LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13440 0 -13309.144 2104.0233 66430.124 1000 270.68402 -13312.645 0 -13172.725 -1003.1626 67128.096 Loop time of 13.4606 on 1 procs for 1000 steps with 4000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.291 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 | 13.226 | 13.226 | 13.226 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 1.26 Other | | 0.03242 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 270.68402 -13312.645 0 -13172.725 -1003.1626 67128.096 2000 253.15979 -13310.773 0 -13179.912 383.91686 66992.012 Loop time of 14.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 5.792 ns/day, 4.143 hours/ns, 67.041 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.663 | 14.663 | 14.663 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045929 | 0.045929 | 0.045929 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19012 | 0.19012 | 0.19012 | 0.0 | 1.27 Other | | 0.01732 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8118 ave 8118 max 8118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340947 ave 340947 max 340947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340947 Ave neighs/atom = 85.2368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 253.15979 -13310.773 0 -13179.912 383.91686 66992.012 3000 249.88774 -13309.642 0 -13180.472 54.185169 67029.991 Loop time of 12.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.485 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | in time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.422 | 13.422 | 13.422 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044692 | 0.044692 | 0.044692 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1475 | 0.1475 | 0.1475 | 0.0 | 1.08 Other | | 0.02921 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340764 ave 340764 max 340764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340764 Ave neighs/atom = 85.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 309.76593 -13277.61 0 -13117.488 -422.88475 67248.251 4000 318.93537 -13278.172 0 -13113.31 -461.293 67255.169 Loop time of 15.7065 on 1 procs for 1000 steps with 4000 atoms Performance: 5.501 ns/day, 4.363 hours/ns, 63.668 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061298 | 0.061298 | 0.061298 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20361 | 0.20361 | 0.20361 | 0.0 | 1.30 Other | | 0.01754 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340726 ave 340726 max 340726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340726 Ave neighs/atom = 85.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 318.93537 -13278.172 0 -13113.31 -461.293 67255.169 5000 311.73767 -13280.311 0 -13119.17 -498.19066 67241.045 Loop time of 14.0214 on 1 procs for 1000 steps with 4000 atoms Performance: 6.162 ns/day, 3.895 hours/ns, 71.320 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033549 | 0.033549 | 0.033549 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 1.12 Other | | 0.05359 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340702 ave 340702 max 340702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340702 Ave neighs/atom = 85.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.520848253519, Press = -30.3776449142252 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 311.73767 -13280.311 0 -13119.17 -498.19066 67241.045 6000 321.50434 -132794.514 0 -13091.913 -1095.1555 67382.388 Loop time of 14.2146 on 1 procs for 1000 steps with 4000 atoms Performance: 6.078 ns/day, 3.948 hours/ns, 70.350 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.92 | 13.92 | 13.92 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059932 | 0.059932 | 0.059932 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21774 | 0.21774 | 0.21774 | 0.0 | 1.53 Other | | 0.01679 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7979 ave 7979 max 7979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340656 ave 340656 max 340656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340656 Ave neighs/atom = 85.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794509498118, Press = -18.3108507705808 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 333.90927 -13264.514 0 -13091.913 -1095.1555 67382.388 7000 332.927 -13271.062 0 -13098.969 290.40931 67231.367 Loop time of 13.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 6.389 ns/day, 3.756 hours/ns, 73.947 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048853 | 0.048853 | 0.048853 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21558 | 0.21558 | 0.21558 | 0.0 | 1.59 Other | | 0.01652 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340643 ave 340643 max 340643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340643 Ave neighs/atom = 85.1607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.095356965938, Press = 16.6635611084827 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 332.927 -13271.062 0 -13098.969 290.40931 67231.367 8000 333.21553 -13266.358 0 -13094.115 1051.4936 67192.413 Loop time of 14.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 6.002 ns/day, 3.999 hours/ns, 69.466 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062619 | 0.062619 | 0.062619 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1699 | 0.1699 | 0.1699 | 0.0 | 1.18 Other | | 0.03381 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8004 ave 8004 max 8004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340824 ave 340824 max 340824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340824 Ave neighs/atom = 85.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212304366154, Press = -12.3864657918331etting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 318.96394 -13274.845 0 -13109.968 508.90295 67185.916 9000 311.16642 -13279.522 0 -13118.677 460.29518 67165.297 Loop time of 12.