LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.2007 5.2007 5.2007 Created orthogonal box = (0 0 0) to (52.007 52.007 52.007) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 28.2687 ghost atom cutoff = 28.2687 binsize = 14.1343, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -1883.7153 0 -1813.1358 535.93243 140665.17 1000 277.30667 -1799.7735 0 -1728.1199 110.78333 147148.82 Loop time of 2574.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.034 ns/day, 715.107 hours/ns, 0.388 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2548.5 | 2548.5 | 2548.5 | 0.0 | 98.99 Neigh | 20.13 | 20.13 | 20.13 | 0.0 | 0.78 Comm | 2.4092 | 2.4092 | 2.4092 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5713 | 2.5713 | 2.5713 | 0.0 | 0.10 Other | | 0.7664 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15325 ave 15325 max 15325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9361e+06 ave 1.9361e+06 max 1.9361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936097 Ave neighs/atom = 968.048 Neighbor list builds = 9 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 277.30667 -1799.7735 0 -1728.1199 110.78333 147148.82 2000 282.60302 -1806.3688 0 -1733.3467 30.181708 147243.35 Loop time of 2617.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.033 ns/day, 727.199 hours/ns, 0.382 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2591.3 | 2591.3 | 2591.3 | 0.0 | 98.98 Neigh | 19.748 | 19.748 | 19.748 | 0.0 | 0.75 Comm | 3.7257 | 3.7257 | 3.7257 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.5452 | 2.5452 | 2.5452 | 0.0 | 0.10 Other | | 0.6239 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15325 ave 15325 max 15325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94275e+06 ave 1.94275e+06 max 1.94275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942752 Ave neighs/atom = 971.376 Neighbor list builds = 9 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 282.60302 -1806.3688 0 -1733.3467 30.181708 147243.35 3000 268.45165 -1807.2655 0 -1737.9 1.0375451 147210.97 Loop time of 2486.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.035 ns/day, 690.807 hours/ns, 0.402 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2458.3 | 2458.3 | 2458.3 | 0.0 | 98.85 Neigh | 21.694 | 21.694 | 21.694 | 0.0 | 0.87 Comm | 3.3438 | 3.3438 | 3.3438 | 0.0 | 0.13 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.753 | 2.753 | 2.753 | 0.0 | 0.11 Other | | 0.7754 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15357 ave 15357 max 15357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94028e+06 ave 1.94028e+06 max 1.94028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1940278 Ave neighs/atom = 970.139 Neighbor list builds = 10 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 268.45165 -1807.2655 0 -1737.9 1.0375451 147210.97 4000 273.84938 -1809.7468 0 -1738.9866 11.612034 147031.6 Loop time of 2370.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.036 ns/day, 658.558 hours/ns, 0.422 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2346.7 | 2346.7 | 2346.7 | 0.0 | 98.98 Neigh | 18.221 | 18.221 | 18.221 | 0.0 | 0.77 Comm | 2.8668 | 2.8668 | 2.8668 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0409 | 2.0409 | 2.0409 | 0.0 | 0.09 Other | | 1.011 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15289 ave 15289 max 15289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94223e+06 ave 1.94223e+06 max 1.94223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942230 Ave neighs/atom = 971.115 Neighbor list builds = 9 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 273.84938 -1809.7468 0 -1738.9866 11.612034 147031.6 5000 275.67365 -1809.567 0 -1738.3354 -1.4200512 147128.93 Loop time of 2161.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 600.435 hours/ns, 0.463 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2141.3 | 2141.3 | 2141.3 | 0.0 | 99.06 Neigh | 16.38 | 16.38 | 16.38 | 0.0 | 0.76 Comm | 1.7393 | 1.7393 | 1.7393 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7784 | 1.7784 | 1.7784 | 0.0 | 0.08 Other | | 0.4124 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15337 ave 15337 max 15337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94199e+06 ave 1.94199e+06 max 1.94199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941994 Ave neighs/atom = 970.997 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 271.229968713845, Press = -4.12590278172224 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 275.67365 -1809.567 0 -1738.3354 -1.4200512 147128.93 6000 274.69533 -1807.6132 0 -1736.6344 -117.74221 147854.71 Loop time of 2024.