LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 0 0) to (33.2813 33.2813 33.2813) 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -89931.342 0 -89800.486 3791.5605 36863.728 1000 269.96309 -89801.512 0 -89661.965 -2287.2845 36905.595 Loop time of 26.9438 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.484 hours/ns, 37.114 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.61 | 26.61 | 26.61 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078893 | 0.078893 | 0.078893 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21718 | 0.21718 | 0.21718 | 0.0 | 0.81 Other | | 0.03718 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46328e+06 ave 1.46328e+06 max 1.46328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1463276 Ave neighs/atom = 365.819 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 269.96309 -89801.512 0 -89661.965 -2287.2845 36905.595 2000 245.97817 -89793.751 0 -89666.602 -4315.935 36909.559 Loop time of 25.9731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.215 hours/ns, 38.501 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23621 | 0.23621 | 0.23621 | 0.0 | 0.91 Other | | 0.0648 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47045e+06 ave 1.47045e+06 max 1.47045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470452 Ave neighs/atom = 367.613 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 245.97817 -89793.751 0 -89666.602 -4315.935 36909.559 3000 244.3541 -89795.637 0 -89669.328 -1403.7367 36905.628 Loop time of 31.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.877 hours/ns, 31.290 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.521 | 31.521 | 31.521 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26899 | 0.26899 | 0.26899 | 0.0 | 0.84 Other | | 0.02427 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47075e+06 ave 1.47075e+06 max 1.47075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470754 Ave neighs/atom = 367.688 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 244.3541 -89795.637 0 -89669.328 -1403.7367 36905.628 4000 254.62012 -89794.905 0 -89663.289 8295.9875 36894.776 Loop time of 32.3169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.977 hours/ns, 30.944 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.923 | 31.923 | 31.923 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070156 | 0.070156 | 0.070156 | 0.0 | 0.22 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.27647 | 0.27647 | 0.27647 | 0.0 | 0.86 Other | | 0.04709 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47051e+06 ave 1.47051e+06 max 1.47051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470514 Ave neighs/atom = 367.628 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.62012 -89794.905 0 -89663.289 8295.9875 36894.776 5000 255.35602 -89802.131 0 -89670.134 2904.5172 36899.081 Loop time of 32.9369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.361 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.453 | 32.453 | 32.453 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095214 | 0.095214 | 0.095214 | 0.0 | 0.29 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.32867 | 0.32867 | 0.32867 | 0.0 | 1.00 Other | | 0.06042 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4706e+06 ave 1.4706e+06 max 1.4706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470600 Ave neighs/atom = 367.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.321817667436, Press = 1694.66569839172 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 255.35602 -89802.131 0 -89670.134 2904.5172 36899.081 6000 252.70442 -89795.099 0 -89664.473 -10091.3 36916.021 Loop time of 34.78 on 1 procs for 1000 steps with 4000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.752 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.313 | 34.313 | 34.313 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13648 | 0.13648 | 0.13648 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.28609 | 0.28609 | 0.28609 | 0.0 | 0.82 Other | | 0.04471 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470521 Ave neighs/atom = 367.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.111927339438, Press = 82.6401823565299 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 252.70442 -89795.099 0 -89664.473 -10091.3 36916.021 7000 255.0642 -89798.725 0 -89666.879 -3388.634 36907.342 Loop time of 35.9831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.995 hours/ns, 27.791 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.385 | 35.385 | 35.385 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.42659 | 0.42659 | 0.42659 | 0.0 | 1.19 Other | | 0.02526 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47067e+06 ave 1.47067e+06 max 1.47067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470669 Ave neighs/atom = 367.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918452985983, Press = 20.7037037270573 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 255.0642 -89798.725 0 -89666.879 -3388.634 36907.342 8000 246.72104 -89798.766 0 -89671.233 5302.9765 36897.092 Loop time of 31.2178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.672 hours/ns, 32.033 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.771 | 30.771 | 30.771 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085747 | 0.085747 | 0.085747 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.33738 | 0.33738 | 0.33738 | 0.0 | 1.08 Other | | 0.02313 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47065e+06 ave 1.47065e+06 max 1.47065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470652 Ave neighs/atom = 367.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828471393985, Press = 28.2632745418595 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 246.72104 -89798.766 0 -89671.233 5302.9765 36897.092 9000 256.61605 -89798.736 0 -89666.088 3203.755 36899.708 Loop time of 29.946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.318 hours/ns, 33.393 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.597 | 29.597 | 29.597 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099333 | 0.099333 | 0.099333 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18046 | 0.18046 | 0.18046 | 0.0 | 0.60 Other | | 0.06877 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4706e+06 ave 1.4706e+06 max 1.4706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470598 Ave neighs/atom = 367.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.616394522305, Press = 30.0903857342131 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 256.61605 -89798.736 0 -89666.088 3203.755 36899.708 10000 245.60306 -89801.307 0 -89674.352 -9409.8888 36913.477 Loop time of 29.4859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.930 ns/day, 8.191 hours/ns, 33.914 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.176 | 29.176 | 29.176 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17919 | 0.17919 | 0.17919 | 0.0 | 0.61 Other | | 0.02683 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47073e+06 ave 1.47073e+06 max 1.47073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470732 Ave neighs/atom = 367.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.39883357402, Press = 21.2032217811316 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 245.60306 -89801.307 0 -89674.352 -9409.8888 36913.477 11000 250.92055 -89795.772 0 -89666.068 -10405.906 36916.214 Loop time of 29.5015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.195 hours/ns, 33.897 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.125 | 29.125 | 29.125 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095813 | 0.095813 | 0.095813 | 0.0 | 0.32 Output | 1.812e-05 | 1.812881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.31821 | 0.31821 | 0.31821 | 0.0 | 0.97 Other | | 0.03967 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47064e+06 ave 1.47064e+06 max 1.47064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470636 Ave neighs/atom = 367.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.202456420384, Press = -25.1129738329253 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 313.55734 -89765.303 0 -89603.222 -8343.6321 36923.019 12000 313.5033 -89766.526 0 -89604.473 -294.74727 36913.332 Loop time of 32.4932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.026 hours/ns, 30.776 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.09 | 32.09 | 32.09 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25795 | 0.25795 | 0.25795 | 0.0 | 0.79 Other | | 0.03981 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47038e+06 ave 1.47038e+06 max 1.47038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470380 Ave neighs/atom = 367.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.139559349447, Press = -3.4438335578336 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 313.5033 -89766.526 0 -89604.473 -294.74727 36913.332 13000 313.72286 -89767.161 0 -89604.995 5354.5368 36906.565 Loop time of 32.407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.858 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.035 | 32.035 | 32.035 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065617 | 0.065617 | 0.065617 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24238 | 0.24238 | 0.24238 | 0.0 | 0.75 Other | | 0.06424 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470522 Ave neighs/atom = 367.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.374906132431, Press = -13.2201484286768 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 313.72286 -89767.161 0 -89604.995 5354.5368 36906.565 14000 321.50918 -89764.645 0 -89598.453 -3068.2671 36917.206 Loop time of 32.5541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.043 hours/ns, 30.718 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.085 | 32.085 | 32.085 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17635 | 0.17635 | 0.17635 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23207 | 0.23207 | 0.23207 | 0.0 | 0.71 Other | | 0.06075 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47061e+06 ave 1.47061e+06 max 1.47061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470611 Ave neighs/atom = 367.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652624047871, Press = -11.699635235991 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 321.50918 -89764.645 0 -89598.453 -3068.2671 36917.206 15000 311.0143 -89765.907 0 -89605.14 336.89458 36912.798 Loop time of 32.524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.034 hours/ns, 30.747 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.103 | 32.103 | 32.103 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.46 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23186 | 0.23186 | 0.23186 | 0.0 | 0.71 Other | | 0.03889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47063e+06 ave 1.47063e+06 max 1.47063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470634 Ave neighs/atom = 367.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802842750367, Press = -9.4410325072414 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 311.0143 -89765.907 0 -89605.14 336.89458 36912.798 16000 310.50955 -89768.986 0 -89608.48 -487.86263 36912.887 Loop time of 32.3094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.975 hours/ns, 30.951 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.796 | 31.796 | 31.796 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14751 | 0.14751 | 0.14751 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34152 | 0.34152 | 0.34152 | 0.0 | 1.06 Other | | 0.024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47083e+06 ave 1.47083e+06 max 1.47083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470831 Ave neighs/atom = 367.