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 6.678 ns/day, 3.594 hours/ns, 77.287 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.715 | 12.715 | 12.715 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031559 | 0.031559 | 0.031559 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17531 | 0.17531 | 0.17531 | 0.0 | 1.35 Other | | 0.0168 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340919 ave 340919 max 340919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340919 Ave neighs/atom = 85.2297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539473526196, Press = 0.874730000763277 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 311.16642 -13279.522 0 -13118.677 460.29518 67165.297 10000 315.15075 -13277.416 0 -13114.511 191.4441 67206.537 Loop time of 13.7652 on 1 procs for 1000 steps with 4000 atoms Performance: 6.277 ns/day, 3.824 hours/ns, 72.647 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.526 | 13.526 | 13.526 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17979 | 0.17979 | 0.17979 | 0.0 | 1.31 Other | | 0.02678 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340927 ave 340927 max 340927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340927 Ave neighs/atom = 85.2318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.583863530544, Press = -0.286859630361628 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.15075 -13277.416 0 -13114.511 191.4441 67206.537 11000 307.97525 -13280.443 0 -13121.247 60.695661 67191.781 Loop time of 15.3219 on 1 procs for 1000 steps with 4000 atoms Performance: 5.639 ns/day, 4.256 hours/ns, 65.266 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.077 | 15.077 | 15.077 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060306 | 0.060306 | 0.060306 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16641 | 0.16641 | 0.16641 | 0.0 | 1.09 Other | | 0.0179 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955 ave 7955 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340593 ave 340593 max 340593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340593 Ave neighs/atom = 85.1483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855255624491, Press = 1.54734245595613 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 337.51874 -13266.86 0 -13092.392 683.20372 67226.886 12000 333.33463 -13265.346 0 -13093.042 1782.4838 67144.224 Loop time of 13.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.289 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 | 13.185 | 13.185 | 13.185 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074862 | 0.074862 | 0.074862 | 0.0 | 0.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18311 | 0.18311 | 0.18311 | 0.0 | 1.36 Other | | 0.01751 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340664 ave 340664 max 340664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340664 Ave neighs/atom = 85.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973041494751, Press = -6.61089983111009 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.33463 -13265.346 0 -13093.042 1782.4838 67144.224 13000 333.21045 -13270.481 0 -13098.241 -897.60806 67335.146 Loop time of 15.8496 on 1 procs for 1000 steps with 4000 atoms Performance: 5.451 ns/day, 4.403 hours/ns, 63.093 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 | 15.523 | 15.523 | 15.523 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06274 | 0.06274 | 0.06274 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21397 | 0.21397 | 0.21397 | 0.0 | 1.35 Other | | 0.04978 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028 ave 8028 max 8028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340848 ave 340848 max 340848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340848 Ave neighs/atom = 85.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236515481068, Press = -10.2205362287243 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 333.21045 -13270.481 0 -13098.241 -897.60806 67335.146 14000 334.76983 -13267.313 0 -13094.267 -786.62396 67343.062 Loop time of 14.8919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.802 ns/day, 4.137 hours/ns, 67.150 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077947 | 0.077947 | 0.077947 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 1.22 Other | | 0.03349 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7974 ave 7974 max 7974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340577 ave 340577 max 340577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340577 Ave neighs/atom = 85.1442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17064651645, Press = -1.61728872136661 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 334.76983 -13267.313 0 -13094.267 -786.62396 67343.062 15000 329.05137 -13270.052 0 -13099.962 73.57738 67251.505 Loop time of 13.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.090 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.583 | 13.583 | 13.583 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069274 | 0.069274 | 0.069274 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18516 | 0.18516 | 0.18516 | 0.0 | 1.33 Other | | 0.03364 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8012 ave 8012 max 8012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340598 ave 340598 max 340598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340598 Ave neighs/atom = 85.