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 562.475 hours/ns, 0.494 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2002 | 2002 | 2002 | 0.0 | 98.87 Neigh | 16.817 | 16.817 | 16.817 | 0.0 | 0.83 Comm | 1.7433 | 1.7433 | 1.7433 | 0.0 | 0.09 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 3.783 | 3.783 | 3.783 | 0.0 | 0.19 Other | | 0.6158 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15293 ave 15293 max 15293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.92847e+06 ave 1.92847e+06 max 1.92847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1928468 Ave neighs/atom = 964.234 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 272.926081238682, Press = -9.29271649484309 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 274.69533 -1807.6132 0 -1736.6344 -117.74221 147854.71 7000 275.39351 -1808.8304 0 -1737.6712 -96.97399 147733.14 Loop time of 1888.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.046 ns/day, 524.556 hours/ns, 0.530 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1867.2 | 1867.2 | 1867.2 | 0.0 | 98.88 Neigh | 15.667 | 15.667 | 15.667 | 0.0 | 0.83 Comm | 2.4125 | 2.4125 | 2.4125 | 0.0 | 0.13 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.4009 | 2.4009 | 2.4009 | 0.0 | 0.13 Other | | 0.7118 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15293 ave 15293 max 15293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9273e+06 ave 1.9273e+06 max 1.9273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1927301 Ave neighs/atom = 963.65 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.347066994676, Press = -4.33605736694088 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 275.39351 -1808.8304 0 -1737.6712 -96.97399 147733.14 8000 282.9577 -1804.9795 0 -1731.8658 -44.129023 147705.17 Loop time of 1979.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 549.771 hours/ns, 0.505 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1958.1 | 1958.1 | 1958.1 | 0.0 | 98.94 Neigh | 16.059 | 16.059 | 16.059 | 0.0 | 0.81 Comm | 1.9658 | 1.9658 | 1.9658 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0172 | 2.0172 | 2.0172 | 0.0 | 0.10 Other | | 1.017 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93077e+06 ave 1.93077e+06 max 1.93077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1930771 Ave neighs/atom = 965.385 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.956507983839, Press = -1.58923578193277 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 282.9577 -1804.9795 0 -1731.8658 -44.129023 147705.17 9000 278.62604 -1807.587 0 -1735.5926 -31.77355 147444.68 Loop time of 2014.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 559.623 hours/ns, 0.496 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1992.9 | 1992.9 | 1992.9 | 0.0 | 98.92 Neigh | 16.775 | 16.775 | 16.775 | 0.0 | 0.83 Comm | 2.3056 | 2.3056 | 2.3056 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8212 | 1.8212 | 1.8212 | 0.0 | 0.09 Other | | 0.8099 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15303 ave 15303 max 15303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93613e+06 ave 1.93613e+06 max 1.93613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936134 Ave neighs/atom = 968.067 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.959641246443, Press = 0.133433481161107 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 278.62604 -1807.587 0 -1735.5926 -31.77355 147444.68 10000 269.68451 -1808.8037 0 -1739.1196 -77.260317 147556.63 Loop time of 2131.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.041 ns/day, 592.211 hours/ns, 0.469 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2111.1 | 2111.1 | 2111.1 | 0.0 | 99.02 Neigh | 16.645 | 16.645 | 16.645 | 0.0 | 0.78 Comm | 1.8898 | 1.8898 | 1.8898 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7476 | 1.7476 | 1.7476 | 0.0 | 0.08 Other | | 0.5993 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93929e+06 ave 1.93929e+06 max 1.93929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1939287 Ave neighs/atom = 969.644 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 274.525641559182, Press = 0.350511340298782 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 269.68451 -1808.8037 0 -1739.1196 -77.260317 147556.63 11000 271.81109 -1807.8116 0 -1737.5781 -69.036284 147533.82 Loop time of 2235.