LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.337 5.337 5.337 Created orthogonal box = (0 0 0) to (53.37 53.37 53.37) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5526 ghost atom cutoff = 10.5526 binsize = 5.27632, bins = 11 11 11 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -67155.848 0 -66832.066 2274.9332 152016.52 1000 421.35607 -163310.36 0 -162874.7 -130.82737 76859.805 Loop time of 58.8163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.338 hours/ns, 17.002 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.939 | 52.939 | 52.939 | 0.0 | 90.01 Neigh | 4.5981 | 4.5981 | 4.5981 | 0.0 | 7.82 Comm | 0.42782 | 0.42782 | 0.42782 | 0.0 | 0.73 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.73292 | 0.73292 | 0.73292 | 0.0 | 1.25 Other | | 0.1187 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18811 ave 18811 max 18811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.57824e+06 ave 2.57824e+06 max 2.57824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2578245 Ave neighs/atom = 322.281 Neighbor list builds = 33 Dangerous builds = 12 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 421.35607 -163310.36 0 -162874.7 -130.82737 76859.805 2000 319.00179 -164369.64 0 -164039.81 131.53931 76497.183 Loop time of 60.809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.421 ns/day, 16.891 hours/ns, 16.445 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.32 | 58.32 | 58.32 | 0.0 | 95.91 Neigh | 0.99171 | 0.99171 | 0.99171 | 0.0 | 1.63 Comm | 0.46855 | 0.46855 | 0.46855 | 0.0 | 0.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.85062 | 0.85062 | 0.85062 | 0.0 | 1.40 Other | | 0.1777 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18867 ave 18867 max 18867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.59456e+06 ave 2.59456e+06 max 2.59456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2594562 Ave neighs/atom = 324.32 Neighbor list builds = 7 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 319.00179 -164369.64 0 -164039.81 131.53931 76497.183 3000 303.13889 -164760.32 0 -164446.88 365.26925 76374.114 Loop time of 60.4038 on 1 procs for 1000 steps with 8000 atoms Performance: 1.430 ns/day, 16.779 hours/ns, 16.555 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.189 | 58.189 | 58.189 | 0.0 | 96.33 Neigh | 0.87171 | 0.87171 | 0.87171 | 0.0 | 1.44 Comm | 0.39533 | 0.39533 | 0.39533 | 0.0 | 0.65 Output | 0.015292 | 0.015292 | 0.015292 | 0.0 | 0.03 Modify | 0.76012 | 0.76012 | 0.76012 | 0.0 | 1.26 Other | | 0.1722 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18876 ave 18876 max 18876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60026e+06 ave 2.60026e+06 max 2.60026e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2600257 Ave neighs/atom = 325.032 Neighbor list builds = 6 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 303.13889 -164760.32 0 -164446.88 365.26925 76374.114 4000 324.14226 -164849.64 0 -164514.5 -925.54246 76348.231 Loop time of 55.5997 on 1 procs for 1000 steps with 8000 atoms Performance: 1.554 ns/day, 15.444 hours/ns, 17.986 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.109 | 54.109 | 54.109 | 0.0 | 97.32 Neigh | 0.52537 | 0.52537 | 0.52537 | 0.0 | 0.94 Comm | 0.2988 | 0.2988 | 0.2988 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.53578 | 0.53578 | 0.53578 | 0.0 | 0.96 Other | | 0.1302 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18867 ave 18867 max 18867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60179e+06 ave 2.60179e+06 max 2.60179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2601789 Ave neighs/atom = 325.224 Neighbor list builds = 4 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 324.14226 -164849.64 0 -164514.5 -925.54246 76348.231 5000 309.29833 -164934.82 0 -164615.02 -358.12972 76320.508 Loop time of 51.171 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.214 hours/ns, 19.542 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.791 | 49.791 | 49.791 | 0.0 | 97.30 Neigh | 0.39921 | 0.39921 | 0.39921 | 0.0 | 0.78 Comm | 0.3159 | 0.3159 | 0.3159 | 0.0 | 0.62 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.00 Modify | 0.53613 | 0.53613 | 0.53613 | 0.0 | 1.05 Other | | 0.1276 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18846 ave 18846 max 18846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60239e+06 ave 2.60239e+06 max 2.60239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602390 Ave neighs/atom = 325.299 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 308.056063177446, Press = 52.3453862084146 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 309.29833 -164934.82 0 -164615.02 -358.12972 76320.508 6000 314.4955 -164988.08 0 -164662.9 -1220.1782 76305.44 Loop time of 46.7071 on 1 procs for 1000 steps with 8000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.545 | 45.545 | 45.545 | 0.0 | 97.51 Neigh | 0.25498 | 0.25498 | 0.25498 | 0.0 | 0.55 Comm | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51022 | 