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10243296557, Press = -0.325098500493345 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 329.05137 -13270.052 0 -13099.962 73.57738 67251.505 16000 332.19712 -13268.036 0 -13096.319 358.3485 67238.546 Loop time of 13.9684 on 1 procs for 1000 steps with 4000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.590 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16476 | 0.16476 | 0.16476 | 0.0 | 1.18 Other | | 0.0175 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340711 ave 340711 max 340711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340711 Ave neighs/atom = 85.1778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084354897518, Press = -3.4283347410812 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 332.19712 -13268.036 0 -13096.319 358.3485 67238.546 17000 324.17354 -13266.417 0 -13098.848 -667.07873 67328.347 Loop time of 14.2225 on 1 procs for 1000 steps with 4000 atoms Performance: 6.075 ns/day, 3.951 hours/ns, 70.311 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.99 | 13.99 | 13.99 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049622 | 0.049622 | 0.049622 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 1.06 Other | | 0.033 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8030 ave 8030 max 8030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340851 ave 340851 max 340851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340851 Ave neighs/atom = 85.2127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059151734643, Press = -4.42012270573584 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 324.17354 -13266.417 0 -13098.848 -667.07873 67328.347 18000 339.15498 -13265.281 0 -13089.968 -1194.0602 67384.833 Loop time of 12.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 7.177 ns/day, 3.344 hours/ns, 83.064 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.838 | 11.838 | 11.838 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063498 | 0.063498 | 0.063498 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12036 | 0.12036 | 0.12036 | 0.0 | 1.00 Other | | 0.01678 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7982 ave 7982 max 7982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340499 ave 340499 max 340499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340499 Ave neighs/atom = 85.1248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203653286903, Press = 0.899287776339944 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 339.15498 -13265.281 0 -13089.968 -1194.0602 67384.833 19000 336.44761 -13271.366 0 -13097.453 729.64275 67202.038 Loop time of 12.7944 on 1 procs for 1000 steps with 4000 atoms Performance: 6.753 ns/day, 3.554 hours/ns, 78.159 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.559 | 12.559 | 12.559 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 1.32 Other | | 0.01692 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7963 ave 7963 max 7963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340526 ave 340526 max 340526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340526 Ave neighs/atom = 85.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278918272699, Press = 0.83325551564679 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 336.44761 -13271.366 0 -13097.453 729.64275 67202.038 20000 329.60045 -13270.981 0 -13100.607 564.12161 67206.125 Loop time of 14.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.360 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20507 | 0.20507 | 0.20507 | 0.0 | 1.42 Other | | 0.01802 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340680 ave 340680 max 340680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340680 Ave neighs/atom = 85.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278355310958, Press = -3.03056561748838 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 329.60045 -13270.981 0 -13100.607 564.12161 67206.125 21000 331.5131 -13265.548 0 -13094.185 -609.9488 67332.817 Loop time of 13.258 on 1 procs for 1000 steps with 4000 atoms Performance: 6.517 ns/day, 3.683 hours/ns, 75.426 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 | 13.046 | 13.046 | 13.046 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 1.14 Other | | 0.01757 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340722 ave 340722 max 340722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340722 Ave neighs/atom = 85.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171760530214, Press = -2.48843996235561 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 331.5131 -13265.548 0 -13094.185 -609.9488 67332.817 22000 327.2598 -13271.246 0 -13102.081 -285.01817 67276.357 Loop time of 12.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 6.675 ns/day, 3.596 hours/ns, 77.253 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 | 12.675 | 12.675 | 12.675 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19227 | 0.19227 | 0.19227 | 0.0 | 1.49 Other | | 0.03293 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340522 ave 340522 max 340522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340522 Ave neighs/atom = 85.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085519717054, Press = -1.01849818685714 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 327.2598 -13271.246 0 -13102.081 -285.01817 67276.357 23000 329.4773 -13267.108 0 -13096.797 -111.82935 67281.314 Loop time of 13.3174 on 1 procs for 1000 steps with 4000 atoms Performance: 6.488 ns/day, 3.699 hours/ns, 75.090 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.092 | 13.092 | 13.092 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 1.21 Other | | 0.01768 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340585 ave 340585 max 340585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340585 Ave neighs/atom = 85.1462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103368467861, Press = -1.11327877965808 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 329.4773 -13267.108 0 -13096.797 -111.82935 67281.314 24000 336.87297 -13266.729 0 -13092.595 176.72748 67263.472 Loop time of 10.7797 on 1 procs for 1000 steps with 4000 atoms Performance: 8.015 ns/day, 2.994 hours/ns, 92.767 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045984 | 0.045984 | 0.045984 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13753 | 0.13753 | 0.13753 | 0.0 | 1.28 Other | | 0.03246 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340566 ave 340566 max 340566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340566 Ave neighs/atom = 85.1415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.149120880177, Press = -0.72845638691949 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 336.87297 -13266.729 0 -13092.595 176.72748 67263.472 25000 335.44952 -13268.398 0 -13095.001 650.09075 67216.868 Loop time of 12.1262 on 1 procs for 1000 steps with 4000 atoms Performance: 7.125 ns/day, 3.368 hours/ns, 82.466 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.868 | 11.868 | 11.868 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062088 | 0.062088 | 0.062088 | 0.0 | 0.51 Output | 105 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 1.32 Other | | 0.01994 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340982 ave 340982 max 340982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340982 Ave neighs/atom = 85.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915384591311, Press = 1.58008668029787 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 269.8588 -13302.319 0 -13162.826 -988.97537 67155.661 26000 270.66026 -13299.092 0 -13159.185 -786.90613 67156.702 Loop time of 11.7617 on 1 procs for 1000 steps with 4000 atoms Performance: 7.346 ns/day, 3.267 hours/ns, 85.021 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.507 | 11.507 | 11.507 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19124 | 0.19124 | 0.19124 | 0.0 | 1.63 Other | | 0.01848 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340810 ave 340810 max 340810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340810 Ave neighs/atom = 85.2025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928301791539, Press = -1.28589423503663 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 270.66026 -13299.092 0 -13159.185 -786.90613 67156.702 27000 268.9093 -13297.484 0 -13158.482 933.46139 67015.51 Loop time of 12.0322 on 1 procs for 1000 steps with 4000 atoms Performance: 7.181 ns/day, 3.342 hours/ns, 83.111 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049636 | 0.049636 | 0.049636 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 1.02 Other | | 0.0189 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340787 ave 340787 max 340787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340787 Ave neighs/atom = 85.1967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927305137578, Press = 0.927707108369417 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 268.9093 -13297.484 0 -13158.482 933.46139 67015.51 28000 273.95665 -13300.383 0 -13158.772 260.89068 67065.008 Loop time of 9.46713 on 1 procs for 1000 steps with 4000 atoms Performance: 9.126 ns/day, 2.630 hours/ns, 105.629 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3004 | 9.3004 | 9.3004 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032114 | 0.032114 | 0.032114 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11684 | 0.11684 | 0.11684 | 0.0 | 1.23 Other | | 0.01774 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8044 ave 8044 max 8044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340815 ave 340815 max 340815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340815 Ave neighs/atom = 85.2037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950422420426, Press = 1.85615185959622 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 273.95665 -13300.383 0 -13158.772 260.89068 67065.008 29000 267.84629 -13298.68 0 -13160.227 -443.59506 67123.055 Loop time of 9.76284 on 1 procs for 1000 steps with 4000 atoms Performance: 8.850 ns/day, 2.712 hours/ns, 102.429 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5522 | 9.5522 | 9.5522 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047783 | 0.047783 | 0.047783 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1452 | 0.1452 | 0.1452 | 0.0 | 1.49 Other | | 0.01761 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340835 ave 340835 max 340835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340835 Ave neighs/atom = 85.2087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868193344366, Press = 1.55979395992299 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 267.84629 -13298.68 0 -13160.227 -443.59506 67123.055 30000 276.59009 -13301.403 0 -13158.43 -1119.1347 67176.637 Loop time of 11.3645 on 1 procs for 1000 steps with 4000 atoms Performance: 7.603 ns/day, 3.157 hours/ns, 87.994 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034149 | 0.034149 | 0.034149 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 1.28 Other | | 0.03139 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8105 ave 8105 max 8105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340862 ave 340862 max 340862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340862 Ave neighs/atom = 85.2155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885134601705, Press = -0.665578621994957 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 276.59009 -13301.403 0 -13158.43 -1119.1347 67176.637 31000 281.42256 -13299.726 0 -13154.256 1311.4081 66987.981 Loop time of 9.01198 on 1 procs for 1000 steps with 4000 atoms Performance: 9.587 ns/day, 2.503 hours/ns, 110.963 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8366 | 8.8366 | 8.8366 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11409 | 0.11409 | 0.11409 | 0.0 | 1.27 Other | | 0.02978 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340830 ave 340830 max 340830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340830 Ave neighs/atom = 85.2075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905750131877, Press = 0.272534483376994 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 281.42256 -13299.726 0 -13154.256 1311.4081 66987.981 32000 273.24882 -13300.367 0 -13159.122 522.90651 67047.923 Loop time of 9.39745 on 1 procs for 1000 steps with 4000 atoms Performance: 9.194 ns/day, 2.610 hours/ns, 106.412 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2277 | 9.2277 | 9.2277 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032377 | 0.032377 | 0.032377 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11926 | 0.11926 | 0.11926 | 0.0 | 1.27 Other | | 0.01814 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340942 ave 340942 max 340942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340942 Ave neighs/atom = 85.