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 621.092 hours/ns, 0.447 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2212.1 | 2212.1 | 2212.1 | 0.0 | 98.93 Neigh | 19.081 | 19.081 | 19.081 | 0.0 | 0.85 Comm | 2.3887 | 2.3887 | 2.3887 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6158 | 1.6158 | 1.6158 | 0.0 | 0.07 Other | | 0.7579 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15297 ave 15297 max 15297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93526e+06 ave 1.93526e+06 max 1.93526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1935258 Ave neighs/atom = 967.629 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.608510442386, Press = 0.29329920809619 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 271.81109 -1807.8116 0 -1737.5781 -69.036284 147533.82 12000 276.48208 -1807.2218 0 -1735.7813 -85.288351 147724.3 Loop time of 2247.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.038 ns/day, 624.203 hours/ns, 0.445 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2222.6 | 2222.6 | 2222.6 | 0.0 | 98.91 Neigh | 18.507 | 18.507 | 18.507 | 0.0 | 0.82 Comm | 2.5267 | 2.5267 | 2.5267 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5582 | 2.5582 | 2.5582 | 0.0 | 0.11 Other | | 0.9535 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15297 ave 15297 max 15297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93414e+06 ave 1.93414e+06 max 1.93414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934143 Ave neighs/atom = 967.072 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.330985209314, Press = 0.85887105277553 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 276.48208 -1807.2218 0 -1735.7813 -85.288351 147724.3 13000 275.40205 -1807.2717 0 -1736.1103 -34.104865 147458.36 Loop time of 2237.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 621.420 hours/ns, 0.447 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2194.3 | 2194.3 | 2194.3 | 0.0 | 98.09 Neigh | 18.212 | 18.212 | 18.212 | 0.0 | 0.81 Comm | 3.0247 | 3.0247 | 3.0247 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 16.894 | 16.894 | 16.894 | 0.0 | 0.76 Other | | 4.694 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15321 ave 15321 max 15321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94155e+06 ave 1.94155e+06 max 1.94155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941547 Ave neighs/atom = 970.774 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.260646622654, Press = 0.76782277765813 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 275.40205 -1807.2717 0 -1736.1103 -34.104865 147458.36 14000 279.96676 -1808.4381 0 -1736.0972 -68.44502 147605.37 Loop time of 1971.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 547.645 hours/ns, 0.507 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1944.8 | 1944.8 | 1944.8 | 0.0 | 98.65 Neigh | 16.82 | 16.82 | 16.82 | 0.0 | 0.85 Comm | 4.3055 | 4.3055 | 4.3055 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 4.0107 | 4.0107 | 4.0107 | 0.0 | 0.20 Other | | 1.546 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15293 ave 15293 max 15293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93533e+06 ave 1.93533e+06 max 1.93533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1935328 Ave neighs/atom = 967.664 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.306032616709, Press = 0.526828432722382 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 279.96676 -1808.4381 0 -1736.0972 -68.44502 147605.37 15000 272.23948 -1804.4939 0 -1734.1497 -89.574714 147855.85 Loop time of 1643.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 456.479 hours/ns, 0.609 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1625.9 | 1625.9 | 1625.9 | 0.0 | 98.94 Neigh | 13.438 | 13.438 | 13.438 | 0.0 | 0.82 Comm | 1.9368 | 1.9368 | 1.9368 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.3827 | 1.3827 | 1.3827 | 0.0 | 0.08 Other | | 0.6307 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15309 ave 15309 max 15309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9325e+06 ave 1.9325e+06 max 1.9325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1932501 Ave neighs/atom = 966.25 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.162208538374, Press = 1.06520703784913 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.23948 -1804.4939 0 -1734.1497 -89.574714 147855.85 16000 266.25098 -1806.5197 0 -1737.7228 -92.303084 147721.62 Loop time of 1528.