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862279950898, Press = -8.15207175208205 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 310.50955 -89768.986 0 -89608.48 -487.86263 36912.887 17000 316.83699 -89765.902 0 -89602.126 275.1606 36912.906 Loop time of 32.2409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.729 | 31.729 | 31.729 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17264 | 0.17264 | 0.17264 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.28387 | 0.28387 | 0.28387 | 0.0 | 0.88 Other | | 0.0554 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47048e+06 ave 1.47048e+06 max 1.47048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470477 Ave neighs/atom = 367.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.767830747802, Press = -8.60264641994421 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 316.83699 -89765.902 0 -89602.126 275.1606 36912.906 18000 310.85225 -89768.478 0 -89607.795 -1467.0611 36914.12 Loop time of 32.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.940 hours/ns, 31.073 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.765 | 31.765 | 31.765 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090305 | 0.090305 | 0.090305 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26005 | 0.26005 | 0.26005 | 0.0 | 0.81 Other | | 0.06701 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47063e+06 ave 1.47063e+06 max 1.47063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470628 Ave neighs/atom = 367.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.646440243996, Press = -7.56419732051813 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 310.85225 -89768.478 0 -89607.795 -1467.0611 36914.12 19000 310.20136 -89767.724 0 -89607.378 3227.7814 36908.854 Loop time of 32.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.081 hours/ns, 30.590 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.327 | 32.327 | 32.327 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 0.44 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19617 | 0.19617 | 0.19617 | 0.0 | 0.60 Other | | 0.02374 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47055e+06 ave 1.47055e+06 max 1.47055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470550 Ave neighs/atom = 367.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.651981651557, Press = -6.22341580365916 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 310.20136 -89767.724 0 -89607.378 3227.7814 36908.854 20000 319.09351 -89767.405 0 -89602.462 -3286.5901 36916.716 Loop time of 33.9329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.426 hours/ns, 29.470 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.419 | 33.419 | 33.419 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32604 | 0.32604 | 0.32604 | 0.0 | 0.96 Other | | 0.04425 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47055e+06 ave 1.47055e+06 max 1.47055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470554 Ave neighs/atom = 367.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.76923681076, Press = -10.3616025640246 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 319.09351 -89767.405 0 -89602.462 -3286.5901 36916.716 21000 316.26039 -89763.681 0 -89600.202 -5927.0151 36920.752 Loop time of 32.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.751 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.01 | 32.01 | 32.01 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.30594 | 0.30594 | 0.30594 | 0.0 | 0.94 Other | | 0.062 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47063e+06 ave 1.47063e+06 max 1.47063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470628 Ave neighs/atom = 367.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846500631067, Press = -4.27910201239034 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 316.26039 -89763.681 0 -89600.202 -5927.0151 36920.752 22000 311.72868 -89767.645 0 -89606.509 8586.9522 36902.721 Loop time of 31.6281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.617 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.176 | 31.176 | 31.176 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26815 | 0.26815 | 0.26815 | 0.0 | 0.85 Other | | 0.05483 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47042e+06 ave 1.47042e+06 max 1.47042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470419 Ave neighs/atom = 367.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969297412684, Press = -3.69886338300073 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 311.72868 -89767.645 0 -89606.509 8586.9522 36902.721 23000 307.23667 -89767.519 0 -89608.705 -692.31379 36913.447 Loop time of 32.4409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.011 hours/ns, 30.825 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.011 | 32.011 | 32.011 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27987 | 0.27987 | 0.27987 | 0.0 | 0.86 Other | | 0.03973 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47046e+06 ave 1.47046e+06 max 1.47046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470461 Ave neighs/atom = 367.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.00055150472, Press = -9.01491857986825 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 307.23667 -89767.519 0 -89608.705 -692.31379 36913.447 24000 317.55041 -89767.114 0 -89602.969 -9561.8149 36924.053 Loop time of 32.4215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.844 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.014 | 32.014 | 32.014 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090171 | 0.090171 | 0.090171 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26583 | 0.26583 | 0.26583 | 0.0 | 0.82 Other | | 0.05157 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47058e+06 ave 1.47058e+06 max 1.47058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470577 Ave neighs/atom = 367.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919573751625, Press = -5.02980364701909 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 317.55041 -89767.114 0 -89602.969 -9561.8149 36924.053 25000 306.98188 -89767.474 0 -89608.791 7300.1625 36904.174 Loop time of 32.2384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.019 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.786 | 31.786 | 31.786 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 0.83 Other | | 0.03616 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47053e+06 ave 1.47053e+06 max 1.47053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470527 Ave neighs/atom = 367.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832096938886, Press = -2.37410357781372 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 306.98188 -89767.474 0 -89608.791 7300.1625 36904.174 26000 311.76998 -89768.163 0 -89607.005 265.66746 36912.263 Loop time of 32.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.114 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.686 | 31.686 | 31.686 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1407 | 0.1407 | 0.1407 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23209 | 0.23209 | 0.23209 | 0.0 | 0.72 Other | | 0.08039 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47049e+06 ave 1.47049e+06 max 1.47049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470491 Ave neighs/atom = 367.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83169028286, Press = -6.38602190670303 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 311.76998 -89768.163 0 -89607.005 265.66746 36912.263 27000 318.65583 -89765.231 0 -89600.514 -3136.8532 36917.081 Loop time of 32.0458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.205 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28428 | 0.28428 | 0.28428 | 0.0 | 0.89 Other | | 0.1742 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4707e+06 ave 1.4707e+06 max 1.4707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470698 Ave neighs/atom = 367.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844259616995, Press = -4.59859959424685 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 318.65583 -89765.231 0 -89600.514 -3136.8532 36917.081 28000 311.48083 -89765.105 0 -89604.097 1425.3508 36911.739 Loop time of 32.0317 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.898 hours/ns, 31.219 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.648 | 31.648 | 31.648 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078742 | 0.078742 | 0.078742 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2685 | 0.2685 | 0.2685 | 0.0 | 0.84 Other | | 0.03591 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47074e+06 ave 1.47074e+06 max 1.47074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470740 Ave neighs/atom = 367.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863263659091, Press = -3.78726004280032 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 311.48083 -89765.105 0 -89604.097 1425.3508 36911.739 29000 307.10174 -89765.023 0 -89606.279 2912.4988 36909.934 Loop time of 30.6215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.506 hours/ns, 32.657 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.106 | 30.106 | 30.106 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.33 Output | 0.019263 | 0.019263 | 0.019263 | 0.0 | 0.06 Modify | 0.29651 | 0.29651 | 0.29651 | 0.0 | 0.97 Other | | 0.09985 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47074e+06 ave 1.47074e+06 max 1.47074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470743 Ave neighs/atom = 367.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916476878993, Press = -4.72505456045958 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 307.10174 -89765.023 0 -89606.279 2912.4988 36909.934 30000 313.54289 -89766.353 0 -89604.279 -9065.8743 36923.585 Loop time of 29.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.181 hours/ns, 33.954 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.1 | 29.1 | 29.1 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099316 | 0.099316 | 0.099316 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23131 | 0.23131 | 0.23131 | 0.0 | 0.79 Other | | 0.021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47058e+06 ave 1.47058e+06 max 1.47058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470585 Ave neighs/atom = 367.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912448391601, Press = -5.78083707291852 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 313.54289 -89766.353 0 -89604.279 -9065.8743 36923.585 31000 314.8089 -89768.045 0 -89605.317 2284.7693 36909.983 Loop time of 26.6279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.397 hours/ns, 37.555 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.267 | 26.267 | 26.267 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08732 | 0.08732 | 0.08732 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23009 | 0.23009 | 0.23009 | 0.0 | 0.86 Other | | 0.04345 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47053e+06 ave 1.47053e+06 max 1.47053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470530 Ave neighs/atom = 367.