LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 Created orthogonal box = (0 0 0) to (36.3903 36.3903 36.3903) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13690.877 0 -13560.021 2900.3979 48189.992 1000 259.97984 -13557.157 0 -13422.77 1495.7238 48389.438 Loop time of 17.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.950 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.005 | 17.005 | 17.005 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062006 | 0.062006 | 0.062006 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.90 Other | | 0.03414 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 259.97984 -13557.157 0 -13422.77 1495.7238 48389.438 2000 241.60785 -13556.43 0 -13431.541 -2054.5313 48495.54 Loop time of 19.5878 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.052 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033749 | 0.033749 | 0.033749 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 0.81 Other | | 0.01791 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438903 ave 438903 max 438903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438903 Ave neighs/atom = 109.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 241.60785 -13556.43 0 -13431.541 -2054.5313 48495.54 3000 243.17549 -13554.811 0 -13429.11 -1760.977 48491.847 Loop time of 18.4534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.190 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 1.02 Other | | 0.01828 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 439096 ave 439096 max 439096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439096 Ave neighs/atom = 109.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 306.76941 -13522.5 0 -13363.927 299.6047 48516.213 4000 314.75218 -13528.774 0 -13366.075 -1231.1063 48556.133 Loop time of 16.7112 on 1 procs for 1000 steps with 4000 atoms Performance: 5.170 ns/day, 4.642 hours/ns, 59.840 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.478 | 16.478 | 16.478 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051057 | 0.051057 | 0.051057 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.98 Other | | 0.01799 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438613 ave 438613 max 438613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438613 Ave neighs/atom = 109.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 314.75218 -13528.774 0 -13366.075 -1231.1063 48556.133 5000 310.42039 -13527.464 0 -13367.004 631.33732 48498.482 Loop time of 18.6128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.726 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053958 | 0.053958 | 0.053958 | 0.0 | 0.29 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 1.12 Other | | 0.03419 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438327 ave 438327 max 438327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438327 Ave neighs/atom = 109.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.537270582276, Press = -131.726959324847 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 310.42039 -13527.464 0 -13367.004 631.33732 48498.482 6000 311.80792 537.686 0 -13384.573 -59.488056 48487.094 Loop time of 22.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 3.796 ns/day, 6.323 hours/ns, 43.934 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.422 | 22.422 | 22.422 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064084 | 0.064084 | 0.064084 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25621 | 0.25621 | 0.25621 | 0.0 | 1.13 Other | | 0.01884 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438763 ave 438763 max 438763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438763 Ave neighs/atom = 109.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.548621041978, Press = 3.13565494407623 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 296.20917 -13537.686 0 -13384.573 -59.488056 48487.094 7000 287.11432 -13537.976 0 -13389.563 -610.43507 48509.6 Loop time of 20.4728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.220 ns/day, 5.687 hours/ns, 48.845 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033924 | 0.033924 | 0.033924 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20699 | 0.20699 | 0.20699 | 0.0 | 1.01 Other | | 0.04306 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438375 ave 438375 max 438375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438375 Ave neighs/atom = 109.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968785629883, Press = 0.87889466450524 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 287.11432 -13537.976 0 -13389.563 -610.43507 48509.6 8000 289.97808 -13536.92 0 -13387.027 190.93824 48485.705 Loop time of 18.0949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.264 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.872 | 17.872 | 17.872 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.77 Other | | 0.03374 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438500 ave 438500 max 438500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438500 Ave neighs/atom = 109.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.022149608666, Press = -5.18978024362923 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 289.97808 -13536.92 0 -13387.027 190.93824 48485.705 9000 292.64742 -13541.378 0 -13390.105 -1540.3364 48530.549 Loop time of 17.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.866 ns/day, 4.933 hours/ns, 56.315 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 1.09 Other | | 0.03496 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438603 ave 438603 max 438603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438603 Ave neighs/atom = 109.