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 424.497 hours/ns, 0.654 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1507.9 | 1507.9 | 1507.9 | 0.0 | 98.67 Neigh | 14.505 | 14.505 | 14.505 | 0.0 | 0.95 Comm | 2.9285 | 2.9285 | 2.9285 | 0.0 | 0.19 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.0273 | 2.0273 | 2.0273 | 0.0 | 0.13 Other | | 0.845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15319 ave 15319 max 15319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93572e+06 ave 1.93572e+06 max 1.93572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1935718 Ave neighs/atom = 967.859 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 274.065265561872, Press = 0.946655424519442 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 266.25098 -1806.5197 0 -1737.7228 -92.303084 147721.62 17000 272.22127 -1807.1324 0 -1736.7929 -59.693561 147550 Loop time of 1415.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 393.129 hours/ns, 0.707 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1397.3 | 1397.3 | 1397.3 | 0.0 | 98.73 Neigh | 12.899 | 12.899 | 12.899 | 0.0 | 0.91 Comm | 2.6979 | 2.6979 | 2.6979 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9328 | 1.9328 | 1.9328 | 0.0 | 0.14 Other | | 0.4654 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15309 ave 15309 max 15309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93549e+06 ave 1.93549e+06 max 1.93549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1935488 Ave neighs/atom = 967.744 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.146399293353, Press = 0.114349939841695 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 272.22127 -1807.1324 0 -1736.7929 -59.693561 147550 18000 265.07503 -1805.7329 0 -1737.2399 -56.155783 147556.63 Loop time of 1302.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 361.676 hours/ns, 0.768 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1287.2 | 1287.2 | 1287.2 | 0.0 | 98.86 Neigh | 10.4 | 10.4 | 10.4 | 0.0 | 0.80 Comm | 1.0525 | 1.0525 | 1.0525 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.3413 | 2.3413 | 2.3413 | 0.0 | 0.18 Other | | 1.052 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15297 ave 15297 max 15297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93674e+06 ave 1.93674e+06 max 1.93674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936742 Ave neighs/atom = 968.371 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 274.088876464463, Press = 0.171253595616653 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 265.07503 -1805.7329 0 -1737.2399 -56.155783 147556.63 19000 276.44869 -1808.7989 0 -1737.367 21.03401 147082 Loop time of 1438.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 399.542 hours/ns, 0.695 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1422.9 | 1422.9 | 1422.9 | 0.0 | 98.92 Neigh | 10.738 | 10.738 | 10.738 | 0.0 | 0.75 Comm | 1.519 | 1.519 | 1.519 | 0.0 | 0.11 Output | 0.022729 | 0.022729 | 0.022729 | 0.0 | 0.00 Modify | 2.5224 | 2.5224 | 2.5224 | 0.0 | 0.18 Other | | 0.6734 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93945e+06 ave 1.93945e+06 max 1.93945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1939451 Ave neighs/atom = 969.726 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.984428165775, Press = 0.0138672603702407 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 276.44869 -1808.7989 0 -1737.367 21.03401 147082 20000 272.89403 -1804.6116 0 -1734.0983 74.40448 146975.03 Loop time of 1438.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 399.463 hours/ns, 0.695 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1423.2 | 1423.2 | 1423.2 | 0.0 | 98.97 Neigh | 10.73 | 10.73 | 10.73 | 0.0 | 0.75 Comm | 1.9737 | 1.9737 | 1.9737 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.5566 | 1.5566 | 1.5566 | 0.0 | 0.11 Other | | 0.6219 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15315 ave 15315 max 15315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93743e+06 ave 1.93743e+06 max 1.93743e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1937432 Ave neighs/atom = 968.716 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.917493866636, Press = -0.188319605498599 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 272.89403 -1804.6116 0 -1734.0983 74.40448 146975.03 21000 276.70575 -1807.8882 0 -1736.3899 165.80062 146371.34 Loop time of 1509.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 419.415 hours/ns, 0.662 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.9 | 1489.9 | 1489.9 | 0.0 | 98.68 Neigh | 13.043 | 13.043 | 13.043 | 0.0 | 0.86 Comm | 2.3273 | 2.3273 | 2.3273 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.7182 | 3.7182 | 3.7182 | 0.0 | 0.25 Other | | 0.8732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15329 ave 15329 max 15329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95062e+06 ave 1.95062e+06 max 1.95062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1950621 Ave neighs/atom = 975.311 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.839319141781, Press = -0.125726922216884 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 276.70575 -1807.8882 0 -1736.3899 165.80062 146371.34 22000 276.63207 -1806.773 0 -1735.2938 66.734575 146922.93 Loop time of 1741.