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927815540257, Press = -0.63109944736466 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 314.8089 -89768.045 0 -89605.317 2284.7693 36909.983 32000 318.23414 -89763.495 0 -89598.996 6782.7422 36906.01 Loop time of 26.2683 on 1 procs for 1000 steps with 4000 atoms Performance: 3.289 ns/day, 7.297 hours/ns, 38.069 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.931 | 25.931 | 25.931 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095795 | 0.095795 | 0.095795 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19362 | 0.19362 | 0.19362 | 0.0 | 0.74 Other | | 0.04773 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47049e+06 ave 1.47049e+06 max 1.47049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470489 Ave neighs/atom = 367.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981971924631, Press = -4.61930147463097 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 318.23414 -89763.495 0 -89598.996 6782.7422 36906.01 33000 311.90141 -89765.666 0 -89604.44 -3321.1824 36917.075 Loop time of 25.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.049 hours/ns, 39.407 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.431 | 24.431 | 24.431 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.73817 | 0.73817 | 0.73817 | 0.0 | 2.91 Other | | 0.04271 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470521 Ave neighs/atom = 367.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009277284231, Press = -4.30251859875044 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 311.90141 -89765.666 0 -89604.44 -3321.1824 36917.075 34000 320.08115 -89764.793 0 -89599.339 -1323.8676 36915.128 Loop time of 32.1694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.936 hours/ns, 31.085 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.763 | 31.763 | 31.763 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2687 | 0.2687 | 0.2687 | 0.0 | 0.84 Other | | 0.02214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47063e+06 ave 1.47063e+06 max 1.47063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470632 Ave neighs/atom = 367.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0865689592, Press = -3.34239117790029 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 320.08115 -89764.793 0 -89599.339 -1323.8676 36915.128 35000 307.07759 -89760.694 0 -89601.963 3250.2197 36910.601 Loop time of 33.9314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.425 hours/ns, 29.471 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.525 | 33.525 | 33.525 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17281 | 0.17281 | 0.17281 | 0.0 | 0.51 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.21157 | 0.21157 | 0.21157 | 0.0 | 0.62 Other | | 0.02182 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47067e+06 ave 1.47067e+06 max 1.47067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470666 Ave neighs/atom = 367.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080616527855, Press = -2.9978191729264 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 307.07759 -89760.694 0 -89601.963 3250.2197 36910.601 36000 313.43368 -89767.924 0 -89605.907 -1036.3853 36913.773 Loop time of 33.9247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.424 hours/ns, 29.477 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.49 | 33.49 | 33.49 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 0.84 Other | | 0.04749 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47076e+06 ave 1.47076e+06 max 1.47076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470758 Ave neighs/atom = 367.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.13147806213, Press = -4.91984709556476 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 313.43368 -89767.924 0 -89605.907 -1036.3853 36913.773 37000 321.13977 -89767.849 0 -89601.848 -12005.864 36926.756 Loop time of 33.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.438 hours/ns, 29.431 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.512 | 33.512 | 33.512 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.31639 | 0.31639 | 0.31639 | 0.0 | 0.93 Other | | 0.03409 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47057e+06 ave 1.47057e+06 max 1.47057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470573 Ave neighs/atom = 367.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159325059832, Press = -2.72978609328215 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 321.13977 -89767.849 0 -89601.848 -12005.864 36926.756 38000 314.4558 -89767.819 0 -89605.274 9985.9003 36901.085 Loop time of 32.1962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.060 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.74 | 31.74 | 31.74 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27813 | 0.27813 | 0.27813 | 0.0 | 0.86 Other | | 0.04129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47056e+06 ave 1.47056e+06 max 1.47056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470565 Ave neighs/atom = 367.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168610671825, Press = -1.27085958933077 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 314.4558 -89767.819 0 -89605.274 9985.9003 36901.085 39000 315.37269 -89764.249 0 -89601.229 -5.5502853 36913.672 Loop time of 24.7787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.357 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.544 | 24.544 | 24.544 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073987 | 0.073987 | 0.073987 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.139 | 0.139 | 0.139 | 0.0 | 0.56 Other | | 0.02144 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47054e+06 ave 1.47054e+06 max 1.47054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470543 Ave neighs/atom = 367.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122810362197, Press = -4.25943187306365 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 315.37269 -89764.249 0 -89601.229 -5.5502853 36913.672 40000 310.61305 -89765.041 0 -89604.482 -3098.0939 36916.943 Loop time of 25.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.140 hours/ns, 38.907 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.302 | 25.302 | 25.302 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05181 | 0.05181 | 0.05181 | 0.0 | 0.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28013 | 0.28013 | 0.28013 | 0.0 | 1.09 Other | | 0.06816 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4707e+06 ave 1.4707e+06 max 1.4707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470699 Ave neighs/atom = 367.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128806790375, Press = -2.79146534109443 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 310.61305 -89765.041 0 -89604.482 -3098.0939 36916.943 41000 317.28082 -89764.299 0 -89600.293 3515.8774 36909.572 Loop time of 26.5412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.677 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.28 | 26.28 | 26.28 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0817 | 0.0817 | 0.0817 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.55 Other | | 0.0325 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47072e+06 ave 1.47072e+06 max 1.47072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470715 Ave neighs/atom = 367.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.161615727699, Press = -2.26621581034919 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 317.28082 -89764.299 0 -89600.293 3515.8774 36909.572 42000 313.07341 -89764.52 0 -89602.689 766.09435 36912.655 Loop time of 22.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 3.799 ns/day, 6.318 hours/ns, 43.968 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 | 22.482 | 22.482 | 22.482 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089386 | 0.089386 | 0.089386 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13859 | 0.13859 | 0.13859 | 0.0 | 0.61 Other | | 0.03383 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47041e+06 ave 1.47041e+06 max 1.47041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470414 Ave neighs/atom = 367.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185202019826, Press = -4.67007538327122 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 313.07341 -89764.52 0 -89602.689 766.09435 36912.655 43000 311.83323 -89766.584 0 -89605.394 -14237.34 36929.478 Loop time of 22.6599 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.131 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.363 | 22.363 | 22.363 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0662 | 0.0662 | 0.0662 | 0.0 | 0.29 Output | 0.020028 | 0.020028 | 0.020028 | 0.0 | 0.09 Modify | 0.19009 | 0.19009 | 0.19009 | 0.0 | 0.84 Other | | 0.02091 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47043e+06 ave 1.47043e+06 max 1.47043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470430 Ave neighs/atom = 367.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.237999239831, Press = -2.6079214203014 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 311.83323 -89766.584 0 -89605.394 -14237.34 36929.478 44000 321.1533 -89768.025 0 -89602.017 5723.473 36906.062 Loop time of 22.3603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.864 ns/day, 6.211 hours/ns, 44.722 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------- Pair | 23.606 | 23.606 | 23.606 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085951 | 0.085951 | 0.085951 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18212 | 0.18212 | 0.18212 | 0.0 | 0.76 Other | | 0.02069 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47055e+06 ave 1.47055e+06 max 1.47055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470546 Ave neighs/atom = 367.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736813427629, Press = 0.902237311733078 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 291.93758 -89775.893 0 -89624.987 -651.56096 36910.888 45000 291.12562 -89774.865 0 -89624.379 674.92385 36909.598 Loop time of 23.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 3.748 ns/day, 6.404 hours/ns, 43.378 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.809 | 22.809 | 22.809 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06812 | 0.06812 | 0.06812 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.62 Other | | 0.03345 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47056e+06 ave 1.47056e+06 max 1.47056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470557 Ave neighs/atom = 367.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764761805236, Press = 0.531729814989916 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 291.12562 -89774.865 0 -89624.379 674.92385 36909.598 46000 294.97856 -89777.939 0 -89625.462 -808.00206 36910.611 Loop time of 21.4582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.602 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.159 | 21.159 | 21.159 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082472 | 0.082472 | 0.082472 | 0.0 | 0.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17999 | 0.17999 | 0.17999 | 0.0 | 0.84 Other | | 0.03657 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47071e+06 ave 1.47071e+06 max 1.47071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470712 Ave neighs/atom = 367.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75981108918, Press = 0.743714765894658 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 294.97856 -89777.939 0 -89625.462 -808.00206 36910.611 .294 -4899.3096 36918.501 47000 314.3601 -89763.689 0 -89601.193 4447.6201 36908.581 Loop time of 20.9725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.826 hours/ns, 47.682 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.696 | 20.696 | 20.696 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063996 | 0.063996 | 0.063996 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17553 | 0.17553 | 0.17553 | 0.0 | 0.84 Other | | 0.03669 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47012e+06 ave 1.47012e+06 max 1.47012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470123 Ave neighs/atom = 367.