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986667575827, Press = -6.23933617837602 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 292.64742 -13541.378 0 -13390.105 -1540.3364 48530.549 10000 296.86527 -13538.162 0 -13384.709 -69.519766 48486.991 Loop time of 17.848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.029 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.58 | 17.58 | 17.58 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080166 | 0.080166 | 0.080166 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.95 Other | | 0.01761 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438164 ave 438164 max 438164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438164 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702756939853, Press = 6.5285428476903 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 296.86527 -13538.162 0 -13384.709 -69.519766 48486.991 11000 291.44411 -13540.442 0 -13389.791 2130.816 48407.45 Loop time of 19.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.738 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.452 | 19.452 | 19.452 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045439 | 0.045439 | 0.045439 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18102 | 0.18102 | 0.18102 | 0.0 | 0.92 Other | | 0.03028 | | | 0.15 Nlocal: 4000 ave 4000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438706 ave 438706 max 438706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438706 Ave neighs/atom = 109.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65689212278, Press = -3.98806976624563 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 330.37301 -13519.457 0 -13348.684 -1484.0311 48593.054 12000 333.14646 -13515.277 0 -13343.069 259.59956 48544.126 Loop time of 22.576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.827 ns/day, 6.271 hours/ns, 44.295 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077651 | 0.077651 | 0.077651 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1961 | 0.1961 | 0.1961 | 0.0 | 0.87 Other | | 0.03778 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438345 ave 438345 max 438345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438345 Ave neighs/atom = 109.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796329951796, Press = -12.9915420332083 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.14646 -13515.277 0 -13343.069 259.59956 48544.126 13000 330.21193 -13519.446 0 -13348.756 1613.2636 48488.673 Loop time of 22.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.240 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062865 | 0.062865 | 0.062865 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22824 | 0.22824 | 0.22824 | 0.0 | 1.03 Other | | 0.01716 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438409 ave 438409 max 438409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438409 Ave neighs/atom = 109.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884338109224, Press = 3.72285406804374 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 330.21193 -13519.446 0 -13348.756 1613.2636 48488.673 14000 334.61224 -13514.66 0 -13341.695 -2460.2567 48639.022 Loop time of 20.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.296 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.01 | 20.01 | 20.01 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031479 | 0.031479 | 0.031479 | 0.0 | 0.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22745 | 0.22745 | 0.22745 | 0.0 | 1.12 Other | | 0.01674 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438891 ave 438891 max 438891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438891 Ave neighs/atom = 109.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795090200032, Press = -5.26004474407787 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 334.61224 -13514.66 0 -13341.695 -2460.2567 48639.022 15000 331.90929 -13519.631 0 -13348.063 1900.1886 48482.578 Loop time of 21.433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.657 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.162 | 21.162 | 21.162 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075363 | 0.075363 | 0.075363 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17842 | 0.17842 | 0.17842 | 0.0 | 0.83 Other | | 0.01691 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438030 ave 438030 max 438030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438030 Ave neighs/atom = 109.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703160838252, Press = -7.87530899781233 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.90929 -13519.631 0 -13348.063 1900.1886 48482.578 16000 335.59268 -13516.202 0 -13342.73 178.79459 48549.075 Loop time of 19.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.136 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.628 | 19.628 | 19.628 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054207 | 0.054207 | 0.054207 | 0.0 | 0.27 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.2306 | 0.2306 | 0.2306 | 0.0 | 1.16 Other | | 0.03242 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 439113 ave 439113 max 439113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439113 Ave neighs/atom = 109.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.692626836584, Press = 1.80005815927469 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 335.59268 -13516.202 0 -13342.73 178.79459 48549.075 17000 329.83342 -13515.445 0 -13344.95 -794.68541 48585.962 Loop time of 18.