0.51022 | 0.51022 | 0.0 | 1.09 Other | | 0.1324 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18867 ave 18867 max 18867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60243e+06 ave 2.60243e+06 max 2.60243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602427 Ave neighs/atom = 325.303 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.972296837748, Press = 1.20747922513376 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 314.4955 -164988.08 0 -164662.9 -1220.1782 76305.44 7000 323.52543 -165057.34 0 -164722.83 1619.5179 76274.631 Loop time of 43.6052 on 1 procs for 1000 steps with 8000 atoms Performance: 1.981 ns/day, 12.113 hours/ns, 22.933 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.377 | 42.377 | 42.377 | 0.0 | 97.18 Neigh | 0.45166 | 0.45166 | 0.45166 | 0.0 | 1.04 Comm | 0.26839 | 0.26839 | 0.26839 | 0.0 | 0.62 Output | 0.012333 | 0.012333 | 0.012333 | 0.0 | 0.03 Modify | 0.40595 | 0.40595 | 0.40595 | 0.0 | 0.93 Other | | 0.09005 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18870 ave 18870 max 18870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60338e+06 ave 2.60338e+06 max 2.60338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2603385 Ave neighs/atom = 325.423 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.188698578258, Press = -2.15146694765467 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 323.52543 -165057.34 0 -164722.83 1619.5179 76274.631 8000 299.79513 -165121.12 0 -164811.15 529.30575 76258.445 Loop time of 47.7773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.808 ns/day, 13.271 hours/ns, 20.930 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.641 | 46.641 | 46.641 | 0.0 | 97.62 Neigh | 0.42442 | 0.42442 | 0.42442 | 0.0 | 0.89 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43012 | 0.43012 | 0.43012 | 0.0 | 0.90 Other | | 0.08835 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18858 ave 18858 max 18858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.6044e+06 ave 2.6044e+06 max 2.6044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602693 Ave neighs/atom = 325.337 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.103280272468, Press = -4.24127951833869 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 274.45081 -164898.51 0 -164614.74 -597.13358 76322.905 9000 265.78445 -164934.46 0 -164659.65 2193.26 76305.048 Loop time of 46.3815 on 1 procs for 1000 steps with 8000 atoms Performance: 1.863 ns/day, 12.884 hours/ns, 21.560 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.282 | 45.282 | 45.282 | 0.0 | 97.63 Neigh | 0.27032 | 0.27032 | 0.27032 | 0.0 | 0.58 Comm | 0.1717 | 0.1717 | 0.1717 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.57031 | 0.57031 | 0.57031 | 0.0 | 1.23 Other | | 0.08751 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18891 ave 18891 max 18891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60264e+06 ave 2.60264e+06 max 2.60264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602644 Ave neighs/atom = 325.33 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.354126464296, Press = -3.47698438215245 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 265.78445 -164934.46 0 -164659.65 2193.26 76305.048 10000 282.72594 -164925.77 0 -164633.45 -1823.0375 76321.597 Loop time of 40.3526 on 1 procs for 1000 steps with 8000 atoms Performance: 2.141 ns/day, 11.209 hours/ns, 24.782 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.572 | 39.572 | 39.572 | 0.0 | 98.07 Neigh | 0.04908 | 0.04908 | 0.04908 | 0.0 | 0.12 Comm | 0.20919 | 0.20919 | 0.20919 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45945 | 0.45945 | 0.45945 | 0.0 | 1.14 Other | | 0.06304 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18892 ave 18892 max 18892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60245e+06 ave 2.60245e+06 max 2.60245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602454 Ave neighs/atom = 325.307 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.1167388217, Press = -4.92788279581293 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 282.72594 -164925.77 0 -164633.45 -1823.0375 76321.597 11000 262.57027 -164960.06 0 -164688.57 -1919.8222 76312.124 Loop time of 42.3587 on 1 procs for 1000 steps with 8000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.608 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.642 | 41.642 | 41.642 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17899 | 0.17899 | 0.17899 | 0.0 | 0.42 Output | 2.408e-055 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38368 | 0.38368 | 0.38368 | 0.0 | 0.88 Other | | 0.08529 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18856 ave 18856 max 18856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60549e+06 ave 2.60549e+06 max 2.60549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2605487 Ave neighs/atom = 325.686 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.147459000807, Press = -2.414421799005 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 307.31879 -165150.32 0 -164832.56 -783.27265 76248.063 12000 321.0547 -165135.03 0 -164803.08 -4039.7475 76264.267 Loop time of 41.6197 on 1 procs for 1000 steps with 8000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.027 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.919 | 40.919 | 40.919 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.45766 | 0.45766 | 0.45766 | 0.0 | 1.10 Other | | 0.05941 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18851 ave 18851 max 18851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60546e+06 ave 2.60546e+06 max 2.60546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2605464 Ave neighs/atom = 325.