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239037388724, Press = -0.543402923228371 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 314.3601 -89763.689 0 -89601.193 4447.6201 36908.581 48000 308.32926 -89770.375 0 -89610.996 12205.635 36897.709 Loop time of 25.2903 on 1 procs for 1000 steps with 4000 atoms Performance: 3.416 ns/day, 7.025 hours/ns, 39.541 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.989 | 24.989 | 24.989 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053244 | 0.053244 | 0.053244 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21725 | 0.21725 | 0.21725 | 0.0 | 0.86 Other | | 0.03106 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47069e+06 ave 1.47069e+06 max 1.47069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470688 Ave neighs/atom = 367.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.202911722084, Press = -3.82709675324711 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 308.32926 -89770.375 0 -89610.996 12205.635 36897.709 49000 313.71028 -89764.771 0 -89602.611 -9085.5755 36923.982 Loop time of 24.3515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.548 ns/day, 6.764 hours/ns, 41.065 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.032 | 24.032 | 24.032 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073725 | 0.073725 | 0.073725 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19814 | 0.19814 | 0.19814 | 0.0 | 0.81 Other | | 0.04765 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470516 Ave ilds = 0 flag: Temp = 332.95429224761, Press = 2.05730119368496 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 328.32098 -89754.246 0 -89584.533 1928.1524 36914.286 50000 337.89035 -89753.633 0 -89578.973 4176.4475 36911.989 Loop time of 34.6931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.637 hours/ns, 28.824 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.217 | 34.217 | 34.217 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087109 | 0.087109 | 0.087109 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.36638 | 0.36638 | 0.36638 | 0.0 | 1.06 Other | | 0.02255 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4703e+06 ave 1.4703e+06 max 1.4703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470298 Ave neighs/atom = 367.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941419541443, Press = 2.07369632447115 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 337.89035 -89753.633 0 -89578.973 4176.4475 36911.989 51000 325.07747 -89754.558 0 -89586.522 6536.3011 36908.789 Loop time of 34.6377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.174 | 34.174 | 34.174 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27783 | 0.27783 | 0.27783 | 0.0 | 0.80 Other | | 0.05006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47056e+06 ave 1.47056e+06 max 1.47056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470556 Ave neighs/atom = 367.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944290140988, Press = 1.83003812780648 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 325.07747 -89754.558 0 -89586.522 6536.3011 36908.789 52000 332.19666 -89754.729 0 -89583.013 9288.4635 36905.628 Loop time of 34.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.962 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.092 | 34.092 | 34.092 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090352 | 0.090352 | 0.090352 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.31577 | 0.31577 | 0.31577 | 0.0 | 0.91 Other | | 0.02982 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4706e+06 ave 1.4706e+06 max 1.4706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470600 Ave neighs/atom = 367.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95820591683, Press = 1.68828854423279 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 332.19666 -89754.729 0 -89583.013 9288.4635 36905.628 53000 331.054 -89757.557 0 -89586.431 9151.2182 36905.133 Loop time of 25.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.347 ns/day, 7.172 hours/ns, 38.733 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.466 | 25.466 | 25.466 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078111 | 0.078111 | 0.078111 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23078 | 0.23078 | 0.23078 | 0.0 | 0.89 Other | | 0.04231 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47046e+06 ave 1.47046e+06 max 1.47046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470463 Ave neighs/atom = 367.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960409678565, Press = 1.35600171128526 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 331.054 -89757.557 0 -89586.431 9151.2182 36905.133 54000 333.65306 -89757.581 0 -89585.112 6541.7017 36908.144 Loop time of 21.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.053 ns/day, 5.922 hours/ns, 46.909 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 | 21.045 | 21.045 | 21.045 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05326 | 0.05326 | 0.05326 | 0.0 | 0.25 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.80 Other | | 0.04954 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47056e+06 ave 1.47056e+06 max 1.47056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470560 Ave neighs/atom = 367.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978733043272, Press = 1.30687145679113 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 333.65306 -89757.581 0 -89585.112 6541.7017 36908.144 55000 334.38265 -89752.36 0 -89579.513 2659.8683 36914.075 Loop time of 23.5754 on 1 procs for 1000 steps with 4000 atoms Performance: 3.665 ns/day, 6.549 hours/ns, 42.417 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 |%vara| avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.128 | 34.128 | 34.128 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22053 | 0.22053 | 0.22053 | 0.0 | 0.64 Other | | 0.0502 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47055e+06 ave 1.47055e+06 max 1.47055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470553 Ave neighs/atom = 367.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.996488884487, Press = 0.977960672665178 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 295.15085 -89778.51 0 -89625.943 435.32917 36908.975 56000 295.29278 -89774.917 0 -89622.277 -779.16259 36911.328 Loop time of 34.6362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.621 hours/ns, 28.872 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.173 | 34.173 | 34.173 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071079 | 0.071079 | 0.071079 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.34123 | 0.34123 | 0.34123 | 0.0 | 0.99 Other | | 0.0504 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47081e+06 ave 1.47081e+06 max 1.47081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470806 Ave neighs/atom = 367.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.013609905347, Press = 0.240025034849772 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 295.29278 -89774.917 0 -89622.277 -779.16259 36911.328 57000 289.48875 -89774.337 0 -89624.697 1825.0532 36908.371 Loop time of 27.793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.109 ns/day, 7.720 hours/ns, 35.980 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.486 | 27.486 | 27.486 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09686 | 0.09686 | 0.09686 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.61 Other | | 0.04194 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47023e+06 ave 1.47023e+06 max 1.47023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470229 Ave neighs/atom = 367.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.012531461382, Press = 0.610056715280191 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 289.48875 -89774.337 0 -89624.697 1825.0532 36908.371 58000 294.66293 -89775.569 0 -89623.254 -3601.2505 36914.436 Loop time of 21.2883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.059 ns/day, 5.913 hours/ns, 46.974 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 | 21.074 | 21.074 | 21.074 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054504 | 0.054504 | 0.054504 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.65 Other | | 0.02105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47045e+06 ave 1.47045e+06 max 1.47045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470451 Ave neighs/atom = 367.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048774227484, Press = 0.266528387674908 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 294.66293 -89775.569 0 -89623.254 -3601.2505 36914.436 59000 292.62294 -89775.051 0 -89623.791 6911.1565 36902.322 Loop time of 20.7089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.172 ns/day, 5.752 hours/ns, 48.289 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.468 | 20.468 | 20.468 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08866 | 0.08866 | 0.08866 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.63 Other | | 0.02072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470515 Ave neighs/atom = 367.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056390143401, Press = 0.524815396360622 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 292.62294 -89775.051 0 -89623.791 6911.1565 36902.322 60000 289.48532 -89774.963 0 -89625.325 -6318.1247 36917.727 Loop time of 22.4753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.844 ns/day, 6.243 hours/ns, 44.493 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084704 | 0.084704 | 0.084704 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1818 | 0.1818 | 0.1818 | 0.0 | 0.81 Other | | 0.02084 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47047e+06 ave 1.47047e+06 max 1.47047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470466 Ave neighs/atom = 367.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095296533559, Press = 0.597682607999017 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 289.48532 -89774.963 0 -89625.325 -6318.1247 36917.727 61000 300.72888 -89777.152 0 -89621.702 4599.1621 36904.616 Loop time of 20.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.124 ns/day, 5.820 hours/ns, 47.729 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083272 | 0.083272 | 0.083272 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.22183 | 0.22183 | 0.22183 | 0.0 | 1.06 Other | | 0.02065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47059e+06 ave 1.47059e+06 max 1.47059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470588 Ave neighs/atom = 367.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.103822260418, Press = -0.357892639947426 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 300.72888 -89777.152 0 -89621.702 4599.1621 36904.616 62000 291.44485 -89777.36 0 -89626.709 -2187.3639 36912.301 Loop time of 24.1571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.396 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.914 | 23.914 | 23.914 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068797 | 0.068797 | 0.068797 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.63 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47048e+06 ave 1.47048e+06 max 1.47048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470481 Ave neighs/atom = 367.