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.122 hours/ns, 54.228 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.189 | 18.189 | 18.189 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067092 | 0.067092 | 0.067092 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16585 | 0.16585 | 0.16585 | 0.0 | 0.90 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438617 ave 438617 max 438617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438617 Ave neighs/atom = 109.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754658151079, Press = -3.84603999881588 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 329.83342 -13515.445 0 -13344.95 -794.68541 48585.962 18000 329.39957 -13516.711 0 -13346.441 1309.3732 48499.903 Loop time of 15.0692 on 1 procs for 1000 steps with 4000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.361 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 0.96 Other | | 0.03042 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438220 ave 438220 max 438220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438220 Ave neighs/atom = 109.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776471148878, Press = -6.22029152761856 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 329.39957 -13516.711 0 -13346.441 1309.3732 48499.903 19000 337.94598 -13515.815 0 -13341.126 673.21276 48530.225 Loop time of 17.0392 on 1 procs for 1000 steps with 4000 atoms Performance: 5.071 ns/day, 4.733 hours/ns, 58.688 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.831 | 16.831 | 16.831 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049798 | 0.049798 | 0.049798 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14041 | 0.14041 | 0.14041 | 0.0 | 0.82 Other | | 0.01798 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438840 ave 438840 max 438840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438840 Ave neighs/atom = 109.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741265960288, Press = 0.779001391462593 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 337.94598 -13515.815 0 -13341.126 673.21276 48530.225 20000 324.92704 -13516.947 0 -13348.988 -1151.1738 48585.785 Loop time of 15.3668 on 1 procs for 1000 steps with 4000 atoms Performance: 5.623 ns/day, 4.269 hours/ns, 65.075 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.144 | 15.144 | 15.144 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034176 | 0.034176 | 0.034176 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17103 | 0.17103 | 0.17103 | 0.0 | 1.11 Other | | 0.01752 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438888 ave 438888 max 438888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438888 Ave neighs/atom = 109.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.66523099078, Press = -1.71169751594699 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 324.92704 -13516.947 0 -13348.988 -1151.1738 48585.785 21000 331.29726 -13514.366 0 -13343.114 782.53713 48532.785 Loop time of 17.7782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.249 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.523 | 17.523 | 17.523 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050459 | 0.050459 | 0.050459 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18672 | 0.18672 | 0.18672 | 0.0 | 1.05 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438529 ave 438529 max 438529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438529 Ave neighs/atom = 109.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604047768401, Press = -3.29400488830113 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 331.29726 -13514.366 0 -13343.114 782.53713 48532.785 22000 336.88066 -13522.542 0 -13348.405 -414.3835 48550.039 Loop time of 13.8251 on 1 procs for 1000 steps with 4000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.332 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.653 | 13.653 | 13.653 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033582 | 0.033582 | 0.033582 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.88 Other | | 0.01755 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438780 ave 438780 max 438780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438780 Ave neighs/atom = 109.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.554803785312, Press = 0.182441063985338 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 336.88066 -13522.542 0 -13348.405 -414.3835 48550.039 23000 334.42028 -13513.206 0 -13340.34 -480.81618 48572.868 Loop time of 18.0911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.776 ns/day, 5.025 hours/ns, 55.276 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.838 | 17.838 | 17.838 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066936 | 0.066936 | 0.066936 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.80 Other | | 0.04189 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438248 ave 438248 max 438248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438248 Ave neighs/atom = 109.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.575237146987, Press = -1.65585720437796 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 334.42028 -13513.206 0 -13340.34 -480.81618 48572.868 24000 328.44743 -13515.4 0 -13345.621 915.60359 48525.201 Loop time of 17.