LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 0 0) to (40.5001 40.5001 40.5001) 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13560.008 0 -13429.152 2103.977 66430.629 1000 263.54868 -13424.068 0 -13287.837 -761.87722 67579.533 Loop time of 10.2259 on 1 procs for 1000 steps with 4000 atoms Performance: 8.449 ns/day, 2.841 hours/ns, 97.791 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9812 | 9.9812 | 9.9812 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041188 | 0.041188 | 0.041188 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18421 | 0.18421 | 0.18421 | 0.0 | 1.80 Other | | 0.01926 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 263.54868 -13424.068 0 -13287.837 -761.87722 67579.533 2000 251.69773 -13428.331 0 -13298.226 -103.32869 67490.032 Loop time of 12.3182 on 1 procs for 1000 steps with 4000 atoms Performance: 7.014 ns/day, 3.422 hours/ns, 81.181 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05451 | 0.05451 | 0.05451 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23936 | 0.23936 | 0.23936 | 0.0 | 1.94 Other | | 0.04816 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250775 ave 250775 max 250775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250775 Ave neighs/atom = 62.6938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 251.69773 -13428.331 0 -13298.226 -103.32869 67490.032 3000 257.90689 -13426.208 0 -13292.893 320.05055 67476.739 Loop time of 11.3123 on 1 procs for 1000 steps with 4000 atoms Performance: 7.638 ns/day, 3.142 hours/ns, 88.399 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.23213 | 0.23213 | 0.23213 | 0.0 | 2.05 Other | | 0.01916 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251468 ave 251468 max 251468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251468 Ave neighs/atom = 62.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 257.90689 -13426.208 0 -13292.893 320.05055 67476.739 4000 256.3823 -13430.074 0 -13297.547 -233.05715 67491.611 Loop time of 10.1137 on 1 procs for 1000 steps with 4000 atoms Performance: 8.543 ns/day, 2.809 hours/ns, 98.876 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8505 | 9.8505 | 9.8505 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.43 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1826 | 0.1826 | 0.1826 | 0.0 | 1.81 Other | | 0.03736 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252242 ave 252242 max 252242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252242 Ave neighs/atom = 63.0605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 256.3823 -13430.074 0 -13297.547 -233.05715 67491.611 5000 251.56415 -13424.534 0 -13294.497 -216.31044 67519.778 Loop time of 12.3732 on 1 procs for 1000 steps with 4000 atoms Performance: 6.983 ns/day, 3.437 hours/ns, 80.820 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.104 | 12.104 | 12.104 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045353 | 0.045353 | 0.045353 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.2052 | 0.2052 | 0.2052 | 0.0 | 1.66 Other | | 0.0189 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251537 ave 251537 max 251537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251537 Ave neighs/atom = 62.8843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.932920648674, Press = -164.835434467757 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.56415 -13424.534 0 -13294.497 -216.31044 67519.778 6000 0 328.46004 -13383.112 0 -13213.328 -1224.0865 67956.529 Loop time of 11.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.424 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 | 10.732 | 10.732 | 10.732 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041331 | 0.041331 | 0.041331 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2658 | 0.2658 | 0.2658 | 0.0 | 2.40 Other | | 0.01966 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249355 ave 249355 max 249355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249355 Ave neighs/atom = 62.3387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102956395428, Press = 9.69319052232184 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 328.46004 -13383.112 0 -13213.328 -1224.0865 67956.529 7000 334.67541 -13379.229 0 -13206.231 1462.0932 67759.606 Loop time of 11.4687 on 1 procs for 1000 steps with 4000 atoms Performance: 7.534 ns/day, 3.186 hours/ns, 87.194 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028156 | 0.028156 | 0.028156 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20965 | 0.20965 | 0.20965 | 0.0 | 1.83 Other | | 0.01934 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247610 ave 247610 max 247610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247610 Ave neighs/atom = 61.9025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250653172548, Press = -4.20491652791149 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 334.67541 -13379.229 0 -13206.231 1462.0932 67759.606 8000 330.91333 -13379.975 0 -13208.923 -512.20171 67922.467 Loop time of 11.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 7.563 ns/day, 3.173 hours/ns, 87.531 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041509 | 0.041509 | 0.041509 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29277 | 0.29277 | 0.29277 | 0.0 | 2.56 Other | | 0.04166 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250477 ave 250477 max 250477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250477 Ave neighs/atom = 62.6193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960344333714, P14.2102204577152 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 313.60676 -13393.135 0 -13231.028 -1254.3527 67886.061 9000 309.66204 -13397.113 0 -13237.045 322.95011 67710.108 Loop time of 12.7571 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.388 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.452 | 12.452 | 12.452 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048864 | 0.048864 | 0.048864 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23642 | 0.23642 | 0.23642 | 0.0 | 1.85 Other | | 0.02012 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248102 ave 248102 max 248102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248102 Ave neighs/atom = 62.0255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739383850779, Press = 10.7133170929289 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 309.66204 -13397.113 0 -13237.045 322.95011 67710.108 10000 315.65918 -13392.678 0 -13229.51 425.12807 67741.306 Loop time of 11.3382 on 1 procs for 1000 steps with 4000 atoms Performance: 7.620 ns/day, 3.150 hours/ns, 88.197 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044365 | 0.044365 | 0.044365 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16872 | 0.16872 | 0.16872 | 0.0 | 1.49 Other | | 0.01917 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250817 ave 250817 max 250817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250817 Ave neighs/atom = 62.7043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.482273977595, Press = 1.63102650947504 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.65918 -13392.678 0 -13229.51 425.12807 67741.306 11000 310.07934 -13396.641 0 -13236.357 -348.96774 67778.429 Loop time of 11.