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174267101182, Press = -0.590372065037857 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 321.0547 -165135.03 0 -164803.08 -4039.7475 76264.267 13000 311.44951 -165149.9 0 -164827.87 2020.8924 76242.86 Loop time of 36.9282 on 1 procs for 1000 steps with 8000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.332 | 36.332 | 36.332 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13856 | 0.13856 | 0.13856 | 0.0 | 0.38 Output | 0.012886 | 0.012886 | 0.012886 | 0.0 | 0.03 Modify | 0.38544 | 0.38544 | 0.38544 | 0.0 | 1.04 Other | | 0.05935 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18862 ave 18862 max 18862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60496e+06 ave 2.60496e+06 max 2.60496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604958 Ave neighs/atom = 325.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058152371392, Press = -2.6115270173151 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 311.44951 -165149.9 0 -164827.87 2020.8924 76242.86 14000 310.81815 -165138.08 0 -164816.71 709.23654 76249.916 Loop time of 32.8724 on 1 procs for 1000 steps with 8000 atoms Performance: 2.628 ns/day, 9.131 hours/ns, 30.421 timesteps/s 78.2% CPU use with 1 MPI tasks tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.857 | 33.857 | 33.857 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 0.79 Other | | 0.05996 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18909 ave 18909 max 18909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60449e+06 ave 2.60449e+06 max 2.60449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604492 Ave neighs/atom = 325.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.509005949178, Press = -0.322872265456739 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.02879 -165160.88 0 -164901.32 818.26413 76239.565 15000 260.43938 -165153.44 0 -164884.15 -4586.8328 76255.656 Loop time of 30.8219 on 1 procs for 1000 steps with 8000 atoms Performance: 2.803 ns/day, 8.562 hours/ns, 32.445 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.391 | 30.391 | 30.391 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28118 | 0.28118 | 0.28118 | 0.0 | 0.91 Other | | 0.04113 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18894 ave 18894 max 18894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60446e+06 ave 2.60446e+06 max 2.60446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604463 Ave neighs/atom = 325.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.307367807535, Press = -2.49791887154992 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 260.43938 -165153.44 0 -164884.15 -4586.8328 76255.656 16000 243.87956 -165167.97 0 -164915.81 -4634.8494 76251.518 Loop time of 32.6238 on 1 procs for 1000 steps with 8000 atoms Performance: 2.648 ns/day, 9.062 hours/ns, 30.652 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.14 | 32.14 | 32.14 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29922 | 0.29922 | 0.29922 | 0.0 | 0.92 Other | | 0.05512 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18885 ave 18885 max 18885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60419e+06 ave 2.60419e+06 max 2.60419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604190 Ave neighs/atom = 325.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385738037899, Press = -0.949316686899618 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 243.87956 -165167.97 0 -164915.81 -4634.8494 76251.518 17000 262.02649 -165149.47 0 -164878.54 337.33461 76245.03 Loop time of 28.1538 on 1 procs for 1000 steps with 8000 atoms Performance: 3.069 ns/day, 7.821 hours/ns, 35.519 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.695 | 27.695 | 27.695 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09415 | 0.09415 | 0.09415 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32336 | 0.32336 | 0.32336 | 0.0 | 1.15 Other | | 0.04151 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18894 ave 18894 max 18894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.6041e+06 ave 2.6041e+06 max 2.6041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604099 Ave neighs/atom = 325.