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.896 ns/day, 4.902 hours/ns, 56.672 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.363 | 17.363 | 17.363 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047292 | 0.047292 | 0.047292 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.20168 | 0.20168 | 0.20168 | 0.0 | 1.14 Other | | 0.03364 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438375 ave 438375 max 438375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438375 Ave neighs/atom = 109.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679178731955, Press = -3.76369028696317 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 328.44743 -13515.4 0 -13345.621 915.60359 48525.201 25000 340.15987 -13513.967 0 -13338.135 1286.6428 48513.872 Loop time of 18.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.268 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.847 | 17.847 | 17.847 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17883 | 0.17883 | 0.17883 | 0.0 | 0.99 Other | | 0.03414 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 439053 ave 439053 max 439053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439053 Ave neighs/atom = 109.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781841068454, Press = 1.03122424140769 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 340.15987 -13513.967 0 -13338.135 1286.6428 48513.872 26000 329.00928 -13515.117 0 -13345.048 -1670.3179 48605.943 Loop time of 19.6633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.856 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.372 | 19.372 | 19.372 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056966 | 0.056966 | 0.056966 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.92 Other | | 0.0528 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438884 ave 438884 max 438884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438884 Ave neighs/atom = 109.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864355512848, Press = -1.39802813870431 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 329.00928 -13515.117 0 -13345.048 -1670.3179 48605.943 27000 345.40742 -13514.375 0 -13335.83 216.90756 48554.916 Loop time of 16.4054 on 1 procs for 1000 steps with 4000 atoms Performance: 5.267 ns/day, 4.557 hours/ns, 60.955 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.134 | 16.134 | 16.134 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20911 | 0.20911 | 0.20911 | 0.0 | 1.27 Other | | 0.02944 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438158 ave 438158 max 438158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438158 Ave neighs/atom = 109.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92829938547, Press = -3.70670150979926 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 345.40742 -13514.375 0 -13335.83 216.90756 48554.916 28000 331.02854 -13517.394 0 -13346.282 582.16065 48527.478 Loop time of 18.6774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.541 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI tasktask timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27227 | 0.27227 | 0.27227 | 0.0 | 1.45 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438252 ave 438252 max 438252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438252 Ave neighs/atom = 109.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952645059079, Press = 1.32798190175715 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 293.55165 -13535.511 0 -13383.771 10.749221 48497.904 29000 292.80843 -13538.699 0 -13387.343 1326.5133 48447.165 Loop time of 16.0578 on 1 procs for 1000 steps with 4000 atoms Performance: 5.381 ns/day, 4.460 hours/ns, 62.275 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070641 | 0.070641 | 0.070641 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 1.04 Other | | 0.03408 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438764 ave 438764 max 438764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438764 Ave neighs/atom = 109.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932662022653, Press = -0.401418335010445 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 292.80843 -13538.699 0 -13387.343 1326.5133 48447.165 30000 291.19999 -13534.514 0 -13383.989 576.87261 48480.936 Loop time of 15.8707 on 1 procs for 1000 steps with 4000 atoms Performance: 5.444 ns/day, 4.409 hours/ns, 63.009 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.613 | 15.613 | 15.613 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040329 | 0.040329 | 0.040329 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1998 | 0.1998 | 0.1998 | 0.0 | 1.26 Other | | 0.01799 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438940 ave 438940 max 438940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438940 Ave neighs/atom = 109.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897305768001, Press = -1.56527206792568 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 291.19999 -13534.514 0 -13383.989 576.87261 48480.936 31000 285.75207 -13538.156 0 -13390.447 -1069.2712 48526.054 Loop time of 15.5964 on 1 procs for 1000 steps with 4000 atoms Performance: 5.540 ns/day, 4.332 hours/ns, 64.117 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 | 15.368 | 15.368 | 15.368 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 1.04 Other | | 0.01813 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438682 ave 438682 max 438682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438682 Ave neighs/atom = 109.