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 483.630 hours/ns, 0.574 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1702.6 | 1702.6 | 1702.6 | 0.0 | 97.79 Neigh | 14.154 | 14.154 | 14.154 | 0.0 | 0.81 Comm | 7.3548 | 7.3548 | 7.3548 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 15.34 | 15.34 | 15.34 | 0.0 | 0.88 Other | | 1.66 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15325 ave 15325 max 15325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94221e+06 ave 1.94221e+06 max 1.94221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942213 Ave neighs/atom = 971.106 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.798013719542, Press = -0.053515574941582 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 276.63207 -1806.773 0 -1735.2938 66.734575 146922.93 23000 274.24582 -1806.3938 0 -1735.5311 88.396589 146796.25 Loop time of 1628.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 452.292 hours/ns, 0.614 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1593.6 | 1593.6 | 1593.6 | 0.0 | 97.87 Neigh | 13.444 | 13.444 | 13.444 | 0.0 | 0.83 Comm | 3.3273 | 3.3273 | 3.3273 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 16.156 | 16.156 | 16.156 | 0.0 | 0.99 Other | | 1.766 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15333 ave 15333 max 15333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94693e+06 ave 1.94693e+06 max 1.94693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946930 Ave neighs/atom = 973.465 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.674147952438, Press = -0.126063841209981 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 274.24582 -1806.3938 0 -1735.5311 88.396589 146796.25 24000 281.57458 -1807.6627 0 -1734.9064 132.2859 146595.52 Loop time of 1640.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 455.829 hours/ns, 0.609 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1623.5 | 1623.5 | 1623.5 | 0.0 | 98.93 Neigh | 13.26 | 13.26 | 13.26 | 0.0 | 0.81 Comm | 2.228 | 2.228 | 2.228 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7238 | 1.7238 | 1.7238 | 0.0 | 0.11 Other | | 0.269 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15337 ave 15337 max 15337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94699e+06 ave 1.94699e+06 max 1.94699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946993 Ave neighs/atom = 973.496 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.696133488879, Press = 0.202659705236684 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 281.57458 -1807.6627 0 -1734.9064 132.2859 146595.52 25000 276.40065 -1810.976 0 -1739.5566 145.13628 146313.82 Loop time of 1656.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.052 ns/day, 460.014 hours/ns, 0.604 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1635.9 | 1635.9 | 1635.9 | 0.0 | 98.78 Neigh | 13.429 | 13.429 | 13.429 | 0.0 | 0.81 Comm | 2.4858 | 2.4858 | 2.4858 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.8833 | 3.8833 | 3.8833 | 0.0 | 0.23 Other | | 0.3709 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15321 ave 15321 max 15321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95133e+06 ave 1.95133e+06 max 1.95133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1951334 Ave neighs/atom = 975.667 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.702388720293, Press = 0.101548644662882 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 276.40065 -1810.976 0 -1739.5566 145.13628 146313.82 26000 265.66358 -1808.5643 0 -1739.9192 58.164297 146770.47 Loop time of 1576.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.055 ns/day, 438.000 hours/ns, 0.634 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.3 | 1559.3 | 1559.3 | 0.0 | 98.89 Neigh | 12.486 | 12.486 | 12.486 | 0.0 | 0.79 Comm | 2.134 | 2.134 | 2.134 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.4225 | 2.4225 | 2.4225 | 0.0 | 0.15 Other | | 0.4937 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94523e+06 ave 1.94523e+06 max 1.94523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945226 Ave neighs/atom = 972.613 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.57692189907, Press = -0.016327583549198 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 265.66358 -1808.5643 0 -1739.9192 58.164297 146770.47 27000 279.89256 -1808.0341 0 -1735.7124 39.575302 147053.19 Loop time of 1586.