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979122517168, Press = 1.91861950432169 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 273.24882 -13300.367 0 -13159.122 522.90651 67047.923 33000 273.63947 -13295.185 0 -13153.738 -483.11115 67153.975 Loop time of 9.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 8.891 ns/day, 2.699 hours/ns, 102.910 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5364 | 9.5364 | 9.5364 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1316 | 0.1316 | 0.1316 | 0.0 | 1.35 Other | | 0.01742 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340750 ave 340750 max 340750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340750 Ave neighs/atom = 85.1875 Neighbor listuilds = 0 Dangerous builds = 0 flag: Temp = 252.96999040671, Press = 0.692057457507616 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 251.8082 -13308.53 0 -13178.367 -341.4347 67072.018 34000 248.9458 -13311.745 0 -13183.062 458.37068 66989.599 Loop time of 9.11324 on 1 procs for 1000 steps with 4000 atoms Performance: 9.481 ns/day, 2.531 hours/ns, 109.730 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9454 | 8.9454 | 8.9454 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11947 | 0.11947 | 0.11947 | 0.0 | 1.31 Other | | 0.01684 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8128 ave 8128 max 8128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341023 ave 341023 max 341023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341023 Ave neighs/atom = 85.2558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92259583941, Press = 0.615008336701849 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 248.9458 -13311.745 0 -13183.062 458.37068 66989.599 35000 254.61142 -13307.645 0 -13176.033 -310.59038 67071.939 Loop time of 9.17152 on 1 procs for 1000 steps with 4000 atoms Performance: 9.420 ns/day, 2.548 hours/ns, 109.033 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9964 | 8.9964 | 8.9964 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033407 | 0.033407 | 0.033407 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 1.35 Other | | 0.01762 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341118 ave 341118 max 341118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341118 Ave neighs/atom = 85.2795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917763816652, Press = 1.1105395341639 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 254.61142 -13307.645 0 -13176.033 -310.59038 67071.939 36000 253.44807 -13310.472 0 -13179.461 543.48191 66983.3 Loop time of 9.20024 on 1 procs for 1000 steps with 4000 atoms Performance: 9.391 ns/day, 2.556 hours/ns, 108.693 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0216 | 9.0216 | 9.0216 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033885 | 0.033885 | 0.033885 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.38 Other | | 0.01789 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8104 ave 8104 max 8104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340924 ave 340924 max 340924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340924 Ave neighs/atom = 85.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963289941022, Press = -0.397039254214621 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.44807 -13310.472 0 -13179.461 543.48191 66983.3 37000 248.89627 -13306.912 0 -13178.255 -187.94056 67055.821 Loop time of 8.98455 on 1 procs for 1000 steps with 4000 atoms Performance: 9.617 ns/day, 2.496 hours/ns, 111.302 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 | 8.8042 | 8.8042 | 8.8042 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033731 | 0.033731 | 0.033731 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 1.43 Other | | 0.01784 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8104 ave 8104 max 8104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341150 ave 341150 max 341150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341150 Ave neighs/atom = 85.2875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986552529703, Press = 1.99316686185056 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 248.89627 -13306.912 0 -13178.255 -187.94056 67055.821 38000 257.00169 -13311.214 0 -13178.367 -168.93517 67045.454 Loop time of 8.92862 on 1 procs for 1000 steps with 4000 atoms Performance: 9.677 ns/day, 2.480 hours/ns, 111.999 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 | 8.7516 | 8.7516 | 8.7516 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032879 | 0.032879 | 0.032879 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12681 | 0.12681 | 0.12681 | 0.0 | 1.42 Other | | 0.01729 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340988 ave 340988 max 340988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340988 Ave neighs/atom = 85.