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108612235068, Press = 1.51523708911549 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 291.44485 -89777.36 0 -89626.709 -2187.3639 36912.301 63000 299.65276 -89774.898 0 -89620.004 -1903.2799 36912.678 Loop time of 20.1237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.693 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.892 | 19.892 | 19.892 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066422 | 0.066422 | 0.066422 | 0.0 | 0.33 Output | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.75 Other | | 0.0408 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47046e+06 ave 1.47046e+06 max 1.47046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470464 Ave neighs/atom = 367.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832814697355, Press = 1.05272480308715 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 329.35165 -89757.894 0 -89587.648 -256.80089 36915.888 64000 337.53223 -89756.654 0 -89582.179 -1171.7454 36917.391 Loop time of 23.8819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.618 ns/day, 6.634 hours/ns, 41.873 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.497 | 23.497 | 23.497 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23413 | 0.23413 | 0.23413 | 0.0 | 0.98 Other | | 0.02111 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4704e+06 ave 1.4704e+06 max 1.4704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470403 Ave neighs/atom = 367.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796709259908, Press = 1.08394615168168 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 337.53223 -89756.654 0 -89582.179 -1171.7454 36917.391 65000 327.44514 -89754.539 0 -89585.279 -66.970514 36916.513 Loop time of 22.2445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.943 | 21.943 | 21.943 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071445 | 0.071445 | 0.071445 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 0.94 Other | | 0.02141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47049e+06 ave 1.47049e+06 max 1.47049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470493 Ave neighs/atom = 367.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783429146532, Press = 0.98970064119425 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 327.44514 -89754.539 0 -89585.279 -66.970514 36916.513 66000 331.32508 -89752.119 0 -89580.853 -2985.7719 36920.626 Loop time of 19.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.302 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 | 18.85 | 18.85 | 18.85 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056437 | 0.056437 | 0.056437 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17991 | 0.17991 | 0.17991 | 0.0 | 0.94 Other | | 0.03349 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47063e+06 ave 1.47063e+06 max 1.47063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470630 Ave neighs/atom = 367.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781623396697, Press = 0.264925153608622 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 331.32508 -89752.119 0 -89580.853 -2985.7719 36920.626 67000 329.47865 -89754.568 0 -89584.257 -6142.8803 36923.663 Loop time of 21.2341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.069 ns/day, 5.898 hours/ns, 47.094 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.987 | 20.987 | 20.987 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064546 | 0.064546 | 0.064546 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.74 Other | | 0.02455 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47064e+06 ave 1.47064e+06 max 1.47064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470644 Ave neighs/atom = 367.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806563460031, Press = -0.179205536376347 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 329.47865 -89754.568 0 -89584.257 -6142.8803 36923.663 68000 335.19812 -89756.479 0 -89583.212 -7445.9543 36924.741 Loop time of 19.2161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.040 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076947 | 0.076947 | 0.076947 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.83 Other | | 0.02017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47067e+06 ave 1.47067e+06 max 1.47067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470671 Ave neighs/atom = 367.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844130896522, Press = 0.0226323737908014 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 335.19812 -89756.479 0 -89583.212 -7445.9543 36924.741 69000 334.86178 -89757.968 0 -89584.874 -4475.1208 36920.847 Loop time of 16.958 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.711 hours/ns, 58.969 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.753 | 16.753 | 16.753 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049837 | 0.049837 | 0.049837 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13491 | 0.13491 | 0.13491 | 0.0 | 0.80 Other | | 0.02029 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47054e+06 ave 1.47054e+06 max 1.47054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470539 Ave neighs/atom = 367.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872158532795, Press = 0.649622243866625 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 334.86178 -89757.968 0 -89584.874 -4475.1208 36920.847 70000 326.79948 -89757.393 0 -89588.466 -2803.5972 36918.91 Loop time of 17.0156 on 1 procs for 1000 steps with 4000 atoms Performance: 5.078 ns/day, 4.727 hours/ns, 58.769 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.809 | 16.809 | 16.809 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05161 | 0.05161 | 0.05161 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13428 | 0.13428 | 0.13428 | 0.0 | 0.79 Other | | 0.0212 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47041e+06 ave 1.47041e+06 max 1.47041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470413 Ave neighs/atom = 367.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875288976876, Press = 0.857201081975112 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 326.79948 -89757.393 0 -89588.466 -2803.5972 36918.91 71000 331.76579 -89752.893 0 -89581.399 -1509.2254 36918.724 Loop time of 15.3886 on 1 procs for 1000 steps with 4000 atoms Performance: 5.615 ns/day, 4.275 hours/ns, 64.983 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.207 | 15.207 | 15.207 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048286 | 0.048286 | 0.048286 | 0.0 | 0.31 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.74 Other | | 0.0199 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47049e+06 ave 1.47049e+06 max 1.47049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470489 Ave neighs/atom = 367.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851026678061, Press = 0.990137291032641 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 331.76579 -89752.893 0 -89581.399 -1509.2254 36918.724 72000 326.6025 -89760.651 0 -89591.826 -2414.9084 36917.603 Loop time of 16.1915 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.498 hours/ns, 61.761 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.977 | 15.977 | 15.977 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052159 | 0.052159 | 0.052159 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13304 | 0.13304 | 0.13304 | 0.0 | 0.82 Other | | 0.02903 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47039e+06 ave 1.47039e+06 max 1.47039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470387 Ave neighs/atom = 367.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839382479863, Press = 0.952245891403656 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 326.6025 -89760.651 0 -89591.826 -2414.9084 36917.603 73000 340.57122 -89756.864 0 -89580.819 -3080.4145 36919.642 Loop time of 17.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.737 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053681 | 0.053681 | 0.053681 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.76 Other | | 0.02198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47028e+06 ave 1.47028e+06 max 1.47028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470279 Ave neighs/atom = 367.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822546324648, Press = 0.970812911812181 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 340.57122 -89756.864 0 -89580.819 -3080.4145 36919.642 74000 332.81095 -89756.117 0 -89584.083 -6178.9276 36923.34 Loop time of 17.5972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.827 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.37 | 17.37 | 17.37 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079019 | 0.079019 | 0.079019 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.72 Other | | 0.02095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47069e+06 ave 1.47069e+06 max 1.47069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470688 Ave neighs/atom = 367.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816631491536, Press = 0.653846184417788 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 332.81095 -89756.117 0 -89584.083 -6178.9276 36923.34 75000 331.47483 -89758.112 0 -89586.768 -10754.355 36928.075 Loop time of 16.1909 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.497 hours/ns, 61.763 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.974 | 15.974 | 15.974 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053034 | 0.053034 | 0.053034 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12673 | 0.12673 | 0.12673 | 0.0 | 0.78 Other | | 0.0375 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47048e+06 ave 1.47048e+06 max 1.47048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470477 Ave neighs/atom = 367.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823415417942, Press = 0.54178594979967 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 331.47483 -89758.112 0 -89586.768 -10754.355 36928.075 76000 329.89303 -89752.434 0 -89581.908 -11239.446 36930.114 Loop time of 17.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 5.014 ns/day, 4.787 hours/ns, 58.033 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 | 17.027 | 17.027 | 17.027 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053472 | 0.053472 | 0.053472 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.75 Other | | 0.02132 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47065e+06 ave 1.47065e+06 max 1.47065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470648 Ave neighs/atom = 367.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813786713555, Press = 0.628708817092798 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 329.89303 -89752.434 0 -89581.908 -11239.446 36930.114 77000 325.47124 -89756.51 0 -89588.27 -8956.1576 36926.245 Loop time of 17.8362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.of 19.238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.980 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.976 | 18.976 | 18.976 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099673 | 0.099673 | 0.099673 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.74 Other | | 0.02025 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47056e+06 ave 1.47056e+06 max 1.47056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470556 Ave neighs/atom = 367.