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 440.814 hours/ns, 0.630 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1570.5 | 1570.5 | 1570.5 | 0.0 | 98.96 Neigh | 13.212 | 13.212 | 13.212 | 0.0 | 0.83 Comm | 1.6199 | 1.6199 | 1.6199 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 1.2426 | 1.2426 | 1.2426 | 0.0 | 0.08 Other | | 0.3784 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15309 ave 15309 max 15309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93958e+06 ave 1.93958e+06 max 1.93958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1939581 Ave neighs/atom = 969.79 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.528023887124, Press = -0.198801990776261 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 279.89256 -1808.0341 0 -1735.7124 39.575302 147053.19 28000 270.13767 -1807.8882 0 -1738.087 2.3515949 147133.2 Loop time of 1711.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 475.554 hours/ns, 0.584 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1690.7 | 1690.7 | 1690.7 | 0.0 | 98.76 Neigh | 14.425 | 14.425 | 14.425 | 0.0 | 0.84 Comm | 2.123 | 2.123 | 2.123 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.9422 | 3.9422 | 3.9422 | 0.0 | 0.23 Other | | 0.8162 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93823e+06 ave 1.93823e+06 max 1.93823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1938227 Ave neighs/atom = 969.114 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.479770369185, Press = -0.288949699948733 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 270.13767 -1807.8882 0 -1738.087 2.3515949 147133.2 29000 268.81478 -1807.8012 0 -1738.3418 -1.121707 147173.08 Loop time of 1855.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.047 ns/day, 515.406 hours/ns, 0.539 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1830.8 | 1830.8 | 1830.8 | 0.0 | 98.67 Neigh | 15.602 | 15.602 | 15.602 | 0.0 | 0.84 Comm | 1.8037 | 1.8037 | 1.8037 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 6.4406 | 6.4406 | 6.4406 | 0.0 | 0.35 Other | | 0.8604 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15325 ave 15325 max 15325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93927e+06 ave 1.93927e+06 max 1.93927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1939267 Ave neighs/atom = 969.634 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.371611925214, Press = -0.0865438886699243 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 268.81478 -1807.8012 0 -1738.3418 -1.121707 147173.08 30000 268.54751 -1807.2472 0 -1737.8569 -71.272236 147597.26 Loop time of 1828.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.047 ns/day, 508.029 hours/ns, 0.547 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1808.8 | 1808.8 | 1808.8 | 0.0 | 98.90 Neigh | 16.068 | 16.068 | 16.068 | 0.0 | 0.88 Comm | 2.2168 | 2.2168 | 2.2168 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.5101 | 1.5101 | 1.5101 | 0.0 | 0.08 Other | | 0.3455 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15309 ave 15309 max 15309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93476e+06 ave 1.93476e+06 max 1.93476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934764 Ave neighs/atom = 967.382 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.359762849713, Press = -0.185467391112925 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 268.54751 -1807.2472 0 -1737.8569 -71.272236 147597.26 31000 273.61064 -1810.3668 0 -1739.6683 -76.299144 147503.52 Loop time of 1716.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 476.797 hours/ns, 0.583 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1697.3 | 1697.3 | 1697.3 | 0.0 | 98.88 Neigh | 14.459 | 14.459 | 14.459 | 0.0 | 0.84 Comm | 1.992 | 1.992 | 1.992 | 0.0 | 0.12 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.8015 | 1.8015 | 1.8015 | 0.0 | 0.10 Other | | 0.9073 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15277 ave 15277 max 15277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93432e+06 ave 1.93432e+06 max 1.93432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934316 Ave neighs/atom = 967.158 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.339553897641, Press = -0.237918333122881 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 273.61064 -1810.3668 0 -1739.6683 -76.299144 147503.52 32000 277.46954 -1807.5796 0 -1735.8839 -97.608426 147800.02 Loop time of 1586.