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359174864506, Press = -2.07235900662223 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 262.02649 -165149.47 0 -164878.54 337.33461 76245.03 18000 243.7274 -165163.25 0 -164911.25 2722.2545 76232.28 Loop time of 29.6475 on 1 procs for 1000 steps with 8000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.730 timesteps/s 92.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.201 | 29.201 | 29.201 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29862 | 0.29862 | 0.29862 | 0.0 | 1.01 Other | | 0.04403 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18908 ave 18908 max 18908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60419e+06 ave 2.60419e+06 max 2.60419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604192 Ave neighs/atom = 325.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279834241892, Press = 0.384269740335166 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 243.7274 -165163.25 0 -164911.25 2722.2545 76232.28 19000 254.55579 -165155.36 0 -164892.16 920.15546 76241.358 Loop time of 29.7767 on 1 procs for 1000 steps with 8000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.583 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.31 | 29.31 | 29.31 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098796 | 0.098796 | 0.098796 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30163 | 0.30163 | 0.30163 | 0.0 | 1.01 Other | | 0.06652 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18895 ave 18895 max 18895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60505e+06 ave 2.60505e+06 max 2.60505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2605049 Ave neighs/atom = 325.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372958227067, Press = 1.41966384590345 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 254.55579 -165155.36 0 -164892.16 920.15546 76241.358 20000 254.65339 -165156.85 0 -164893.55 -9472.6909 76267.791 Loop time of 30.5612 on 1 procs for 1000 steps with 8000 atoms Performance: 2.827 ns/day, 8.489 hours/ns, 32.721 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.104 | 30.104 | 30.104 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2834 | 0.2834 | 0.2834 | 0.0 | 0.93 Other | | 0.04372 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18889 ave 18889 max 18889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60468e+06 ave 2.60468e+06 max 2.60468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604681 Ave neighs/atom = 325.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.248775058957, Press = -4.08006569647752 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 254.65339 -165156.85 0 -164893.55 -9472.6909 76267.791 21000 248.04323 -165165.71 0 -164909.25 -938.82211 76241.663 Loop time of 32.549 on 1 procs for 1000 steps with 8000 atoms Performance: 2.654 ns/day, 9.041 hours/ns, 30.723 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.051 | 32.051 | 32.051 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.3169 | 0.3169 | 0.3169 | 0.0 | 0.97 Other | | 0.04389 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18907 ave 18907 max 18907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60352e+06 ave 2.60352e+06 max 2.60352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2603519 Ave neighs/atom = 325.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329055466422, Press = -3.11270705300296 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 248.04323 -165165.71 0 -164909.25 -938.82211 76241.663 22000 261.19375 -165151.26 0 -164881.19 4153.7149 76232.632 Loop time of 27.8254 on 1 procs for 1000 steps with 8000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.938 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.423 | 27.423 | 27.423 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24726 | 0.24726 | 0.24726 | 0.0 | 0.89 Other | | 0.04287 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18899 ave 18899 max 18899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60415e+06 ave 2.60415e+06 max 2.60415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604149 Ave neighs/atom = 325.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272576300456, Press = -0.467190808250152 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 261.19375 -165151.26 0 -164881.19 4153.7149 76232.632 23000 245.60876 -165167.08 0 -164913.14 2323.3719 76232.986 Loop time of 29.2162 on 1 procs for 1000 steps with 8000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.228 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.785 | 28.785 | 28.785 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28674 | 0.28674 | 0.28674 | 0.0 | 0.98 Other | | 0.04405 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18904 ave 18904 max 18904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60482e+06 ave 2.60482e+06 max 2.60482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604825 Ave neighs/atom = 325.