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255563656988, Press = -1.01613008937655 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 316.90358 -89771.187 0 -89607.376 -6789.6233 36919.688 78000 318.10249 -89765.959 0 -89601.528 10593.721 36900.885 Loop time of 18.6303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.676 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 | 18.415 | 18.415 | 18.415 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055439 | 0.055439 | 0.055439 | 0.0 | 0.30 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.74 Other | | 0.02137 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47066e+06 ave 1.47066e+06 max 1.47066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470663 Ave neighs/atom = 367.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.243038294089, Press = -0.791219850017827 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 318.10249 -89765.959 0 -89601.528 10593.721 36900.885 79000 309.94857 -89766.562 0 -89606.346 -1691.0102 36914.893 Loop time of 18.8352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.092 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.604 | 18.604 | 18.604 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057457 | 0.057457 | 0.057457 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.81 Other | | 0.02194 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47064e+06 ave 1.47064e+06 max 1.47064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470642 Ave neighs/atom = 367.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.227611153015, Press = -2.26815055913696 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 309.94857 -89766.562 0 -89606.346 -1691.0102 36914.893 80000 317.98695 -89766.979 0 -89602.608 -3746.8803 36917.293 Loop time of 18.3851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.392 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 | 18.128 | 18.128 | 18.128 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06983 | 0.06983 | 0.06983 | 0.0 | 0.38 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16606 | 0.16606 | 0.16606 | 0.0 | 0.90 Other | | 0.02113 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4706e+06 ave 1.4706e+06 max 1.4706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470600 Ave neighs/atom = 367.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.228527739243, Press = -1.26500368964357 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 317.98695 -89766.979 0 -89602.608 -3746.8803 36917.293 81000 312.92703 -89768.595 0 -89606.84 2503.8168 36909.501 Loop time of 19.9411 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.148 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 | 19.656 | 19.656 | 19.656 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063635 | 0.063635 | 0.063635 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.20087 | 0.20087 | 0.20087 | 0.0 | 1.01 Other | | 0.02056 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470524 Ave neighs/atom = 367.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.196715110468, Press = -1.18421182304979 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 312.92703 -89768.595 0 -89606.84 2503.8168 36909.501 82000 314.37125 -89767.327 0 -89604.825 -1308.0018 36914.32 Loop time of 16.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 5.254 ns/day, 4.568 hours/ns, 60.814 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.23 | 16.23 | 16.23 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052023 | 0.052023 | 0.052023 | 0.0 | 0.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1406 | 0.1406 | 0.1406 | 0.0 | 0.86 Other | | 0.02052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47043e+06 ave 1.47043e+06 max 1.47043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470427 Ave neighs/atom = 367.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193138008421, Press = -1.67841728028824 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 314.37125 -89767.327 0 -89604.825 -1308.0018 36914.32 83000 315.16693 -89766.097 0 -89603.183 -5105.9826 36919.051 Loop time of 17.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.654 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.432 | 17.432 | 17.432 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081463 | 0.081463 | 0.081463 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11742 | 0.11742 | 0.11742 | 0.0 | 0.67 Other | | 0.01995 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4706e+06 ave 1.4706e+06 max 1.4706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470602 Ave neighs/atom = 367.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162164306318, Press = -0.958643597412753 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 315.16693 -89766.097 0 -89603.183 -5105.9826 36919.051 84000 309.91217 -89766.06 0 -89605.863 11043.852 36900.187 Loop time of 17.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.791 hours/ns, 57.976 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 | 16.989 | 16.989 | 16.989 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064681 | 0.064681 | 0.064681 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.76 Other | | 0.06443 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47036e+06 ave 1.47036e+06 max 1.47036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470365 Ave neighs/atom = 367.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164367224318, Press = -0.803091765685987 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 309.91217 -89766.06 0 -89605.863 11043.852 36900.187 85000 318.17833 -89765.805 0 -89601.335 -1857.2786 36915.427 Loop time of 16.4948 on 1 procs for 1000 steps with 4000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.625 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.302 | 16.302 | 16.302 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051191 | 0.051191 | 0.051191 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.73 Other | | 0.02041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47037e+06 ave 1.47037e+06 max 1.47037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470366 Ave neighs/atom = 367.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158248157091, Press = -2.15740935972187 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 318.17833 -89765.805 0 -89601.335 -1857.2786 36915.427 86000 311.83089 -89767.253 0 -89606.064 -6712.0265 36920.593 Loop time of 19.1278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.280 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.889 | 18.889 | 18.889 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069007 | 0.069007 | 0.069007 | 0.0 | 0.36 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.78 Other | | 0.02107 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47069e+06 ave 1.47069e+06 max 1.47069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470687 Ave neighs/atom = 367.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122504748018, Press = -1.23056040451714 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 311.83089 -89767.253 0 -89606.064 -6712.0265 36920.593 87000 312.92798 -89763.823 0 -89602.067 3894.9603 36909.216 Loop time of 18.2591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.767 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050736 | 0.050736 | 0.050736 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.79 Other | | 0.0199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47066e+06 ave 1.47066e+06 max 1.47066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470663 Ave neighs/atom = 367.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107977494584, Press = -0.891608303397631 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 312.92798 -89763.823 0 -89602.067 3894.9603 36909.216 88000 312.82558 -89768.364 0 -89606.661 239.25568 36912.213 Loop time of 15.6627 on 1 procs for 1000 steps with 4000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.846 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050385 | 0.050385 | 0.050385 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.75 Other | | 0.01988 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47054e+06 ave 1.47054e+06 max 1.47054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470535 Ave neighs/atom = 367.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10320631242, Press = -1.59196395581403 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 312.82558 -89768.364 0 -89606.661 239.25568 36912.213 89000 311.51021 -89762.843 0 -89601.82 -2970.7463 36917.419 Loop time of 16.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 5.134 ns/day, 4.674 hours/ns, 59.426 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.621 | 16.621 | 16.621 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064541 | 0.064541 | 0.064541 | 0.0 | 0.38 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.72 Other | | 0.0206 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47029e+06 ave 1.47029e+06 max 1.47029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470287 Ave neighs/atom = 367.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088722255833, Press = -1.14129809038555 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 311.51021 -89762.843 0 -89601.82 -2970.7463 36917.419 90000 304.615 -89769.354 0 -89611.895 6551.2194 36904.457 Loop time of 18.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.016 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051651 | 0.051651 | 0.051651 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18315 | 0.18315 | 0.18315 | 0.0 | 1.01 Other | | 0.05059 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47052e+06 ave 1.47052e+06 max 1.47052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470523 Ave neighs/atom = 367.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070746689736, Press = -1.05142529395385 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 304.615 -89769.354 0 -89611.895 6551.2194 36904.457 91000 316.25846 -89766.956 0 -89603.478 -9486.4207 36923.933 Loop time of 15.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 5.463 ns/day, 4.393 hours/ns, 63.234 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.612 | 15.612 | 15.612 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049958 | 0.049958 | 0.049958 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.84 Other | | 0.02021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47055e+06 ave 1.47055e+06 max 1.47055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470546 Ave neighs/atom = 367.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062791851174, Press = -2.7401053670252 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 316.25846 -89766.956 0 -89603.478 -9486.4207 36923.933 92000 308.03749 -89764.315 0 -89605.087 -5161.8327 36919.471 Loop time of 15.7488 on 1 procs for 1000 steps with 4000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.497 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049087 | 0.049087 | 0.049087 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.80 Other | | 0.01947 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47048e+06 ave 1.47048e+06 max 1.47048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470485 Ave neighs/atom = 367.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.047684243085, Press = -0.642249860538862 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 308.03749 -89764.315 0 -89605.087 -5161.8327 36919.471 93000 318.3027 -89766.117 0 -89601.582 5239.6081 36907.089 Loop time of 16.