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 440.644 hours/ns, 0.630 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1564 | 1564 | 1564 | 0.0 | 98.59 Neigh | 13.275 | 13.275 | 13.275 | 0.0 | 0.84 Comm | 2.1173 | 2.1173 | 2.1173 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.3129 | 4.3129 | 4.3129 | 0.0 | 0.27 Other | | 2.661 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93131e+06 ave 1.93131e+06 max 1.93131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1931306 Ave neighs/atom = 965.653 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.407412129831, Press = -0.146213342028689 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 277.46954 -1807.5796 0 -1735.8839 -97.608426 147800.02 33000 270.12575 -1807.9177 0 -1738.1197 -154.72615 148007.2 Loop time of 1511.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 419.877 hours/ns, 0.662 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1494.9 | 1494.9 | 1494.9 | 0.0 | 98.90 Neigh | 13.142 | 13.142 | 13.142 | 0.0 | 0.87 Comm | 2.056 | 2.056 | 2.056 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1562 | 1.1562 | 1.1562 | 0.0 | 0.08 Other | | 0.2758 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15293 ave 15293 max 15293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93109e+06 ave 1.93109e+06 max 1.93109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1931091 Ave neighs/atom = 965.545 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.381997005794, Press = -0.181131690529777 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 270.12575 -1807.9177 0 -1738.1197 -154.72615 148007.2 34000 265.02553 -1808.8056 0 -1740.3254 -132.17177 147783.21 Loop time of 1495.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 415.412 hours/ns, 0.669 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1476.8 | 1476.8 | 1476.8 | 0.0 | 98.75 Neigh | 13.811 | 13.811 | 13.811 | 0.0 | 0.92 Comm | 2.1111 | 2.1111 | 2.1111 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0499 | 2.0499 | 2.0499 | 0.0 | 0.14 Other | | 0.7407 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15285 ave 15285 max 15285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.92922e+06 ave 1.92922e+06 max 1.92922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1929225 Ave neighs/atom = 964.612 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.362187009447, Press = -0.28237439361797 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 265.02553 -1808.8056 0 -1740.3254 -132.17177 147783.21 35000 276.27104 -1808.9014 0 -1737.5155 -32.368371 147386.23 Loop time of 1351.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 375.283 hours/ns, 0.740 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1338 | 1338 | 1338 | 0.0 | 99.04 Neigh | 9.478 | 9.478 | 9.478 | 0.0 | 0.70 Comm | 1.6521 | 1.6521 | 1.6521 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.498 | 1.498 | 1.498 | 0.0 | 0.11 Other | | 0.3824 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.93584e+06 ave 1.93584e+06 max 1.93584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1935839 Ave neighs/atom = 967.919 Neighbor list builds = 9 Dangerous builds = 0 147206.829824375 ALL DONE Total wall time: 17:50:23 273731776573 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 326.07867 -1787.2654 0 -1703.0096 -140.04573 149663.37 36000 330.71175 -1789.3521 0 -1703.8992 -232.49273 150142.82 Loop time of 1312.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 364.485 hours/ns, 0.762 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1292.8 | 1292.8 | 1292.8 | 0.0 | 98.52 Neigh | 15.203 | 15.203 | 15.203 | 0.0 | 1.16 Comm | 1.4393 | 1.4393 | 1.4393 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0222 | 2.0222 | 2.0222 | 0.0 | 0.15 Other | | 0.6962 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.91796e+06 ave 1.91796e+06 max 1.91796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1917962 Ave neighs/atom = 958.981 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.877244162148, Press = 0.737618005071367 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 330.71175 -1789.3521 0 -1703.8992 -232.49273 150142.82 37000 330.48862 -1790.2992 0 -1704.9039 62.155049 148387.33 Loop time of 1213.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 337.039 hours/ns, 0.824 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1197.5 | 1197.5 | 1197.5 | 0.0 | 98.69 Neigh | 13.03 | 13.03 | 13.03 | 0.0 | 1.07 Comm | 1.2274 | 1.2274 | 1.2274 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 1.2118 | 1.2118 | 1.2118 | 0.0 | 0.10 Other | | 0.399 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.92751e+06 ave 1.92751e+06 max 1.92751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1927508 Ave neighs/atom = 963.754 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.804760801042, Press = 0.209933782502054 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 330.48862 -1790.2992 0 -1704.9039 62.155049 148387.33 38000 336.67481 -1788.8884 0 -1701.8947 44.800943 148614.6 Loop time of 1294.