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.266801196025, Press = 0.341766836080291 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 245.60876 -165167.08 0 -164913.14 2323.3719 76232.986 24000 256.98087 -165152.08 0 -164886.37 -5464.5809 76259.375 Loop time of 29.0994 on 1 procs for 1000 steps with 8000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.365 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.661 | 28.661 | 28.661 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27665 | 0.27665 | 0.27665 | 0.0 | 0.95 Other | | 0.04237 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18897 ave 18897 max 18897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60459e+06 ave 2.60459e+06 max 2.60459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604592 Ave neighs/atom = 325.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.301143006364, Press = -1.15300205734277 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 256.98087 -165152.08 0 -164886.37 -5464.5809 76259.375 25000 252.66141 -165162.23 0 -164900.99 -552.68833 76241.093 Loop time of 29.1948 on 1 procs for 1000 steps with 8000 atoms Performance: 2.959 ns/day, 8.110 hours/ns, 34.253 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.754 | 28.754 | 28.754 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.38 Output | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.00 Modify | 0.27394 | 0.27394 | 0.27394 | 0.0 | 0.94 Other | | 0.05667 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18893 ave 18893 max 18893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60379e+06 ave 2.60379e+06 max 2.60379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2603786 Ave neighs/atom = 325.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.228484040126, Press = -0.903640410584144 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.66141 -165162.23 0 -164900.99 -552.68833 76241.093 26000 253.52358 -165164.42 0 -164902.29 3981.3265 76229.042 Loop time of 24.4662 on 1 procs for 1000 steps with 8000 atoms Performance: 3.531 ns/day, 6.796 hours/ns, 40.873 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073928 | 0.073928 | 0.073928 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22046 | 0.22046 | 0.22046 | 0.0 | 0.90 Other | | 0.03422 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18899 ave 18899 max 18899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60437e+06 ave 2.60437e+06 max 2.60437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604371 Ave neighs/atom = 325.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.292208992137, Press = 0.500682056376979 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 253.52358 -165164.42 0 -164902.29 3981.3265 76229.042 27000 256.65049 -165151.64 0 -164886.27 4199.7505 76232.063 Loop time of 24.2459 on 1 procs for 1000 steps with 8000 atoms Performance: 3.563 ns/day, 6.735 hours/ns, 41.244 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.893 | 23.893 | 23.893 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078255 | 0.078255 | 0.078255 | 0.0 | 0.32 Output | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.00 Modify | 0.23751 | 0.23751 | 0.23751 | 0.0 | 0.98 Other | | 0.03677 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18890 ave 18890 max 18890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60459e+06 ave 2.60459e+06 max 2.60459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604586 Ave neighs/atom = 325.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235019187984, Press = 0.740534866558651 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 256.65049 -165151.64 0 -164886.27 4199.7505 76232.063 28000 246.19663 -165166.42 0 -164911.86 1264.0082 76235.304 Loop time of 28.5889 on 1 procs for 1000 steps with 8000 atoms Performance: 3.022 ns/day, 7.941 hours/ns, 34.979 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.165 | 28.165 | 28.165 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098519 | 0.098519 | 0.098519 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.99 Other | | 0.0428 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18874 ave 18874 max 18874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60482e+06 ave 2.60482e+06 max 2.60482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604822 Ave neighs/atom = 325.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25475571751, Press = 1.39744434781957 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 246.19663 -165166.42 0 -164911.86 1264.0082 76235.304 29000 261.94053 -165154.73 0 -164883.9 -3073.6028 76252.92 Loop time of 24.4396 on 1 procs for 1000 steps with 8000 atoms Performance: 3.535 ns/day, 6.789 hours/ns, 40.917 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.485 | 23.485 | 23.485 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.79242 | 0.79242 | 0.79242 | 0.0 | 3.24 Other | | 0.05787 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18906 ave 18906 max 18906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60431e+06 ave 2.60431e+06 max 2.60431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604309 Ave neighs/atom = 325.539 Neighbor list builds = 0 Dangerous builds = 0 76247.8339380728 ALL DONE Total wall time: 0:17:50