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 7.607 ns/day, 3.155 hours/ns, 88.040 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 | 11.05 | 11.05 | 11.05 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058317 | 0.058317 | 0.058317 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21808 | 0.21808 | 0.21808 | 0.0 | 1.92 Other | | 0.03216 | | | 0.28 Nlocal: 4000 ave000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252047 ave 252047 max 252047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252047 Ave neighs/atom = 63.0117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.295614229025, Press = 0.250311399209296 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 258.89383 -13426.897 0 -13293.072 -757.14263 67562.221 12000 253.20186 -13426.835 0 -13295.952 -204.9925 67514.273 Loop time of 11.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.185 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.026 | 11.026 | 11.026 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.80 Other | | 0.05116 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250638 ave 250638 max 250638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250638 Ave neighs/atom = 62.6595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374255559529, Press = -5.62588721238802 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 253.20186 -13426.835 0 -13295.952 -204.9925 67514.273 13000 258.76451 -13422.019 0 -13288.26 1502.9874 67398.123 Loop time of 11.0372 on 1 procs for 1000 steps with 4000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.603 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22375 | 0.22375 | 0.22375 | 0.0 | 2.03 Other | | 0.01855 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251235 ave 251235 max 251235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251235 Ave neighs/atom = 62.8088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.51838730256, Press = 0.980272147247796 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 258.76451 -13422.019 0 -13288.26 1502.9874 67398.123 14000 257.3016 -13428.52 0 -13295.518 -549.99925 67530.604 Loop time of 13.2565 on 1 procs for 1000 steps with 4000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.435 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.915 | 12.915 | 12.915 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074265 | 0.074265 | 0.074265 | 0.0 | 0.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24845 | 0.24845 | 0.24845 | 0.0 | 1.87 Other | | 0.01903 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253117 ave 253117 max 253117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253117 Ave neighs/atom = 63.2792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.596189540307, Press = 0.60213365782623 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 257.3016 -13428.52 0 -13295.518 -549.99925 67530.604 15000 251.17675 -13426.088 0 -13296.252 -204.65114 67509.953 Loop time of 11.8022 on 1 procs for 1000 steps with 4000 atoms Performance: 7.321 ns/day, 3.278 hours/ns, 84.730 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.533 | 11.533 | 11.533 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044924 | 0.044924 | 0.044924 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17427 | 0.17427 | 0.17427 | 0.0 | 1.48 Other | | 0.05029 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250955 ave 250955 max 250955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250955 Ave neighs/atom = 62.7388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.61399286001, Press = -1.63750312308155 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 251.17675 -13426.088 0 -13296.252 -204.65114 67509.953 16000 254.32672 -13427.116 0 -13295.651 683.04409 67436.247 Loop time of 10.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 8.053 ns/day, 2.980 hours/ns, 93.207 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 | 10.419 | 10.419 | 10.419 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074985 | 0.074985 | 0.074985 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21734 | 0.21734 | 0.21734 | 0.0 | 2.03 Other | | 0.01774 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251295 ave 251295 max 251295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251295 Ave neighs/atom = 62.8237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650509426204, Press = -0.942586191022109 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 254.32672 -13427.116 0 -13295.651 683.04409 67436.247 17000 250.55619 -13425.699 0 -13296.184 -5.5692105 67497.705 Loop time of 11.3829 on 1 procs for 1000 steps with 4000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.851 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19544 | 0.19544 | 0.19544 | 0.0 | 1.72 Other | | 0.05065 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252317 ave 252317 max 252317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252317 Ave neighs/atom = 63.0793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.641854357506, Press = 2.16386895647684 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 250.55619 -13425.699 0 -13296.184 -5.5692105 67497.705 18000 251.3849 -13426.798 0 -13296.855 -1054.2582 67583.753 Loop time of 10.