LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 0 273.15 -13440 0 -13298.806 2270.2237 66430.118 1000 275.93045 -13284.667 0 -13142.035 1331.3889 67237.068 Loop time of 17.8905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.896 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.615 | 17.615 | 17.615 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050252 | 0.050252 | 0.050252 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20798 | 0.20798 | 0.20798 | 0.0 | 1.16 Other | | 0.01768 | | | 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: 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 275.93045 -13284.667 0 -13142.035 1331.3889 67237.068 2000 266.77388 -13294.222 0 -13156.323 893.76801 67221.722 Loop time of 19.3675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.633 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 | 19.042 | 19.042 | 19.042 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066198 | 0.066198 | 0.066198 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23006 | 0.23006 | 0.23006 | 0.0 | 1.19 Other | | 0.02933 | | | 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: 411540 ave 411540 max 411540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411540 Ave neighs/atom = 102.885 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 266.77388 -13294.222 0 -13156.323 893.76801 67221.722 3000 282.10791 -13291.642 0 -13145.817 531.35474 67268.598 Loop time of 17.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.783 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.653 | 17.653 | 17.653 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047374 | 0.047374 | 0.047374 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19998 | 0.19998 | 0.19998 | 0.0 | 1.12 Other | | 0.02577 | | | 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: 412341 ave 412341 max 412341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412341 Ave neighs/atom = 103.085 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 282.10791 -13291.642 0 -13145.817 531.35474 67268.598 4000 271.52342 -13294.974 0 -13154.62 -21.270271 67301.012 Loop time of 18.5493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.911 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.272 | 18.272 | 18.272 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050724 | 0.050724 | 0.050724 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19233 | 0.19233 | 0.19233 | 0.0 | 1.04 Other | | 0.03417 | | | 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: 412299 ave 412299 max 412299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412299 Ave neighs/atom = 103.075 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 271.52342 -13294.974 0 -13154.62 -21.270271 67301.012 5000 274.55876 -13289.597 0 -13147.675 -358.27852 67354.451 Loop time of 16.562 on 1 procs for 1000 steps with 4000 atoms Performance: 5.217 ns/day, 4.601 hours/ns, 60.379 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.342 | 16.342 | 16.342 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042312 | 0.042312 | 0.042312 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15942 | 0.15942 | 0.15942 | 0.0 | 0.96 Other | | 0.01779 | | | 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: 412222 ave 412222 max 412222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412222 Ave neighs/atom = 103.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 277.024642344603, Press = 123.094474905582 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 274.55876 -13289.597 0 -13147.675 -358.27852 67354.451 6000 270.44203 -171.335 0 -13111.9 611.14292 67384.565 Loop time of 16.9141 on 1 procs for 1000 steps with 4000 atoms Performance: 5.108 ns/day, 4.698 hours/ns, 59.122 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050571 | 0.050571 | 0.050571 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.98 Other | | 0.01763 | | | 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: 408181 ave 408181 max 408181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408181 Ave neighs/atom = 102.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085266973025, Press = -6.72371170080971 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 308.43874 -13271.335 0 -13111.9 611.14292 67384.565 7000 309.5177 -13264.305 0 -13104.312 -1328.4378 67599.93 Loop time of 19.9925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048412 | 0.048412 | 0.048412 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.28587 | 0.28587 | 0.28587 | 0.0 | 1.43 Other | | 0.03887 | | | 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: 409569 ave 409569 max 409569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409569 Ave neighs/atom = 102.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408630056467, Press = -0.59906093734716 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 309.5177 -13264.305 0 -13104.312 -1328.4378 67599.93 8000 310.45295 -13267.995 0 -13107.518 879.76643 67374.781 Loop time of 17.5143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.096 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.244 | 17.244 | 17.244 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042918 | 0.042918 | 0.042918 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20937 | 0.20937 | 0.20937 | 0.0 | 1.20 Other | | 0.01755 | | | 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: 406637 ave 406637 max 406637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406637 Ave neighs/atom = 101.