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 359.527 hours/ns, 0.773 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1277.1 | 1277.1 | 1277.1 | 0.0 | 98.67 Neigh | 13.596 | 13.596 | 13.596 | 0.0 | 1.05 Comm | 1.4949 | 1.4949 | 1.4949 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.4906 | 1.4906 | 1.4906 | 0.0 | 0.12 Other | | 0.6649 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15301 ave 15301 max 15301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.91688e+06 ave 1.91688e+06 max 1.91688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916883 Ave neighs/atom = 958.442 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.831690460156, Press = 0.00508779379312501 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 336.67481 -1788.8884 0 -1701.8947 44.800943 148614.6 39000 344.3599 -1788.1141 0 -1699.1346 2.2097061 148998.2 Loop time of 1530.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 425.050 hours/ns, 0.654 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1498.9 | 1498.9 | 1498.9 | 0.0 | 97.96 Neigh | 14.11 | 14.11 | 14.11 | 0.0 | 0.92 Comm | 3.6744 | 3.6744 | 3.6744 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 12.789 | 12.789 | 12.789 | 0.0 | 0.84 Other | | 0.6693 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15305 ave 15305 max 15305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.91419e+06 ave 1.91419e+06 max 1.91419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1914194 Ave neighs/atom = 957.097 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.866934508837, Press = -0.348565585502809 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 344.3599 -1788.1141 0 -1699.1346 2.2097061 148998.2 40000 346.61743 -1789.8037 0 -1700.2409 -47.267841 149222.1 Loop time of 1483.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 412.002 hours/ns, 0.674 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1456.8 | 1456.8 | 1456.8 | 0.0 | 98.22 Neigh | 14.649 | 14.649 | 14.649 | 0.0 | 0.99 Comm | 1.6309 | 1.6309 | 1.6309 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 6.081 | 6.081 | 6.081 | 0.0 | 0.41 Other | | 4.018 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15289 ave 15289 max 15289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.90948e+06 ave 1.90948e+06 max 1.90948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1909477 Ave neighs/atom = 954.739 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.922380587868, Press = -0.23782182132806 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 346.61743 -1789.8037 0 -1700.2409 -47.267841 149222.1 41000 325.40392 -1789.0254 0 -1704.9439 -98.403097 149314.91 Loop time of 1405.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 390.503 hours/ns, 0.711 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1380.9 | 1380.9 | 1380.9 | 0.0 | 98.23 Neigh | 14.109 | 14.109 | 14.109 | 0.0 | 1.00 Comm | 1.3674 | 1.3674 | 1.3674 | 0.0 | 0.10 Output | 0.044828 | 0.044828 | 0.044828 | 0.0 | 0.00 Modify | 8.7242 | 8.7242 | 8.7242 | 0.0 | 0.62 Other | | 0.6886 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15289 ave 15289 max 15289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.91195e+06 ave 1.91195e+06 max 1.91195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1911952 Ave neighs/atom = 955.976 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.921672951249, Press = -0.123476845573969 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 325.40392 -1789.0254 0 -1704.9439 -98.403097 149314.91 42000 329.64205 -1790.384 0 -1705.2075 -37.858564 148918.59 Loop time of 1188.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 330.240 hours/ns, 0.841 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1162.3 | 1162.3 | 1162.3 | 0.0 | 97.76 Neigh | 11.504 | 11.504 | 11.504 | 0.0 | 0.97 Comm | 7.114 | 7.114 | 7.114 | 0.0 | 0.60 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 7.4731 | 7.4731 | 7.4731 | 0.0 | 0.63 Other | | 0.4849 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15297 ave 15297 max 15297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.91847e+06 ave 1.91847e+06 max 1.91847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1918468 Ave neighs/atom = 959.234 Neighbor list builds = 11 Dangerous builds = 0 148834.900431161 ALL DONE Total wall time: 20:00:56