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 8.308 ns/day, 2.889 hours/ns, 96.162 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.202 | 10.202 | 10.202 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028567 | 0.028567 | 0.028567 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 1.45 Other | | 0.01771 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251585 ave 251585 max 251585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251585 Ave neighs/atom = 62.8963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468062511742, Press = -1.44898741748098 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.3849 -13426.798 0 -13296.855 -1054.2582 67583.753 19000 253.17657 -13428.688 0 -13297.818 383.5585 67444.004 Loop time of 10.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 8.628 ns/day, 2.782 hours/ns, 99.860 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7553 | 9.7553 | 9.7553 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 2.03 Other | | 0.02892 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251082 ave 251082 max 251082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251082 Ave neighs/atom = 62.7705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45874649687, Press = -1.2898371340331 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.17657 -13428.688 0 -13297.818 383.5585 67444.004 20000 252.9113 -13426.25 0 -13295.518 217.58767 67482.836 Loop time of 9.81766 on 1 procs for 1000 steps with 4000 atoms Performance: 8.800 ns/day, 2.727 hours/ns, 101.857 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5689 | 9.5689 | 9.5689 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023882 | 0.023882 | 0.023882 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17854 | 0.17854 | 0.17854 | 0.0 | 1.82 Other | | 0.04629 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252121 ave 252121 max 252121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252121 Ave neighs/atom = 63.0303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387652853025, Press = 0.417846241261852 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.9113 -13426.25 0 -13295.518 217.58767 67482.836 21000 248.85162 -13429.088 0 -13300.454 -145.00619 67486.614 Loop time of 10.7367 on 1 procs for 1000 steps with 4000 atoms Performance: 8.047 ns/day, 2.982 hours/ns, 93.139 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067581 | 0.067581 | 0.067581 | 0.0 | 0.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21916 | 0.21916 | 0.21916 | 0.0 | 2.04 Other | | 0.04423 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251903 ave 251903 max 251903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251903 Ave neighs/atom = 62.9757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.34693469289, Press = -0.403058637564461 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 248.85162 -13429.088 0 -13300.454 -145.00619 67486.614 22000 248.82807 -13422.535 0 -13293.913 -64.945199 67526.392 Loop time of 9.82597 on 1 procs for 1000 steps with 4000 atoms Performance: 8.793 ns/day, 2.729 hours/ns, 101.771 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4817 | 9.4817 | 9.4817 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068462 | 0.068462 | 0.068462 | 0.0 | 0.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26027 | 0.26027 | 0.26027 | 0.0 | 2.65 Other | | 0.01549 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 Neighs: 248643 ave 248643 max 248643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248643 Ave neighs/atom = 62.1608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.611852755185, Press = 3.04127328931103 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 308.04629 -13391.678 0 -13232.446 244.63878 67755.718 23000 314.99722 -13396.944 0 -13234.118 403.7785 67710.958 Loop time of 9.83661 on 1 procs for 1000 steps with 4000 atoms Performance: 8.784 ns/day, 2.732 hours/ns, 101.661 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 | 9.6292 | 9.6292 | 9.6292 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13742 | 0.13742 | 0.13742 | 0.0 | 1.40 Other | | 0.03265 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250118 ave 250118 max 250118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250118 Ave neighs/atom = 62.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649824428992, Press = 1.58796380925459 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 314.99722 -13396.944 0 -13234.118 403.7785 67710.958 24000 314.72356 -13392.957 0 -13230.273 -177.08721 67785.951 Loop time of 13.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.584 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02742 | 0.02742 | 0.02742 | 0.0 | 0.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22367 | 0.22367 | 0.22367 | 0.0 | 1.65 Other | | 0.02972 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250700 ave 250700 max 250700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250700 Ave neighs/atom = 62.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.626224818663, Press = -0.652539753633322 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 314.72356 -13392.957 0 -13230.273 -177.08721 67785.951 25000 312.77319 -13393.856 0 -13232.18 -1147.4956 67862.764 Loop time of 9.94979 on 1 procs for 1000 steps with 4000 atoms Performance: 8.684 ns/day, 2.764 hours/ns, 100.505 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7706 | 9.7706 | 9.7706 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024951 | 0.024951 | 0.024951 | | 0.0 | 0.26 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.14787 | 0.14787 | 0.14787 | 0.0 | 1.58 Other | | 0.03765 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251842 ave 251842 max 251842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251842 Ave neighs/atom = 62.9605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421432073061, Press = -1.03398180375195 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 253.46735 -13423.921 0 -13292.901 -377.01268 67543.048 26000 255.90002 -13428.296 0 -13296.018 489.36412 67445.018 Loop time of 11.1726 on 1 procs for 1000 steps with 4000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.505 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057795 | 0.057795 | 0.057795 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21918 | 0.21918 | 0.21918 | 0.0 | 1.96 Other | | 0.01626 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251398 ave 251398 max 251398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251398 Ave neighs/atom = 62.8495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422437069146, Press = -0.571183047099324 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 255.90002 -13428.296 0 -13296.018 489.36412 67445.018 27000 250.60346 -13424.502 0 -13294.962 -89.131797 67511.043 Loop time of 12.0656 on 1 procs for 1000 steps with 4000 atoms Performance: 7.161 ns/day, 3.352 hours/ns, 82.880 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.784 | 11.784 | 11.784 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037503 | 0.037503 | 0.037503 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21228 | 0.21228 | 0.21228 | 0.0 | 1.76 Other | | 0.03157 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252438 ave 252438 max 252438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252438 Ave neighs/atom = 63.