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930129270279, Press = -0.107188435843356 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 257.00169 -13311.214 0 -13178.367 -168.93517 67045.454 39000 249.43357 -13310.673 0 -13181.738 327.84712 66994.993 Loop time of 8.98089 on 1 procs for 1000 steps with 4000 atoms Performance: 9.620 ns/day, 2.495 hours/ns, 111.348 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 | 8.8027 | 8.8027 | 8.8027 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12728 | 0.12728 | 0.12728 | 0.0 | 1.42 Other | | 0.01748 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341032 ave 341032 max 341032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341032 Ave neighs/atom = 85.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931341786528, Press = 1.11434008806198 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 249.43357 -13310.673 0 -13181.738 327.84712 66994.993 40000 252.80517 -13310.057 0 -13179.379 -415.52089 67061.157 Loop time of 8.97372 on 1 procs for 1000 steps with 4000 atoms Performance: 9.628 ns/day, 2.493 hours/ns, 111.436 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 | 8.794 | 8.794 | 8.794 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03376 | 0.03376 | 0.03376 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 1.43 Other | | 0.01762 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341065 ave 341065 max 341065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341065 Ave neighs/atom = 85.2662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939194010298, Press = 0.325701128691638 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 252.80517 -13310.057 0 -13179.379 -415.52089 67061.157 41000 255.29572 -13311.125 0 -13179.16 641.20436 66978.458 Loop time of 9.02779 on 1 procs for 1000 steps with 4000 atoms Performance: 9.570 ns/day, 2.508 hours/ns, 110.769 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 | 8.8469 | 8.8469 | 8.8469 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 1.43 Other | | 0.0176 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340769 ave 340769 max 340769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340769 Ave neighs/atom = 85.1923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946212601687, Press = 0.350260143244284 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 255.29572 -13311.125 0 -13179.16 641.20436 66978.458 42000 250.31383 -13309.896 0 -13180.505 -646.72519 67090.507 Loop time of 8.85785 on 1 procs for 1000 steps with 4000 atoms Performance: 9.754 ns/day, 2.461 hours/ns, 112.894 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 | 8.6803 | 8.6803 | 8.6803 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034266 | 0.034266 | 0.034266 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12589 | 0.12589 | 0.12589 | 0.0 | 1.42 Other | | 0.01739 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8125 ave 8125 max 8125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340941 ave 340941 max 340941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340941 Ave neighs/atom = 85.2352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938351795378, Press = 1.21225000415426 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 250.31383 -13309.896 0 -13180.505 -646.72519 67090.507 43000 249.26555 -13305.556 0 -13176.708 537.5763 67009.201 Loop time of 9.05842 on 1 procs for 1000 steps with 4000 atoms Performance: 9.538 ns/day, 2.516 hours/ns, 110.395 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 | 8.8775 | 8.8775 | 8.8775 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034095 | 0.034095 | 0.034095 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12908 | 0.12908 | 0.12908 | 0.0 | 1.42 Other | | 0.01773 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341069 ave 341069 max 341069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341069 Ave neighs/atom = 85.2673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971169059248, Press = -0.44568941230647 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 249.26555 -13305.556 0 -13176.708 537.5763 67009.201 44000 246.96961 -13310.511 0 -13182.849 71.267898 67030.582 Loop time of 8.99384 on 1 procs for 1000 steps with 4000 atoms Performance: 9.607 ns/day, 2.498 hours/ns, 111.187 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 | 8.8156 | 8.8156 | 8.8156 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033295 | 0.033295 | 0.033295 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12749 | 0.12749 | 0.12749 | 0.0 | 1.42 Other | | 0.0174 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341087 ave 341087 max 341087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341087 Ave neighs/atom = 85.2717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977231557191, Press = 1.34402295551388 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 246.96961 -13310.511 0 -13182.849 71.267898 67030.582 45000 250.56688 -13307.921 0 -13178.4 12.261661 67042.741 Loop time of 8.96189 on 1 procs for 1000 steps with 4000 atoms Performance: 9.641 ns/day, 2.489 hours/ns, 111.584 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7841 | 8.7841 | 8.7841 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.41 Other | | 0.01739 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340915 ave 340915 max 340915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340915 Ave neighs/atom = 85.2288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946883497605, Press = -0.0959653307970346 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 250.56688 -13307.921 0 -13178.4 12.261661 67042.741 46000 250.48275 -13311.248 0 -13181.771 291.70828 66998.337 Loop time of 8.88817 on 1 procs for 1000 steps with 4000 atoms Performance: 9.721 ns/day, 2.469 hours/ns, 112.509 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 | 8.7091 | 8.7091 | 8.7091 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12805 | 0.12805 | 0.12805 | 0.0 | 1.44 Other | | 0.01739 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340902 ave 340902 max 340902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340902 Ave neighs/atom = 85.