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906828940594, Press = -1.00014924315715 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 285.75207 -13538.156 0 -13390.447 -1069.2712 48526.054 32000 294.8332 -13538.876 0 -13386.473 -89.498368 48487.58 Loop time of 16.233 on 1 procs for 1000 steps with 4000 atoms Performance: 5.323 ns/day, 4.509 hours/ns, 61.603 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.003 | 16.003 | 16.003 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046067 | 0.046067 | 0.046067 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.92 Other | | 0.034 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438277 ave 438277 max 438277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438277 Ave neighs/atom = 109.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846014122914, Press = 0.800419295296978 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 294.8332 -13538.876 0 -13386.473 -89.498368 48487.58 33000 289.27095 -13540.113 0 -13390.585 1768.2631 48425.261 Loop time of 18.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.039 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 0.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.88 Other | | 0.03546 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438342 ave 438342 max 438342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438342 Ave neighs/atom = 109.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86052578325, Press = 0.776399216648111 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 289.27095 -13540.113 0 -13390.585 1768.2631 48425.261 34000 296.5286 -13539.207 0 -13385.928 810.45479 48460.704 Loop time of 16.0052 on 1 procs for 1000 steps with 4000 atoms Performance: 5.398 ns/day, 4.446 hours/ns, 62.480 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.74 | 15.74 | 15.74 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049618 | 0.049618 | 0.049618 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19724 | 0.19724 | 0.19724 | 0.0 | 1.23 Other | | 0.01783 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438917 ave 438917 max 438917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438917 Ave neighs/atom = 109.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805867115542, Press = -3.13398215721676 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 296.5286 -13539.207 0 -13385.928 810.45479 48460.704 35000 290.66524 -13538.509 0 -13388.261 -1469.4013 48538.226 Loop time of 17.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.341 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.496 | 17.496 | 17.496 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061352 | 0.061352 | 0.061352 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.17234 | 0.17234 | 0.17234 | 0.0 | 0.97 Other | | 0.01914 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438739 ave 438739 max 438739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438739 Ave neighs/atom = 109.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830344785248, Press = -0.191136375491866 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 290.66524 -13538.509 0 -13388.261 -1469.4013 48538.226 36000 296.24618 -13533.773 0 -13380.64 305.90457 48492.788 Loop time of 18.4866 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.093 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049293 | 0.049293 | 0.049293 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18595 | 0.18595 | 0.18595 | 0.0 Other | | 0.01862 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438730 ave 438730 max 438730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438730 Ave neighs/atom = 109.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3511656549, Press = 0.934389842925442 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 313.76458 -13527.265 0 -13365.077 -1821.1982 48579.805 37000 314.31392 -13531.208 0 -13368.736 2403.0314 48435.928 Loop time of 24.8219 on 1 procs for 1000 steps with 4000 atoms Performance: 3.481 ns/day, 6.895 hours/ns, 40.287 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 | 24.492 | 24.492 | 24.492 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 0.14 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27463 | 0.27463 | 0.27463 | 0.0 | 1.11 Other | | 0.01893 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438194 ave 438194 max 438194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438194 Ave neighs/atom = 109.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338187421433, Press = -0.613896123271159 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 314.31392 -13531.208 0 -13368.736 2403.0314 48435.928 38000 311.80729 -13526.912 0 -13365.735 -1711.3511 48579.039 Loop time of 24.7432 on 1 procs for 1000 steps with 4000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.415 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.363 | 24.363 | 24.363 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052209 | 0.052209 | 0.052209 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29309 | 0.29309 | 0.29309 | 0.0 | 1.18 Other | | 0.03465 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438846 ave 438846 max 438846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438846 Ave neighs/atom = 109.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358508760855, Press = 0.438169072728172 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 311.80729 -13526.912 0 -13365.735 -1711.3511 48579.039 39000 311.25627 -13524.434 0 -13363.542 1375.391 48477.136 Loop time of 24.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.709 hours/ns, 41.404 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.894 | 23.894 | 23.894 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064305 | 0.064305 | 0.064305 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.66 Other | | 0.03458 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438321 ave 438321 max 438321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438321 Ave neighs/atom = 109.