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 5.123 ns/day, 4.685 hours/ns, 59.292 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 | 16.636 | 16.636 | 16.636 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051999 | 0.051999 | 0.051999 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.93 Other | | 0.02039 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47042e+06 ave 1.47042e+06 max 1.47042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470415 Ave neighs/atom = 367.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.059307044006, Press = -0.875215306300748 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 318.3027 -89766.117 0 -89601.582 5239.6081 36907.089 94000 314.2353 -89763.092 0 -89600.66 578.99046 36913.231 Loop time of 17.3002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.803 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.079 | 17.079 | 17.079 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079336 | 0.079336 | 0.079336 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.70 Other | | 0.02042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47047e+06 ave 1.47047e+06 max 1.47047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470470 Ave neighs/atom = 367.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070638302308, Press = -1.56235782633695 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 314.2353 -89763.092 0 -89600.66 578.99046 36913.231 95000 313.21387 -89768.441 0 -89606.537 -6697.0914 36920.261 Loop time of 16.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.805 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078268 | 0.078268 | 0.078268 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.80 Other | | 0.04439 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47065e+06 ave 1.47065e+06 max 1.47065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470652 Ave neighs/atom = 367.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091708856167, Press = -1.19167630300262 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 313.21387 -89768.441 0 -89606.537 -6697.0914 36920.261 96000 317.45102 -89763.515 0 -89599.421 11216.55 36900.811 Loop time of 15.8542 on 1 procs for 1000 steps with 4000 atoms Performance: 5.450 ns/day, 4.404 hours/ns, 63.075 timesteps/s 93.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | 18.938 | 18.938 | 18.938 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097797 | 0.097797 | 0.097797 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.76 Other | | 0.0213 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47067e+06 ave 1.47067e+06 max 1.47067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470671 Ave neighs/atom = 367.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889336642286, Press = 0.937125098891327 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 329.13242 -89754.617 0 -89584.484 1165.972 36915.099 97000 330.44833 -89752.357 0 -89581.544 2112.3701 36914.586 Loop time of 14.7626 on 1 procs for 1000 steps with 4000 atoms Performance: 5.853 ns/day, 4.101 hours/ns, 67.739 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.58 | 14.58 | 14.58 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048556 | 0.048556 | 0.048556 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.77 Other | | 0.02002 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47058e+06 ave 1.47058e+06 max 1.47058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470575 Ave neighs/atom = 367.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913170526919, Press = 0.831055666166193 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 330.44833 -89752.357 0 -89581.544 2112.3701 36914.586 98000 336.60062 -89753.011 0 -89579.018 4246.7023 36912.062 Loop time of 14.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.721 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 | 14.581 | 14.581 | 14.581 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048916 | 0.048916 | 0.048916 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11619 | 0.11619 | 0.11619 | 0.0 | 0.79 Other | | 0.02025 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47062e+06 ave 1.47062e+06 max 1.47062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470619 Ave neighs/atom = 367.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924862310976, Press = 1.04137746662679 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 336.60062 -89753.011 0 -89579.018 4246.7023 36912.062 99000 326.95311 -89752.88 0 -89583.875 8082.0489 36907.494 Loop time of 14.6586 on 1 procs for 1000 steps with 4000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.219 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 | 14.476 | 14.476 | 14.476 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048258 | 0.048258 | 0.048258 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.78 Other | | 0.01976 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47062e+06 ave 1.47062e+06 max 1.47062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470622 Ave neighs/atom = 367.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929081400387, Press = 1.12112372951571 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 326.95311 -89752.88 0 -89583.875 8082.0489 36907.494 100000 338.47745 -89755.954 0 -89580.992 9792.3315 36904.809 Loop time of 14.646 on 1 procs for 1000 steps with 4000 atoms Performance: 5.899 ns/day, 4.068 hours/ns, 68.278 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 | 14.464 | 14.464 | 14.464 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048319 | 0.048319 | 0.048319 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.78 Other | | 0.02012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47046e+06 ave 1.47046e+06 max 1.47046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470456 Ave neighs/atom = 367.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931538161324, Press = 1.24110837084858 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 338.47745 -89755.954 0 -89580.992 9792.3315 36904.809 101000 337.39703 -89757.276 0 -89582.872 9962.3657 36904.277 Loop time of 14.8101 on 1 procs for 1000 steps with 4000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.521 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 | 14.626 | 14.626 | 14.626 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048663 | 0.048663 | 0.048663 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11524 | 0.11524 | 0.11524 | 0.0 | 0.78 Other | | 0.02007 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47037e+06 ave 1.47037e+06 max 1.47037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470367 Ave neighs/atom = 367.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930716882502, Press = 1.06871267433277 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 337.39703 -89757.276 0 -89582.872 9962.3657 36904.277 102000 341.41818 -89755.184 0 -89578.701 5497.544 36910.133 Loop time of 14.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 5.880 ns/day, 4.082 hours/ns, 68.057 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 | 14.511 | 14.511 | 14.511 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048024 | 0.048024 | 0.048024 | 0.0 | 0.33 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.78 Other | | 0.02 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47064e+06 ave 1.47064e+06 max 1.47064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470644 Ave neighs/atom = 367.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935281134965, Press = 0.911570763941569 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 341.41818 -89755.184 0 -89578.701 5497.544 36910.133 103000 328.71687 -89756.411 0 -89586.493 3403.841 36912.009 Loop time of 14.6315 on 1 procs for 1000 steps with 4000 atoms Performance: 5.905 ns/day, 4.064 hours/ns, 68.346 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 | 14.45 | 14.45 | 14.45 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048026 | 0.048026 | 0.048026 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.78 Other | | 0.01974 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47058e+06 ave 1.47058e+06 max 1.47058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470576 Ave neighs/atom = 367.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938890565819, Press = 0.698610036383887 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 328.71687 -89756.411 0 -89586.493 3403.841 36912.009 104000 339.34811 -89756.177 0 -89580.764 2298.4672 36913.509 Loop time of 14.6588 on 1 procs for 1000 steps with 4000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.218 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 | 14.477 | 14.477 | 14.477 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048164 | 0.048164 | 0.048164 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.78 Other | | 0.01989 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4706e+06 ave 1.4706e+06 max 1.4706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470599 Ave neighs/atom = 367.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927535214582, Press = 0.736144651879562 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 339.34811 -89756.177 0 -89580.764 2298.4672 36913.509 105000 320.96794 -89757.904 0 -89591.992 5240.8631 36909.328 Loop time of 14.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.417 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 | 14.436 | 14.436 | 14.436 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.77 Other | | 0.02002 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4707e+06 ave 1.4707e+06 max 1.4707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470697 Ave neighs/atom = 367.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91854745958, Press = 0.643771911065192 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 320.96794 -89757.904 0 -89591.992 5240.8631 36909.328 106000 335.4104 -89753.802 0 -89580.425 10816.546 36904.185 Loop time of 14.7101 on 1 procs for 1000 steps with 4000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.981 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 | 14.526 | 14.526 | 14.526 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048436 | 0.048436 | 0.048436 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.78 Other | | 0.02008 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47063e+06 ave 1.47063e+06 max 1.47063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470634 Ave neighs/atom = 367.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908719001848, Press = 0.672426815622062 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 335.4104 -89753.802 0 -89580.425 10816.546 36904.185 107000 329.39875 -89758.633 0 -89588.363 10266.204 36903.436 Loop time of 14.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 5.870 ns/day, 4.089 hours/ns, 67.936 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 | 14.537 | 14.537 | 14.537 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048867 | 0.048867 | 0.048867 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.78 Other | | 0.02001 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47065e+06 ave 1.47065e+06 max 1.47065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470653 Ave neighs/atom = 367.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896368956149, Press = 0.502243434403197 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 329.39875 -89758.633 0 -89588.363 10266.204 36903.436 108000 329.47919 -89749.34 0 -89579.029 7732.9372 36908.797 Loop time of 14.