573 | 0.59573 | 0.0 | 1.22 Other | | 0.09569 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 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: 226010 ave 226010 max 226010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226010 Ave neighs/atom = 28.2512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.325668211823, Press = 1.00689984571877 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36423.267 -36423.267 -36724.058 -36724.058 290.91341 290.91341 160941.13 160941.13 -64.107686 -64.107686 27000 -36415.313 -36415.313 -36722.941 -36722.941 297.52619 297.52619 160962.53 160962.53 -127.97182 -127.97182 Loop time of 49.8607 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.850 hours/ns, 20.056 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.965 | 48.965 | 48.965 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064252 | 0.064252 | 0.064252 | 0.0 | 0.13 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.73266 | 0.73266 | 0.73266 | 0.0 | 1.47 Other | | 0.09854 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5013 ave 5013 max 5013 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: 225950 ave 225950 max 225950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225950 Ave neighs/atom = 28.2437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366116881052, Press = 0.556968540936448 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36415.313 -36415.313 -36722.941 -36722.941 297.52619 297.52619 160962.53 160962.53 -127.97182 -127.97182 28000 -36419.474 -36419.474 -36721.732 -36721.732 292.33315 292.33315 160970.88 160970.88 -219.55149 -219.55149 Loop time of 45.4386 on 1 procs for 1000 steps with 8000 atoms Performance: 1.901 ns/day, 12.622 hours/ns, 22.008 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.841 | 44.841 | 44.841 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 0.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.51678 | 0.51678 | 0.51678 | 0.0 | 1.14 Other | | 0.03641 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5011 ave 5011 max 5011 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: 225964 ave 225964 max 225964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225964 Ave neighs/atom = 28.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345334826564, Press = 0.477253042247064 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36419.474 -36419.474 -36721.732 -36721.732 292.33315 292.33315 160970.88 160970.88 -219.55149 -219.55149 29000 -36424.464 -36424.464 -36728.757 -36728.757 294.3014 294.3014 160973.08 160973.08 -238.84188 -238.84188 Loop time of 48.0492 on 1 procs for 1000 steps with 8000 atoms Performance: 1.798 ns/day, 13.347 hours/ns, 20.812 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.403 | 47.403 | 47.403 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063826 | 0.063826 | 0.063826 | 0.0 | 0.13 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.5106 | 0.5106 | 0.5106 | 0.0 | 1.06 Other | | 0.07189 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5015 ave 5015 max 5015 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: 226040 ave 226040 max 226040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226040 Ave neighs/atom = 28.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312049089831, Press = 0.505656115213799 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36424.464 -36424.464 -36728.757 -36728.757 294.3014 294.3014 160973.08 160973.08 -238.84188 -238.84188 30000 -36420.12 -36420.12 -36721.947 -36721.947 291.91588 291.91588 161040.55 161040.55 -582.41371 -582.41371 Loop time of 51.1968 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.532 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.594 | 50.594 | 50.594 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043951 | 0.043951 | 0.043951 | 0.0 | 0.09 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.52297 | 0.52297 | 0.52297 | 0.0 | 1.02 Other | | 0.03563 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 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: 225912 ave 225912 max 225912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225912 Ave neighs/atom = 28.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.249453133504, Press = 0.415041627112639 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36420.12 -36420.12 -36721.947 -36721.947 291.91588 291.91588 161040.55 161040.55 -582.41371 -582.41371 31000 -36420.208 -36420.208 -36722.448 -36722.448 292.31507 292.31507 161070.11 161070.11 -730.90089 -730.90089 Loop time of 51.8051 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.390 hours/ns, 19.303 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.963 | 50.963 | 50.963 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68237 | 0.68237 | 0.68237 | 0.0 | 1.32 Other | | 0.0557 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 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: 225950 ave 225950 max 225950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225950 Ave neighs/atom = 28.2437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247832279895, Press = 0.205780874870099 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36420.208 -36420.208 -36722.448 -36722.448 292.31507 292.31507 161070.11 161070.11 -730.90089 -730.90089 32000 -36419.637 -36419.637 -36722.349 -36722.349 292.77237 292.77237 161044.57 161044.57 -597.20511 -597.20511 Loop time of 41.8416 on 1 procs for 1000 steps with 8000 atoms Performance: 2.065 ns/day, 11.623 hours/ns, 23.900 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.321 | 41.321 | 41.321 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41665 | 0.41665 | 0.41665 | 0.0 | 1.00 Other | | 0.05587 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5016 ave 5016 max 5016 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: 225814 ave 225814 max 225814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225814 Ave neighs/atom = 28.2267 Neighbor list builds = 0 Dangerous builds = 0 160944.457909327 LAMMPS calculation completed