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38396770307, Press = 0.0875817804336513 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 311.25627 -13524.434 0 -13363.542 1375.391 48477.136 40000 310.04861 -13525.83 0 -13365.562 -1120.3667 48561.789 Loop time of 24.2192 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.290 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.888 | 23.888 | 23.888 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071573 | 0.071573 | 0.071573 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22522 | 0.22522 | 0.22522 | 0.0 | 0.93 Other | | 0.0347 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438840 ave 438840 max 438840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438840 Ave neighs/atom = 109.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423617852836, Press = -0.426220074330839 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 310.04861 -13525.83 0 -13365.562 -1120.3667 48561.789 41000 313.63239 -13528.488 0 -13366.367 218.3053 48511.708 Loop time of 24.7521 on 1 procs for 1000 steps with 4000 atoms Performance: 3.491 ns/day, 6.876 hours/ns, 40.401 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.38 | 24.38 | 24.38 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084991 | 0.084991 | 0.084991 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24133 | 0.24133 | 0.24133 | 0.0 | 0.98 Other | | 0.04574 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438399 ave 438399 max 438399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438399 Ave neighs/atom = 109.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410602378552, Press = -0.30136111083193 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 313.63239 -13528.488 0 -13366.367 218.3053 48511.708 42000 316.91095 -13526.364 0 -13362.55 -599.02616 48544.497 Loop time of 24.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.706 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.195 | 24.195 | 24.195 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24494 | 0.24494 | 0.24494 | 0.0 | 1.00 Other | | 0.01895 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438401 ave 438401 max 438401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438401 Ave neighs/atom = 109.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378264249191, Press = 1.23090701788661 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 316.91095 -13526.364 0 -13362.55 -599.02616 48544.497 43000 303.58765 -13527.971 0 -13371.043 1278.9666 48471.099 Loop time of 24.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 3.538 ns/day, 6.783 hours/ns, 40.949 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 | 23.967 | 23.967 | 23.967 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099316 | 0.099316 | 0.099316 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.33561 | 0.33561 | 0.33561 | 0.0 | 1.37 Other | | 0.01894 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438449 ave 438449 max 438449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438449 Ave neighs/atom = 109.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327579819811, Press = -1.28653981332806 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 303.58765 -13527.971 0 -13371.043 1278.9666 48471.099 44000 309.31788 -13527.136 0 -13367.246 -430.78868 48532.396 Loop time of 24.8693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.210 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 | 24.552 | 24.552 | 24.552 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097109 | 0.097109 | 0.097109 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18568 | 0.18568 | 0.18568 | 0.0 | 0.75 Other | | 0.03411 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 439006 ave 439006 max 439006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439006 Ave neighs/atom = 109.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313995205386, Press = 0.789459832248749 Setting up Verlet run ...up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 289.4326 -13534.862 0 -13385.251 762.53367 48468 45000 291.31361 -13538.444 0 -13387.861 -683.149 48504.931 Loop time of 24.7776 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.359 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 | 24.438 | 24.438 | 24.438 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06444 | 0.06444 | 0.06444 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.244 | 0.244 | 0.244 | 0.0 | 0.98 Other | | 0.03066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438652 ave 438652 max 438652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438652 Ave neighs/atom = 109.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913741272691, Press = -0.740425394597264 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 291.31361 -13538.444 0 -13387.861 -683.149 48504.931 46000 290.50073 -13535.63 0 -13385.466 -392.29742 48503.708 Loop time of 19.888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.524 hours/ns, 50.282 timesteps/s 59.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.566 | 19.566 | 19.566 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046695 | 0.046695 | 0.046695 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24151 | 0.24151 | 0.24151 | 0.0 | 1.21 Other | | 0.03386 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438292 ave 438292 max 438292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438292 Ave neighs/atom = 109.