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 5.882 ns/day, 4.081 hours/ns, 68.074 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 | 14.507 | 14.507 | 14.507 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048332 | 0.048332 | 0.048332 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11477 | 0.11477 | 0.11477 | 0.0 | 0.78 Other | | 0.02 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47061e+06 ave 1.47061e+06 max 1.47061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470611 Ave neighs/atom = 367.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894397380206, Press = 0.503385100298271 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 329.47919 -89749.34 0 -89579.029 7732.9372 36908.797 109000 329.17267 -89754.255 0 -89584.102 5214.2922 36910.404 Loop time of 14.7599 on 1 procs for 1000 steps with 4000 atoms Performance: 5.854 ns/day, 4.100 hours/ns, 67.751 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 | 14.577 | 14.577 | 14.577 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048708 | 0.048708 | 0.048708 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.78 Other | | 0.01989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47058e+06 ave 1.47058e+06 max 1.47058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470580 Ave neighs/atom = 367.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907509891567, Press = 0.466181062765644 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 329.17267 -89754.255 0 -89584.102 5214.2922 36910.404 110000 339.51266 -89754.331 0 -89578.833 1868.3598 36914.496 Loop time of 14.8383 on 1 procs for 1000 steps with 4000 atoms Performance: 5.823 ns/day, 4.122 hours/ns, 67.393 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 | 14.655 | 14.655 | 14.655 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048427 | 0.048427 | 0.048427 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11542 | 0.11542 | 0.11542 | 0.0 | 0.78 Other | | 0.01989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47059e+06 ave 1.47059e+06 max 1.47059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470588 Ave neighs/atom = 367.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925139767162, Press = 0.445009012835382 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 339.51266 -89754.331 0 -89578.833 1868.3598 36914.496 111000 334.44879 -89755.104 0 -89582.224 1046.7757 36915.134 Loop time of 14.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.851 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 | 14.557 | 14.557 | 14.557 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048168 | 0.048168 | 0.048168 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.77 Other | | 0.01973 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47039e+06 ave 1.47039e+06 max 1.47039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470390 Ave neighs/atom = 367.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914447531883, Press = 0.51781413648132 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 334.44879 -89755.104 0 -89582.224 1046.7757 36915.134 112000 337.84468 -89756.864 0 -89582.228 -512.38282 36916.589 Loop time of 14.7883 on 1 procs for 1000 steps with 4000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.621 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 | 14.604 | 14.604 | 14.604 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048853 | 0.048853 | 0.048853 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11555 | 0.11555 | 0.11555 | 0.0 | 0.78 Other | | 0.01996 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47064e+06 ave 1.47064e+06 max 1.47064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470637 Ave neighs/atom = 367.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910623447202, Press = 0.471026008100542 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 337.84468 -89756.864 0 -89582.228 -512.38282 36916.589 113000 334.78898 -89756.215 0 -89583.158 876.95412 36915.087 Loop time of 14.714 on 1 procs for 1000 steps with 4000 atoms Performance: 5.872 ns/day, 4.087 hours/ns, 67.963 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 | 14.531 | 14.531 | 14.531 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048418 | 0.048418 | 0.048418 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11453 | 0.11453 | 0.11453 | 0.0 | 0.78 Other | | 0.02005 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47062e+06 ave 1.47062e+06 max 1.47062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470623 Ave neighs/atom = 367.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909111508629, Press = 0.49053193223718 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 334.78898 -89756.215 0 -89583.158 876.95412 36915.087 114000 335.13349 -89755.414 0 -89582.18 558.25252 36915.665 Loop time of 14.7507 on 1 procs for 1000 steps with 4000 atoms Performance: 5.857 ns/day, 4.097 hours/ns, 67.793 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 | 14.566 | 14.566 | 14.566 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048728 | 0.048728 | 0.048728 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11508 | 0.11508 | 0.11508 | 0.0 | 0.78 Other | | 0.02081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47057e+06 ave 1.47057e+06 max 1.47057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470573 Ave neighs/atom = 367.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928306265786, Press = 0.388973665435448 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 335.13349 -89755.414 0 -89582.18 558.25252 36915.665 115000 337.24163 -89756.142 0 -89581.818 893.69136 36915.137 Loop time of 14.787 on 1 procs for 1000 steps with 4000 atoms Performance: 5.843 ns/day, 4.108 hours/ns, 67.627 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 | 14.602 | 14.602 | 14.602 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048915 | 0.048915 | 0.048915 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11591 | 0.11591 | 0.11591 | 0.0 | 0.78 Other | | 0.02033 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47069e+06 ave 1.47069e+06 max 1.47069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470693 Ave neighs/atom = 367.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924596175502, Press = 0.159859652550659 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 337.24163 -89756.142 0 -89581.818 893.69136 36915.137 116000 331.22694 -89757.005 0 -89585.79 117.81997 36915.657 Loop time of 14.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 5.847 ns/day, 4.105 hours/ns, 67.673 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 | 14.592 | 14.592 | 14.592 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048623 | 0.048623 | 0.048623 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.78 Other | | 0.02014 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47053e+06 ave 1.47053e+06 max 1.47053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470532 Ave neighs/atom = 367.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926816715241, Press = -0.112452438541742 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 331.22694 -89757.005 0 -89585.79 117.81997 36915.657 117000 331.93817 -89754.63 0 -89583.047 498.35662 36915.895 Loop time of 14.6369 on 1 procs for 1000 steps with 4000 atoms Performance: 5.903 ns/day, 4.066 hours/ns, 68.320 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 | 14.455 | 14.455 | 14.455 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047926 | 0.047926 | 0.047926 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.78 Other | | 0.0202 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47075e+06 ave 1.47075e+06 max 1.47075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470748 Ave neighs/atom = 367.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932355311369, Press = -0.258191931689666 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 331.93817 -89754.63 0 -89583.047 498.35662 36915.895 118000 336.97769 -89754.196 0 -89580.009 -1713.9627 36918.638 Loop time of 14.6598 on 1 procs for 1000 steps with 4000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.214 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 | 14.476 | 14.476 | 14.476 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048573 | 0.048573 | 0.048573 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.78 Other | | 0.02006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47061e+06 ave 1.47061e+06 max 1.47061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470609 Ave neighs/atom = 367.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934954460367, Press = -0.0680211023213418 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 336.97769 -89754.196 0 -89580.009 -1713.9627 36918.638 119000 325.63111 -89754.219 0 -89585.897 -559.06101 36917.113 Loop time of 14.685 on 1 procs for 1000 steps with 4000 atoms Performance: 5.884 ns/day, 4.079 hours/ns, 68.097 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 | 14.502 | 14.502 | 14.502 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04852 | 0.04852 | 0.04852 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11444 | 0.11444 | 0.11444 | 0.0 | 0.78 Other | | 0.01998 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47074e+06 ave 1.47074e+06 max 1.47074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470741 Ave neighs/atom = 367.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925608228655, Press = 0.287164124368499 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 325.63111 -89754.219 0 -89585.897 -559.06101 36917.113 120000 331.9807 -89751.855 0 -89580.251 -756.05608 36918.11 Loop time of 14.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.083 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 | 14.506 | 14.506 | 14.506 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048301 | 0.048301 | 0.048301 | 0.0 | 0.33 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11421 | 0.11421 | 0.11421 | 0.0 | 0.78 Other | | 0.01987 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47049e+06 ave 1.47049e+06 max 1.47049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470488 Ave neighs/atom = 367.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928281630973, Press = 0.317386436145433 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 331.9807 -89751.855 0 -89580.251 -756.05608 36918.11 121000 328.57439 -89754.037 0 -89584.193 -1102.093 36917.858 Loop time of 14.6985 on 1 procs for 1000 steps with 4000 atoms Performance: 5.878 ns/day, 4.083 hours/ns, 68.034 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 | 14.515 | 14.515 | 14.515 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048319 | 0.048319 | 0.048319 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.78 Other | | 0.02 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47064e+06 ave 1.47064e+06 max 1.47064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470645 Ave neighs/atom = 367.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93572456333, Press = 0.309940461166129 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 328.57439 -89754.037 0 -89584.193 -1102.093 36917.858 122000 333.22467 -89755.7 0 -89583.452 -3429.0838 36920.225 Loop time of 14.6973 on 1 procs for 1000 steps with 4000 atoms Performance: 5.879 ns/day, 4.083 hours/ns, 68.040 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 | 14.515 | 14.515 | 14.515 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.78 Other | | 0.01992 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.47067e+06 ave 1.47067e+06 max 1.47067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1470672 Ave neighs/atom = 367.668 Neighbor list builds = 0 Dangerous builds = 0 36916.3039864516 ALL DONE Total wall time: 0:46:19