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291372155254, Press = 14.2393940105849 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 310.45295 -13267.995 0 -13107.518 879.76643 67374.781 9000 315.58958 -13268.072 0 -13104.94 -175.62345 67478.6 Loop time of 17.26 on 1 procs for 1000 steps with 4000 atoms Performance: 5.006 ns/day, 4.794 hours/ns, 57.937 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.01 | 17.01 | 17.01 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041017 | 0.041017 | 0.041017 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19158 | 0.19158 | 0.19158 | 0.0 | 1.11 Other | | 0.01764 | | | 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: 409733 ave 409733 max 409733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409733 Ave neighs/atom = 102.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.704021791168, Press = -5.06765553337447 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 315.58958 -13268.072 0 -13104.94 -175.62345 67478.6 10000 312.96107 -13266.069 0 -13104.296 -242.00122 67499.825 Loop time of 19.0593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.294 hours/ns, 52.468 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086158 | 0.086158 | 0.086158 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20735 | 0.20735 | 0.20735 | 0.0 | 1.09 Other | | 0.03334 | | | 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: 408425 ave 408425 max 408425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408425 Ave neighs/atom = 102.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544667666763, Press = 5.10072478083632 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 312.96107 -13266.069 0 -13104.296 -242.00122 67499.825 11000 313.25077 -13269.952 0 -13108.029 331.11898 67425.834 Loop time of 16.6441 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.623 hours/ns, 60.081 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.389 | 16.389 | 16.389 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051006 | 0.051006 | 0.051006 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18629 | 0.18629 | 0.18629 | 0.0 | 1.12 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: 408070 ave 408070 max 408070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408070 Ave neighs/atom = 102.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469951471111, Press = 1.6465369000854 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 313.25077 -13269.952 0 -13108.029 331.11898 67425.834 12000 313.86017 -13272.058 0 -13109.82 -973.93519 67537.134 Loop time of 15.8874 on 1 procs for 1000 steps with 4000 atoms Performance: 5.438 ns/day, 4.413 hours/ns, 62.943 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 1.14 Other | | 0.0489 | | | 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: 408788 ave 408788 max 408788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408788 Ave neighs/atom = 102.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415916862001, Press = -1.19476981408644 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 313.86017 -13272.058 0 -13109.82 -973.93519 67537.134 13000 311.21628 -13270.922 0 -13110.051 444.18263 67403.14 Loop time of 14.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.100 ns/day, 3.935 hours/ns, 70.598 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.991 | 13.991 | 13.991 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.86 Other | | 0.0176 | | | 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: 407986 ave 407986 max 407986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407986 Ave neighs/atom = 101.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362076330542, Press = 7.6757453259191 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 311.21628 -13270.922 0 -13110.051 444.18263 67403.14 14000 314.69192 -13271.575 0 -13108.907 1144.4523 67347.588 Loop time of 16.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.719 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.208 | 16.208 | 16.208 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033967 | 0.033967 | 0.033967 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.87 Other | | 0.03205 | | | 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: 412575 ave 412575 max 412575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412575 Ave neighs/atom = 103.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13728160004, Press = -3.39334184138867 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 251.35644 -13304.473 0 -13174.544 622.67063 67179.02 15000 250.37692 -13304.546 0 -13175.123 411.13578 67199.774 Loop time of 17.0487 on 1 procs for 1000 steps with 4000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.656 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034516 | 0.034516 | 0.034516 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18259 | 0.18259 | 0.18259 | 0.0 | 1.07 Other | | 0.03069 | | | 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: 414255 ave 414255 max 414255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414255 Ave neighs/atom = 103.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183394782441, Press = -1.64841938369523 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 250.37692 -13304.546 0 -13175.123 411.13578 67199.774 16000 251.4124 -13302.36 0 -13172.402 -303.65613 67274.457 Loop time of 15.8655 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.030 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.627 | 15.627 | 15.627 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070955 | 0.070955 | 0.070955 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.84 Other | | 0.03315 | | | 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: 413872 ave 413872 max 413872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413872 Ave neighs/atom = 103.