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468724384145, Press = 0.223597113979592 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.60346 -13424.502 0 -13294.962 -89.131797 67511.043 28000 251.29908 -13426.471 0 -13296.572 -185.00731 67509.417 Loop time of 9.27421 on 1 procs for 1000 steps with 4000 atoms Performance: 9.316 ns/day, 2.576 hours/ns, 107.826 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0597 | 9.0597 | 9.0597 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02419 | 0.02419 | 0.02419 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 1.75 Other | | 0.02778 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251503 ave 251503 max 251503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251503 Ave neighs/atom = 62.8757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444595773871, Press = -0.616625277391017 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 251.29908 -13426.471 0 -13296.572 -185.00731 67509.417 29000 254.50598 -13424.713 0 -13293.156 375.87973 67477.011 Loop time of 10.5169 on 1 procs for 1000 steps with 4000 atoms Performance: 8.215 ns/day, 2.921 hours/ns, 95.085 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 | 10.274 | 10.274 | 10.274 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03672 | 0.03672 | 0.03672 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.19097 | 0.19097 | 0.19097 | 0.0 | 1.82 Other | | 0.01552 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251482 ave 251482 max 251482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251482 Ave neighs/atom = 62.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429613010539, Press = -0.428915276033974 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 254.50598 -13424.713 0 -13293.156 375.87973 67477.011 30000 252.66932 -13429.672 0 -13299.064 67.017517 67470.973 Loop time of 10.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 8.061 ns/day, 2.977 hours/ns, 93.303 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040969 | 0.040969 | 0.040969 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15511 | 0.15511 | 0.15511 | 0.0 | 1.45 Other | | 0.03205 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251866 ave 251866 max 251866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251866 Ave neighs/atom = 62.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36701634678, Press = -0.111074733514382 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Vol0000 306.23301 -13392.418 0 -13234.122 282.09443 67747.805 31000 314.27265 -13390.428 0 -13227.977 633.3727 67735.775 Loop time of 9.57143 on 1 procs for 1000 steps with 4000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.478 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3672 | 9.3672 | 9.3672 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 1.57 Other | | 0.01649 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249981 ave 249981 max 249981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249981 Ave neighs/atom = 62.4952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.695440694901, Press = 1.41532057305946 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 314.27265 -13390.428 0 -13227.977 633.3727 67735.775 32000 309.56755 -13392.29 0 -13232.271 923.07296 67700.106 Loop time of 10.2147 on 1 procs for 1000 steps with 4000 atoms Performance: 8.458 ns/day, 2.837 hours/ns, 97.898 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9929 | 9.9929 | 9.9929 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17782 | 0.17782 | 0.17782 | 0.0 | 1.74 Other | | 0.0175 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250254 ave 250254 max 250254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250254 Ave neighs/atom = 62.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755555364362, Press = 0.398224188630122 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 309.56755 -13392.29 0 -13232.271 923.07296 67700.106 33000 312.57125 -13390.055 0 -13228.483 -689.01009 67854.602 Loop time of 8.66907 on 1 procs for 1000 steps with 4000 atoms Performance: 9.966 ns/day, 2.408 hours/ns, 115.353 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4647 | 8.4647 | 8.4647 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 1.74 Other | | 0.02856 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250500 ave 250500 max 250500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250500 Ave neighs/atom = 62.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841529891334, Press = -0.423923961420187 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 312.57125 -13390.055 0 -13228.483 -689.01009 67854.602 34000 311.10199 -13394.542 0 -13233.73 -1114.1847 67858.716 Loop time of 9.07875 on 1 procs for 1000 steps with 4000 atoms Performance: 9.517 ns/day, 2.522 hours/ns, 110.147 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8443 | 8.8443 | 8.8443 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048834 | 0.048834 | 0.048834 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15646 | 0.15646 | 0.15646 | 0.0 | 1.72 Other | | 0.02914 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248961 ave 248961 max 248961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248961 Ave neighs/atom = 62.2403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903805488961, Press = 0.985304604050121 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 311.10199 -13394.542 0 -13233.73 -1114.1847 67858.716 35000 318.51612 -13392.142 0 -13227.498 -50.30006 67783.182 Loop time of 8.02708 on 1 procs for 1000 steps with 4000 atoms Performance: 10.764 ns/day, 2.230 hours/ns, 124.578 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8496 | 7.8496 | 7.8496 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025339 | 0.025339 | 0.025339 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13551 | 0.13551 | 0.13551 | 0.0 | 1.69 Other | | 0.01664 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248613 ave 248613 max 248613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248613 Ave neighs/atom = 62.1532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969754033672, Press = 1.6134711889689 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 318.51612 -13392.142 0 -13227.498 -50.30006 67783.182 36000 318.47782 -13393.122 0 -13228.497 188.44942 67756.36 Loop time of 9.57541 on 1 procs for 1000 steps with 4000 atoms Performance: 9.023 ns/day, 2.660 hours/ns, 104.434 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3666 | 9.3666 | 9.3666 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041152 | 0.041152 | 0.041152 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 1.58 Other | | 0.01628 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249440 ave 249440 max 249440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249440 Ave neighs/atom = 62.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98320588754, Press = 0.92925954855778 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 318.47782 -13393.122 0 -13228.497 188.44942 67756.36 37000 307.36098 -13395.539 0 -13236.661 506.47652 67705.49 Loop time of 8.71672 on 1 procs for 1000 steps with 4000 atoms Performance: 9.912 ns/day, 2.421 hours/ns, 114.722 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 | 8.4919 | 8.4919 | 8.4919 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052201 | 0.052201 | 0.052201 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15643 | 0.15643 | 0.15643 | 0.0 | 1.79 Other | | 0.01613 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249808 ave 249808 max 249808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249808 Ave neighs/atom = 62.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933417705844, Press = 0.756386756253586 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 307.36098 -13395.539 0 -13236.661 506.47652 67705.49 38000 312.76698 -13390.607 0 -13228.934 334.12326 67758.055 Loop time of 8.50937 on 1 procs for 1000 steps with 4000 atoms Performance: 10.154 ns/day, 2.364 hours/ns, 117.518 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 | 8.3421 | 8.3421 | 8.3421 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024318 | 0.024318 | 0.024318 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 1.49 Other | | 0.01586 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250068 ave 250068 max 250068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250068 Ave neighs/atom = 62.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887118698554, Press = 0.404821455017973 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 312.76698 -13390.607 0 -13228.934 334.12326 67758.055 39000 318.60139 -13392.918 0 -13228.23 -188.60202 67797.702 Loop time of 8.56937 on 1 procs for 1000 steps with 4000 atoms Performance: 10.082 ns/day, 2.380 hours/ns, 116.695 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3943 | 8.3943 | 8.3943 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13475 | 0.13475 | 0.13475 | 0.0 | 1.57 Other | | 0.0161 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249802 ave 249802 max 249802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249802 Ave neighs/atom = 62.4505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883056476978, Press = 0.447391413483253 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 318.60139 -13392.918 0 -13228.23 -188.60202 67797.702 40000 312.81306 -13389.914 0 -13228.217 -261.43679 67817.025 Loop time of 8.55342 on 1 procs for 1000 steps with 4000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.912 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3836 | 8.3836 | 8.3836 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 1.48 Other | | 0.01696 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249081 ave 249081 max 249081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249081 Ave neighs/atom = 62.2702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92393263237, Press = 0.510998447777771 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 312.81306 -13389.914 0 -13228.217 -261.43679 67817.025 41000 316.55176 -13393.672 0 -13230.042 173.61512 67752.667 Loop time of 8.53522 on 1 procs for 1000 steps with 4000 atoms Performance: 10.123 ns/day, 2.371 hours/ns, 117.162 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3412 | 8.3412 | 8.3412 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14059 | 0.14059 | 0.14059 | 0.0 | 1.65 Other | | 0.01645 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249375 ave 249375 max 249375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249375 Ave neighs/atom = 62.3438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936059348558, Press = 1.35028951633384 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 316.55176 -13393.672 0 -13230.042 173.61512 67752.667 42000 315.08341 -13395.12 0 -13232.25 790.23103 67686.743 Loop time of 7.98695 on 1 procs for 1000 steps with 4000 atoms Performance: 10.818 ns/day, 2.219 hours/ns, 125.204 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7803 | 7.7803 | 7.7803 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 2.09 Other | | 0.0159 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250016 ave 250016 max 250016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250016 Ave neighs/atom = 62.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986144943118, Press = 0.280436772193218 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 315.08341 -13395.12 0 -13232.25 790.23103 67686.743 43000 310.72739 -13393.333 0 -13232.715 -66.691025 67770.33 Loop time of 8.96033 on 1 procs for 1000 steps with 4000 atoms Performance: 9.643 ns/day, 2.489 hours/ns, 111.603 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7793 | 8.7793 | 8.7793 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13933 | 0.13933 | 0.13933 | 0.0 | 1.55 Other | | 0.01651 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250465 ave 250465 max 250465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250465 Ave neighs/atom = 62.6163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025713659161, Press = -0.637116027568634 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 310.72739 -13393.333 0 -13232.715 -66.691025 67770.33 44000 313.43701 -13390.219 0 -13228.199 -1766.8272 67936.735 Loop time of 8.76549 on 1 procs for 1000 steps with 4000 atoms Performance: 9.857 ns/day, 2.435 hours/ns, 114.084 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5139 | 8.5139 | 8.5139 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045156 | 0.045156 | 0.045156 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1906 | 0.1906 | 0.1906 | 0.0 | 2.17 Other | | 0.01584 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249913 ave 249913 max 249913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249913 Ave neighs/atom = 62.4783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.074153193098, Press = 0.306326340615045 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 313.43701 -13390.219 0 -13228.199 -1766.8272 67936.735 45000 315.59157 -13392.86 0 -13229.727 -100.99913 67778.895 Loop time of 8.91082 on 1 procs for 1000 steps with 4000 atoms Performance: 9.696 ns/day, 2.475 hours/ns, 112.223 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 | 8.7256 | 8.7256 | 8.7256 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14226 | 0.14226 | 0.14226 | 0.0 | 1.60 Other | | 0.01708 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247851 ave 247851 max 247851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247851 Ave neighs/atom = 61.9627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063835777788, Press = 1.28371853390995 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 315.59157 -13392.86 0 -13229.727 -100.99913 67778.895 46000 309.83918 -13393.837 0 -13233.677 686.55967 67699.499 Loop time of 7.93247 on 1 procs for 1000 steps with 4000 atoms Performance: 10.892 ns/day, 2.203 hours/ns, 126.064 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7524 | 7.7524 | 7.7524 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037816 | 0.037816 | 0.037816 | 0.0 | 0.48 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12551 | 0.12551 | 0.12551 | 0.0 | 1.58 Other | | 0.01675 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249679 ave 249679 max 249679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249679 Ave neighs/atom = 62.4198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0632695636, Press = 0.65828066912057 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 309.83918 -13393.837 0 -13233.677 686.55967 67699.499 47000 315.12127 -13392.679 0 -13229.789 311.90436 67751.116 Loop time of 8.40253 on 1 procs for 1000 steps with 4000 atoms Performance: 10.283 ns/day, 2.334 hours/ns, 119.012 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1533 | 8.1533 | 8.1533 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16947 | 0.16947 | 0.16947 | 0.0 | 2.02 Other | | 0.05425 | | | 0.65 Nlocal: 4000 ave 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249213 ave 249213 max 249213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249213 Ave neighs/atom = 62.3032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663551610608, Press = 0.858959429396952 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 330.81085 -13382.264 0 -13211.264 -1040.0331 67951.91 48000 330.71894 -13387.347 0 -13216.394 552.7339 67775.741 Loop time of 7.93799 on 1 procs for 1000 steps with 4000 atoms Performance: 10.884 ns/day, 2.205 hours/ns, 125.977 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7519 | 7.7519 | 7.7519 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038909 | 0.038909 | 0.038909 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 1.63 Other | | 0.01738 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248360 ave 248360 max 248360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248360 Ave neighs/atom = 62.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686692387812, Press = -0.700690364332794 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 330.71894 -13387.347 0 -13216.394 552.7339 67775.741 49000 335.3118 -13382.004 0 -13208.678 -780.50885 67932.872 Loop time of 7.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 12.113 ns/day, 1.981 hours/ns, 140.201 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9711 | 6.9711 | 6.9711 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 1.71 Other | | 0.01593 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249684 ave 249684 max 249684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249684 Ave neighs/atom = 62.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.656156224725, Press = -0.368926620392847 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 335.3118 -13382.004 0 -13208.678 -780.50885 67932.872 50000 325.59468 -13383.428 0 -13215.124 754.64904 67784.951 Loop time of 6.85384 on 1 procs for 1000 steps with 4000 atoms Performance: 12.606 ns/day, 1.904 hours/ns, 145.904 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 | 6.6799 | 6.6799 | 6.6799 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13471 | 0.13471 | 0.13471 | 0.0 | 1.97 Other | | 0.01564 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248124 ave 248124 max 248124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248124 Ave neighs/atom = 62.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.633654729981, Press = 0.0219463299845226 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 325.59468 -13383.428 0 -13215.124 754.64904 67784.951 51000 333.36639 -13381.883 0 -13209.562 -297.47122 67890.097 Loop time of 6.48701 on 1 procs for 1000 steps with 4000 atoms Performance: 13.319 ns/day, 1.802 hours/ns, 154.154 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3329 | 6.3329 | 6.3329 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11451 | 0.11451 | 0.11451 | 0.0 | 1.77 Other | | 0.01591 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250198 ave 250198 max 250198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250198 Ave neighs/atom = 62.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639008895063, Press = -0.933949473186696 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.36639 -13381.883 0 -13209.562 -297.47122 67890.097 52000 334.14023 -13381.25 0 -13208.529 -342.45667 67897.747 Loop time of 6.