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891904726273, Press = 0.278997172290993 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 290.50073 -13535.63 0 -13385.466 -392.29742 48503.708 47000 298.3097 -13534.934 0 -13380.735 1551.95 48442.373 Loop time of 17.2836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.999 ns/day, 4.801 hours/ns, 57.858 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.996 | 16.996 | 16.996 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034354 | 0.034354 | 0.034354 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18962 | 0.18962 | 0.18962 | 0.0 | 1.10 Other | | 0.06403 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438574 ave 438574 max 438574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438574 Ave neighs/atom = 109.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894732617799, Press = 0.256211127852437 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 298.3097 -13534.934 0 -13380.735 1551.95 48442.373 48000 287.08283 -13536.28 0 -13387.883 687.63035 48465.583 Loop time of 14.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.300 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03331 | 0.03331 | 0.03331 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16714 | 0.16714 | 0.16714 | 0.0 | 1.16 Other | | 0.018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438880 ave 438880 max 438880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438880 Ave neighs/atom = 109.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941950198076, Press = -1.43192624860253 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 287.08283 -13536.28 0 -13387.883 687.63035 48465.583 49000 300.51495 -13539.891 0 -13384.552 -1679.4409 48539.752 Loop time of 15.4289 on 1 procs for 1000 steps with 4000 atoms Performance: 5.600 ns/day, 4.286 hours/ns, 64.813 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.182 | 15.182 | 15.182 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 1.00 Other | | 0.01851 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438538 ave 438538 max 438538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438538 Ave neighs/atom = 109.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969474611165, Press = -0.300191876330304 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 300.51495 -13539.891 0 -13384.552 -1679.4409 48539.752 50000 296.18908 -13534.375 0 -13381.271 74.76852 48491.84 Loop time of 14.9189 on 1 procs for 1000 steps with 4000 atoms Performance: 5.791 ns/day, 4.144 hours/ns, 67.029 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.723 | 14.723 | 14.723 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 0.24 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.95 Other | | 0.01911 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438079 ave 438079 max 438079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438079 Ave neighs/atom = 109.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001156681227, Press = 0.455047868522918 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 296.18908 -13534.375 0 -13381.271 74.76852 48491.84 51000 298.35458 -13538.525 0 -13384.302 1697.0494 48429.782 Loop time of 17.956 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.692 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054515 | 0.054515 | 0.054515 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17765 | 0.17765 | 0.17765 | 0.0 | 0.99 Other | | 0.05479 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438533 ave 438533 max 438533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438533 Ave neighs/atom = 109.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019291271165, Press = -0.967753118110129 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 298.35458 -13538.525 0 -13384.302 1697.0494 48429.782 52000 289.34468 -13541.634 0 -13392.069 -1613.8122 48528.961 Loop time of 15.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.899 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.194 | 15.194 | 15.194 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035685 | 0.035685 | 0.035685 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13968 | 0.13968 | 0.13968 | 0.0 | 0.91 Other | | 0.03905 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438880 ave 438880 max 438880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438880 Ave neighs/atom = 109.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0015465822, Press = -1.43830944495938 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 289.34468 -13541.634 0 -13392.069 -1613.8122 48528.961 53000 293.79827 -13538.16 0 -13386.292 -1552.3773 48533.729 Loop time of 16.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 5.347 ns/day, 4.489 hours/ns, 61.884 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.92 | 15.92 | 15.92 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035812 | 0.035812 | 0.035812 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.172 | 0.172 | 0.172 | 0.0 | 1.06 Other | | 0.03193 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438233 ave 438233 max 438233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438233 Ave neighs/atom = 109.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981530764513, Press = 0.218321377394284 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 293.79827 -13538.16 0 -13386.292 -1552.3773 48533.729 54000 290.89626 -13534.573 0 -13384.206 458.20773 48477.804 Loop time of 16.0792 on 1 procs for 1000 steps with 4000 atoms Performance: 5.373 ns/day, 4.466 hours/ns, 62.192 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035244 | 0.035244 | 0.035244 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.04 Other | | 0.01885 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438042 ave 438042 max 438042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438042 Ave neighs/atom = 109.