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028647712863, Press = -1.40424117373432 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 251.4124 -13302.36 0 -13172.402 -303.65613 67274.457 17000 250.51584 -13305.289 0 -13175.795 -158.98285 67239.3 Loop time of 16.3286 on 1 procs for 1000 steps with 4000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.242 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.054 | 16.054 | 16.054 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051436 | 0.051436 | 0.051436 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 1.26 Other | | 0.01791 | | | 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: 413095 ave 413095 max 413095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413095 Ave neighs/atom = 103.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019971816455, Press = -4.39338189385052 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 250.51584 -13305.289 0 -13175.795 -158.98285 67239.3 18000 256.40359 -13302.545 0 -13170.007 863.45122 67168.64 Loop time of 14.1837 on 1 procs for 1000 steps with 4000 atoms Performance: 6.092 ns/day, 3.940 hours/ns, 70.504 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035053 | 0.035053 | 0.035053 | 0.0 | 0.25 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14152 | 0.14152 | 0.14152 | 0.0 | 1.00 Other | | 0.01771 | | | 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: 413433 ave 413433 max 413433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413433 Ave neighs/atom = 103.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915506036019, Press = -2.22356392323586 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 256.40359 -13302.545 0 -13170.007 863.45122 67168.64 19000 262.60011 -13303.278 0 -13167.538 606.40688 67193.339 Loop time of 15.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 5.634 ns/day, 4.260 hours/ns, 65.205 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.131 | 15.131 | 15.131 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15346 | 0.15346 | 0.15346 | 0.0 | 1.00 Other | | 0.01749 | | | 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: 413637 ave 413637 max 413637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413637 Ave neighs/atom = 103.409 Neighbor list builds = 0 Dangerous builds = 0 67242.41394818 ALL DONE Total wall time: 0:05:17 37 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 292.70362 -13277.768 0 -13126.466 226.11035 67377.959 20000 292.60883 -13280.648 0 -13129.396 295.49898 67358.56 Loop time of 13.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.192 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.303 | 13.303 | 13.303 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033821 | 0.033821 | 0.033821 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.92 Other | | 0.01834 | | | 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: 410057 ave 410057 max 410057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410057 Ave neighs/atom = 102.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.057640900495, Press = 0.370112208755397 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 292.60883 -13280.648 0 -13129.396 295.49898 67358.56 21000 290.87943 -13279.516 0 -13129.157 14.910578 67391.617 Loop time of 12.8496 on 1 procs for 1000 steps with 4000 atoms Performance: 6.724 ns/day, 3.569 hours/ns, 77.823 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033227 | 0.033227 | 0.033227 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 1.07 Other | | 0.01749 | | | 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: 410242 ave 410242 max 410242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410242 Ave neighs/atom = 102.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18118896729, Press = 0.798556797516084 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 290.87943 -13279.516 0 -13129.157 14.910578 67391.617 22000 295.83425 -13282.821 0 -13129.9 444.32358 67340.919 Loop time of 12.7226 on 1 procs for 1000 steps with 4000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.600 timesteps/s 93.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034387 | 0.034387 | 0.034387 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.99 Other | | 0.01834 | | | 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: 409907 ave 409907 max 409907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409907 Ave neighs/atom = 102.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.258121473715, Press = 1.85001530383018 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 295.83425 -13282.821 0 -13129.9 444.32358 67340.919 23000 288.24422 -13281.936 0 -13132.939 1573.2948 67227.098 Loop time of 12.8558 on 1 procs for 1000 steps with 4000 atoms Performance: 6.721 ns/day, 3.571 hours/ns, 77.786 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 | 12.686 | 12.686 | 12.686 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032634 | 0.032634 | 0.032634 | 0.0 | 0.25 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.93 Other | | 0.01733 | | | 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: 410386 ave 410386 max 410386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410386 Ave neighs/atom = 102.