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 13.102 ns/day, 1.832 hours/ns, 151.641 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 | 6.4388 | 6.4388 | 6.4388 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11607 | 0.11607 | 0.11607 | 0.0 | 1.76 Other | | 0.01582 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248809 ave 248809 max 248809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248809 Ave neighs/atom = 62.2022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616535871491, Press = 0.353824877361461 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 334.14023 -13381.25 0 -13208.529 -342.45667 67897.747 53000 336.62923 -13380.554 0 -13206.547 1130.1319 67782.281 Loop time of 6.49303 on 1 procs for 1000 steps with 4000 atoms Performance: 13.307 ns/day, 1.804 hours/ns, 154.011 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3395 | 6.3395 | 6.3395 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11421 | 0.11421 | 0.11421 | 0.0 | 1.76 Other | | 0.01574 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248490 ave 248490 max 248490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248490 Ave neighs/atom = 62.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597114307728, Press = -0.709832635341332 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 336.62923 -13380.554 0 -13206.547 1130.1319 67782.281 54000 328.98659 -13382.744 0 -13212.687 -908.08814 67936.426 Loop time of 6.86557 on 1 procs for 1000 steps with 4000 atoms Performance: 12.585 ns/day, 1.907 hours/ns, 145.654 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 | 6.7026 | 6.7026 | 6.7026 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 1.78 Other | | 0.01648 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249852 ave 249852 max 249852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249852 Ave neighs/atom = 62.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.614417580506, Press = -0.591490519018344 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 328.98659 -13382.744 0 -13212.687 -908.08814 67936.426 55000 337.41239 -13382.089 0 -13207.677 915.84074 67788.634 Loop time of 6.92618 on 1 procs for 1000 steps with 4000 atoms Performance: 12.474 ns/day, 1.924 hours/ns, 144.380 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7598 | 6.7598 | 6.7598 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12476 | 0.12476 | 0.12476 | 0.0 | 1.80 Other | | 0.01681 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248059 ave 248059 max 248059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248059 Ave neighs/atom = 62.0147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.610716181266, Press = 0.325854292966274 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 337.41239 -13382.089 0 -13207.677 915.84074 67788.634 56000 329.68051 -13380.043 0 -13209.627 -100.70802 67881.826 Loop time of 7.12552 on 1 procs for 1000 steps with 4000 atoms Performance: 12.125 ns/day, 1.979 hours/ns, 140.341 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9424 | 6.9424 | 6.9424 | 0.0 | 97.43 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 0.20 Comm | 0.025695 | 0.025695 | 0.025695 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.78 Other | | 0.01699 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248210 ave 248210 max 248210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248210 Ave neighs/atom = 62.0525 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.612286393532, Press = -0.911339014541808 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 329.68051 -13380.043 0 -13209.627 -100.70802 67881.826 57000 335.2224 -13384.112 0 -13210.832 -226.91319 67874.924 Loop time of 6.98335 on 1 procs for 1000 steps with 4000 atoms Performance: 12.372 ns/day, 1.940 hours/ns, 143.198 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 | 6.8162 | 6.8162 | 6.8162 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025191 | 0.025191 | 0.025191 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12511 | 0.12511 | 0.12511 | 0.0 | 1.79 Other | | 0.01678 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249431 ave 249431 max 249431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249431 Ave neighs/atom = 62.3578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.62880690567, Press = -0.10048493172601 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 335.2224 -13384.112 0 -13210.832 -226.91319 67874.924 58000 344.89255 -13383.586 0 -13205.307 -268.86322 67881.861 Loop time of 6.96166 on 1 procs for 1000 steps with 4000 atoms Performance: 12.411 ns/day, 1.934 hours/ns, 143.644 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 | 6.7946 | 6.7946 | 6.7946 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 1.80 Other | | 0.01677 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248877 ave 248877 max 248877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248877 Ave neighs/atom = 62.2193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663689500546, Press = -0.457063676365877 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 344.89255 -13383.586 0 -13205.307 -268.86322 67881.861 59000 331.39141 -13382.177 0 -13210.877 142.11722 67846.995 Loop time of 7.09267 on 1 procs for 1000 steps with 4000 atoms Performance: 12.182 ns/day, 1.970 hours/ns, 140.991 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 | 6.9216 | 6.9216 | 6.9216 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1279 | 0.1279 | 0.1279 | 0.0 | 1.80 Other | | 0.01722 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248498 ave 248498 max 248498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248498 Ave neighs/atom = 62.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713185196593, Press = 0.14701235573603 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 331.39141 -13382.177 0 -13210.877 142.11722 67846.995 60000 335.83663 -13379.096 0 -13205.498 713.96376 67818.962 Loop time of 7.05032 on 1 procs for 1000 steps with 4000 atoms Performance: 12.255 ns/day, 1.958 hours/ns, 141.837 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8815 | 6.8815 | 6.8815 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12619 | 0.12619 | 0.12619 | 0.0 | 1.79 Other | | 0.01714 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248948 ave 248948 max 248948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248948 Ave neighs/atom = 62.