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956852690317, Press = 0.20243208351736 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 290.89626 -13534.573 0 -13384.206 458.20773 48477.804 55000 293.59642 -13539.426 0 -13387.663 496.60877 48467.132 Loop time of 14.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 6.105 ns/day, 3.931 hours/ns, 70.663 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.928 | 13.928 | 13.928 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075787 | 0.075787 | 0.075787 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13025 | 0.13025 | 0.13025 | 0.0 | 0.92 Other | | 0.01807 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438591 ave 438591 max 438591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438591 Ave neighs/atom = 109.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986394573953, Press = -0.335301847248403 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 293.59642 -13539.426 0 -13387.663 496.60877 48467.132 56000 293.78504 -13535.162 0 -13383.301 -744.01575 48519.249 Loop time of 12.6283 on 1 procs for 1000 steps with 4000 atoms Performance: 6.842 ns/day, 3.508 hours/ns, 79.187 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.45 | 12.45 | 12.45 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12537 | 0.12537 | 0.12537 | 0.0 | 0.99 Other | | 0.01871 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438825 ave 438825 max 438825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438825 Ave neighs/atom = 109.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01676561101, Press = -0.603074628087568 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 293.78504 -13535.162 0 -13383.301 -744.01575 48519.249 57000 291.5044 -13536.169 0 -13385.487 -183.64256 48496.975 Loop time of 12.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 6.650 ns/day, 3.609 hours/ns, 76.970 timesteps/s 91.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.797 | 12.797 | 12.797 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034497 | 0.034497 | 0.034497 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.97 Other | | 0.03449 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438474 ave 438474 max 438474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438474 Ave neighs/atom = 109.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007326928398, Press = 0.462190443488571 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 291.5044 -13536.169 0 -13385.487 -183.64256 48496.975 58000 290.06309 -13543.119 0 -13393.182 1814.2458 48410.841 Loop time of 11.6023 on 1 procs for 1000 steps with 4000 atoms Performance: 7.447 ns/day, 3.223 hours/ns, 86.190 timesteps/s 95.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.421 | 11.421 | 11.421 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13092 | 0.13092 | 0.13092 | 0.0 | 1.13 Other | | 0.01776 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438394 ave 438394 max 438394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438394 Ave neighs/atom = 109.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984461247656, Press = -0.542214285505024 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 290.06309 -13543.119 0 -13393.182 1814.2458 48410.841 59000 291.16797 -13536.452 0 -13385.944 -1428.2154 48535.021 Loop time of 12.7799 on 1 procs for 1000 steps with 4000 atoms Performance: 6.761 ns/day, 3.550 hours/ns, 78.248 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.595 | 12.595 | 12.595 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032589 | 0.032589 | 0.032589 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13408 | 0.13408 | 0.13408 | 0.0 | 1.05 Other | | 0.01816 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438579 ave 438579 max 438579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438579 Ave neighs/atom = 109.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983957325203, Press = -0.938717960306786 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 291.16797 -13536.452 0 -13385.944 -1428.2154 48535.021 60000 292.17897 -13539.358 0 -13388.327 -504.97814 48499.832 Loop time of 13.277 on 1 procs for 1000 steps with 4000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.318 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.091 | 13.091 | 13.091 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.99 Other | | 0.01906 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438409 ave 438409 max 438409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438409 Ave neighs/atom = 109.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007928871522, Press = 0.411438086465079 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 292.17897 -13539.358 0 -13388.327 -504.97814 48499.832 61000 295.68011 -13535.176 0 -13382.336 463.57504 48481.392 Loop time of 14.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.981 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 | 13.866 | 13.866 | 13.866 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 1.18 Other | | 0.01961 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438531 ave 438531 max 438531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438531 Ave neighs/atom = 109.633 Neighbor list builds = 0 Dangerous builds = 0 48486.6547686954 ALL DONE Total wall time: 0:17:53