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.289025916798, Press = -1.14727398758427 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 288.24422 -13281.936 0 -13132.939 1573.2948 67227.098 24000 293.22139 -13278.027 0 -13126.458 38.160439 67397.677 Loop time of 11.9119 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.950 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 0.28 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.13533 | 0.13533 | 0.13533 | 0.0 | 1.14 Other | | 0.01729 | | | 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: 411439 ave 411439 max 411439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411439 Ave neighs/atom = 102.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242012239998, Press = -1.88471344880406 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 293.22139 -13278.027 0 -13126.458 38.160439 67397.677 25000 292.09032 -13278.841 0 -13127.856 -487.85852 67436.711 Loop time of 12.5049 on 1 procs for 1000 steps with 4000 atoms Performance: 6.909 ns/day, 3.474 hours/ns, 79.969 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.269 | 12.269 | 12.269 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063285 | 0.063285 | 0.063285 | 0.0 | 0.51 Out28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1232 | 0.1232 | 0.1232 | 0.0 | 1.02 Other | | 0.01847 | | | 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: 408389 ave 408389 max 408389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408389 Ave neighs/atom = 102.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97262428672, Press = -0.402978452853285 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 331.18361 -13256.247 0 -13085.055 339.19998 67495.735 26000 324.01422 -13257.168 0 -13089.681 -478.24479 67564.005 Loop time of 14.5422 on 1 procs for 1000 steps with 4000 atoms Performance: 5.941 ns/day, 4.039 hours/ns, 68.765 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.299 | 14.299 | 14.299 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066293 | 0.066293 | 0.066293 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15869 | 0.15869 | 0.15869 | 0.0 | 1.09 Other | | 0.01815 | | | 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: 407081 ave 407081 max 407081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407081 Ave neighs/atom = 101.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956866434383, Press = -1.35765836594992 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 324.01422 -13257.168 0 -13089.681 -478.24479 67564.005 27000 329.56871 -13257.555 0 -13087.198 1184.1326 67418.322 Loop time of 12.3029 on 1 procs for 1000 steps with 4000 atoms Performance: 7.023 ns/day, 3.417 hours/ns, 81.282 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03598 | 0.03598 | 0.03598 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13064 | 0.13064 | 0.13064 | 0.0 | 1.06 Other | | 0.01866 | | | 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: 407542 ave 407542 max 407542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407542 Ave neighs/atom = 101.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834911555842, Press = 0.30523111769322 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 329.56871 -13257.555 0 -13087.198 1184.1326 67418.322 28000 337.53197 -13255.624 0 -13081.15 -1811.5399 67700.822 Loop time of 11.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.371 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.809 | 11.809 | 11.809 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 1.09 Other | | 0.01856 | | | 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: 407946 ave 407946 max 407946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407946 Ave neighs/atom = 101.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839311516965, Press = -1.7722422976193 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 337.53197 -13255.624 0 -13081.15 -1811.5399 67700.822 29000 333.58216 -13257.662 0 -13085.229 926.68896 67451.264 Loop time of 11.9632 on 1 procs for 1000 steps with 4000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.590 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.778 | 11.778 | 11.778 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.09 Other | | 0.0191 | | | 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: 406175 ave 406175 max 406175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406175 Ave neighs/atom = 101.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867238285296, Press = 0.45945808243209 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 333.58216 -13257.662 0 -13085.229 926.68896 67451.264 30000 334.00479 -13256.836 0 -13084.185 -143.192 67551.717 Loop time of 12.1313 on 1 procs for 1000 steps with 4000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.431 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13256 | 0.13256 | 0.13256 | 0.0 | 1.09 Other | | 0.01932 | | | 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: 407443 ave 407443 max 407443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407443 Ave neighs/atom = 101.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88781312735, Press = -0.681519319661469 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 334.00479 -13256.836 0 -13084.185 -143.192 67551.717 31000 334.01528 -13256.098 0 -13083.442 169.91661 67522.244 Loop time of 11.9584 on 1 procs for 1000 steps with 4000 atoms Performance: 7.225 ns/day, 3.322 hours/ns, 83.623 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.762 | 11.762 | 11.762 | 0.0 | 98.35 Neigh | 0.012661 | 0.012661 | 0.012661 | 0.0 | 0.11 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 1.08 Other | | 0.01897 | | | 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: 407211 ave 407211 max 407211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407211 Ave neighs/atom = 101.803 Neighbor list builds = 1 Dangerous builds = 0 67529.0299887206 ALL DONE Total wall time: 0:07:37