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740648455575, Press = -0.866523578866 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 335.83663 -13379.096 0 -13205.498 713.96376 67818.962 61000 332.44591 -13379.682 0 -13207.837 -1667.3651 68027.514 Loop time of 6.99842 on 1 procs for 1000 steps with 4000 atoms Performance: 12.346 ns/day, 1.944 hours/ns, 142.889 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8314 | 6.8314 | 6.8314 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1254 | 0.1254 | 0.1254 | 0.0 | 1.79 Other | | 0.01675 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249629 ave 249629 max 249629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249629 Ave neighs/atom = 62.4072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796925660436, Press = 0.14024937815381 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 332.44591 -13379.682 0 -13207.837 -1667.3651 68027.514 62000 335.16702 -13381.947 0 -13208.695 1347.2266 67745.975 Loop time of 7.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 12.218 ns/day, 1.964 hours/ns, 141.407 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 | 6.9018 | 6.9018 | 6.9018 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 1.80 Other | | 0.01695 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246898 ave 246898 max 246898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246898 Ave neighs/atom = 61.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804521889536, Press = -0.0429580686451624 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 335.16702 -13381.947 0 -13208.695 1347.2266 67745.975 63000 333.83382 -13382.868 0 -13210.305 -447.13282 67897.628 Loop time of 6.93659 on 1 procs for 1000 steps with 4000 atoms Performance: 12.456 ns/day, 1.927 hours/ns, 144.163 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 | 6.7704 | 6.7704 | 6.7704 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12448 | 0.12448 | 0.12448 | 0.0 | 1.79 Other | | 0.01693 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250733 ave 250733 max 250733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250733 Ave neighs/atom = 62.6833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848825944039, Press = -0.544817972351913 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 333.83382 -13382.868 0 -13210.305 -447.13282 67897.628 64000 330.48433 -13382.082 0 -13211.251 247.99268 67841.029 Loop time of 7.07508 on 1 procs for 1000 steps with 4000 atoms Performance: 12.212 ns/day, 1.965 hours/ns, 141.341 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9072 | 6.9072 | 6.9072 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025123 | 0.025123 | 0.025123 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12578 | 0.12578 | 0.12578 | 0.0 | 1.78 Other | | 0.01696 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249118 ave 249118 max 249118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249118 Ave neighs/atom = 62.2795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881738821401, Press = 0.238934811032242 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 330.48433 -13382.082 0 -13211.251 247.99268 67841.029 65000 327.27997 -13378.214 0 -13209.039 750.04287 67816.664 Loop time of 7.03381 on 1 procs for 1000 steps with 4000 atoms Performance: 12.284 ns/day, 1.954 hours/ns, 142.170 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 | 6.864 | 6.864 | 6.864 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12711 | 0.12711 | 0.12711 | 0.0 | 1.81 Other | | 0.01683 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249245 ave 249245 max 249245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249245 Ave neighs/atom = 62.3113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915949770462, Press = -0.701729042287114 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 327.27997 -13378.214 0 -13209.039 750.04287 67816.664 66000 326.64635 -13381.5 0 -13212.653 -589.4634 67917.408 Loop time of 7.11813 on 1 procs for 1000 steps with 4000 atoms Performance: 12.138 ns/day, 1.977 hours/ns, 140.486 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 | 6.9471 | 6.9471 | 6.9471 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025621 | 0.025621 | 0.025621 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 1.80 Other | | 0.01706 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249916 ave 249916 max 249916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249916 Ave neighs/atom = 62.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941491545147, Press = 0.0745281221134835 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 326.64635 -13381.5 0 -13212.653 -589.4634 67917.408 67000 343.39529 -13380.063 0 -13202.558 573.00408 67841.491 Loop time of 6.96944 on 1 procs for 1000 steps with 4000 atoms Performance: 12.397 ns/day, 1.936 hours/ns, 143.484 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8028 | 6.8028 | 6.8028 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12479 | 0.12479 | 0.12479 | 0.0 | 1.79 Other | | 0.01687 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248406 ave 248406 max 248406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248406 Ave neighs/atom = 62.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97580931472, Press = -0.294017413216644 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 343.39529 -13380.063 0 -13202.558 573.00408 67841.491 68000 329.03803 -13382.036 0 -13211.953 -153.07815 67873.728 Loop time of 6.99272 on 1 procs for 1000 steps with 4000 atoms Performance: 12.356 ns/day, 1.942 hours/ns, 143.006 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8266 | 6.8266 | 6.8266 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 1.78 Other | | 0.01678 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249370 ave 249370 max 249370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249370 Ave neighs/atom = 62.3425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983227144201, Press = -0.361084672483358 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 329.03803 -13382.036 0 -13211.953 -153.07815 67873.728 69000 341.12042 -13381.988 0 -13205.659 -45.546917 67875.713 Loop time of 7.13016 on 1 procs for 1000 steps with 4000 atoms Performance: 12.118 ns/day, 1.981 hours/ns, 140.249 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 | 6.9601 | 6.9601 | 6.9601 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12734 | 0.12734 | 0.12734 | 0.0 | 1.79 Other | | 0.01693 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249058 ave 249058 max 249058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249058 Ave neighs/atom = 62.2645 Neighbor list builds = 0 Dangerous builds = 0 67865.4473594408 ALL DONE Total wall time: 0:10:12