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949046490387, Press = 1.06346520193713 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 250.48275 -13311.248 0 -13181.771 291.70828 66998.337 47000 249.34323 -13306.687 0 -13177.799 -137.82525 67057.587 Loop time of 9.07911 on 1 procs for 1000 steps with 4000 atoms Performance: 9.516 ns/day, 2.522 hours/ns, 110.143 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 | 8.8966 | 8.8966 | 8.8966 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03431 | 0.03431 | 0.03431 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 1.43 Other | | 0.01814 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341013 ave 341013 max 341013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341013 Ave neighs/atom = 85.2532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905964377815, Press = 0.390848555424288 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 249.34323 -13306.687 0 -13177.799 -137.82525 67057.587 48000 252.42226 -13311.141 0 -13180.661 192.16437 67010.317 Loop time of 9.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 9.535 ns/day, 2.517 hours/ns, 110.364 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 | 8.8801 | 8.8801 | 8.8801 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 1.42 Other | | 0.01794 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081 ave 8081 max 8081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340952 ave 340952 max 340952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340952 Ave neighs/atom = 85.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908712026332, Press = 0.583120703917509 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.42226 -13311.141 0 -13180.661 192.16437 67010.317 49000 250.05857 -13309.395 0 -13180.137 -154.67159 67044.675 Loop time of 9.05237 on 1 procs for 1000 steps with 4000 atoms Performance: 9.544 ns/day, 2.515 hours/ns, 110.468 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 | 8.8724 | 8.8724 | 8.8724 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033936 | 0.033936 | 0.033936 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.41 Other | | 0.01803 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341076 ave 341076 max 341076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341076 Ave neighs/atom = 85.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911724412463, Press = 0.478457987402064 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 250.05857 -13309.395 0 -13180.137 -154.67159 67044.675 50000 250.68593 -13311.83 0 -13182.248 99.009978 67019.009 Loop time of 9.21156 on 1 procs for 1000 steps with 4000 atoms Performance: 9.380 ns/day, 2.559 hours/ns, 108.559 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 | 9.0286 | 9.0286 | 9.0286 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034541 | 0.034541 | 0.034541 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 1.42 Other | | 0.01793 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340886 ave 340886 max 340886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340886 Ave neighs/atom = 85.2215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879153694854, Press = 0.373479001095719 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 250.68593 -13311.83 0 -13182.248 99.009978 67019.009 51000 250.3448 -13308.399 0 -13178.993 17.8084 67036.631 Loop time of 9.28205 on 1 procs for 1000 steps with 4000 atoms Performance: 9.308 ns/day, 2.578 hours/ns, 107.735 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 | 9.0992 | 9.0992 | 9.0992 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034223 | 0.034223 | 0.034223 | 0.0 | 0.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.1307 | 0.1307 | 0.1307 | 0.0 | 1.41 Other | | 0.01789 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340957 ave 340957 max 340957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340957 Ave neighs/atom = 85.2392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875455785783, Press = 0.695876014374046 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 250.3448 -13308.399 0 -13178.993 17.8084 67036.631 52000 253.66639 -13309.413 0 -13178.29 -231.32267 67061.877 Loop time of 9.27329 on 1 procs for 1000 steps with 4000 atoms Performance: 9.317 ns/day, 2.576 hours/ns, 107.837 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 | 9.0895 | 9.0895 | 9.0895 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034286 | 0.034286 | 0.034286 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13189 | 0.13189 | 0.13189 | 0.0 | 1.42 Other | | 0.01762 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8105 ave 8105 max 8105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340877 ave 340877 max 340877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340877 Ave neighs/atom = 85.2193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873109766436, Press = -0.078749075452673 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.66639 -13309.413 0 -13178.29 -231.32267 67061.877 53000 250.84933 -13311.795 0 -13182.128 587.35586 66976.944 Loop time of 9.22123 on 1 procs for 1000 steps with 4000 atoms Performance: 9.370 ns/day, 2.561 hours/ns, 108.445 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 | 9.0373 | 9.0373 | 9.0373 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1321 | 0.1321 | 0.1321 | 0.0 | 1.43 Other | | 0.01774 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340889 ave 340889 max 340889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340889 Ave neighs/atom = 85.2223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875740785142, Press = 0.745595318550229 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 250.84933 -13311.795 0 -13182.128 587.35586 66976.944 54000 252.62894 -13308.44 0 -13177.853 -708.35926 67098.034 Loop time of 9.28202 on 1 procs for 1000 steps with 4000 atoms Performance: 9.308 ns/day, 2.578 hours/ns, 107.735 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 | 9.0985 | 9.0985 | 9.0985 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034696 | 0.034696 | 0.034696 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13121 | 0.13121 | 0.13121 | 0.0 | 1.41 Other | | 0.01764 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341254 ave 341254 max 341254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341254 Ave neighs/atom = 85.3135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875325125269, Press = 0.220086093087359 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 252.62894 -13308.44 0 -13177.853 -708.35926 67098.034 55000 259.65775 -13309.968 0 -13175.748 689.39878 66984.8 Loop time of 9.22147 on 1 procs for 1000 steps with 4000 atoms Performance: 9.369 ns/day, 2.562 hours/ns, 108.443 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 | 9.0399 | 9.0399 | 9.0399 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034483 | 0.034483 | 0.034483 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.41 Other | | 0.01746 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340956 ave 340956 max 340956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340956 Ave neighs/atom = 85.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881754901652, Press = 0.506197446311202 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 259.65775 -13309.968 0 -13175.748 689.39878 66984.8 56000 248.78362 -13311.105 0 -13182.506 -796.346 67095.329 Loop time of 9.24009 on 1 procs for 1000 steps with 4000 atoms Performance: 9.351 ns/day, 2.567 hours/ns, 108.224 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 | 9.0548 | 9.0548 | 9.0548 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035845 | 0.035845 | 0.035845 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13144 | 0.13144 | 0.13144 | 0.0 | 1.42 Other | | 0.01801 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341153 ave 341153 max 341153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341153 Ave neighs/atom = 85.2883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888207492497, Press = 0.51663516291449 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 248.78362 -13311.105 0 -13182.506 -796.346 67095.329 57000 258.91803 -13310.621 0 -13176.784 811.5138 66964.732 Loop time of 9.12294 on 1 procs for 1000 steps with 4000 atoms Performance: 9.471 ns/day, 2.534 hours/ns, 109.614 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 | 8.9427 | 8.9427 | 8.9427 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034129 | 0.034129 | 0.034129 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12847 | 0.12847 | 0.12847 | 0.0 | 1.41 Other | | 0.01758 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8070 ave 8070 max 8070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340817 ave 340817 max 340817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340817 Ave neighs/atom = 85.2043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881108842692, Press = 0.0429787224705252 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 258.91803 -13310.621 0 -13176.784 811.5138 66964.732 58000 248.4986 -13309.117 0 -13180.665 -738.03698 67091.605 Loop time of 9.26831 on 1 procs for 1000 steps with 4000 atoms Performance: 9.322 ns/day, 2.575 hours/ns, 107.894 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 | 9.0831 | 9.0831 | 9.0831 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13215 | 0.13215 | 0.13215 | 0.0 | 1.43 Other | | 0.01853 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8105 ave 8105 max 8105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340972 ave 340972 max 340972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340972 Ave neighs/atom = 85.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869294578215, Press = 0.825793188732091 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 248.4986 -13309.117 0 -13180.665 -738.03698 67091.605 59000 254.42973 -13306.254 0 -13174.736 488.11543 67010.977 Loop time of 9.35734 on 1 procs for 1000 steps with 4000 atoms Performance: 9.233 ns/day, 2.599 hours/ns, 106.868 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 | 9.1732 | 9.1732 | 9.1732 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13199 | 0.13199 | 0.13199 | 0.0 | 1.41 Other | | 0.01774 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340859 ave 340859 max 340859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340859 Ave neighs/atom = 85.2147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88704859849, Press = -0.0840281128695073 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 254.42973 -13306.254 0 -13174.736 488.11543 67010.977 60000 249.88678 -13309.393 0 -13180.223 122.82815 67027.705 Loop time of 9.18774 on 1 procs for 1000 steps with 4000 atoms Performance: 9.404 ns/day, 2.552 hours/ns, 108.841 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.005 | 9.005 | 9.005 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034533 | 0.034533 | 0.034533 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 1.42 Other | | 0.01774 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340903 ave 340903 max 340903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340903 Ave neighs/atom = 85.2258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910550235675, Press = 0.728706403761899 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 249.88678 -13309.393 0 -13180.223 122.82815 67027.705 61000 252.61763 -13307.494 0 -13176.913 -59.567693 67051.824 Loop time of 9.16228 on 1 procs for 1000 steps with 4000 atoms Performance: 9.430 ns/day, 2.545 hours/ns, 109.143 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 | 8.9796 | 8.9796 | 8.9796 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034189 | 0.034189 | 0.034189 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13045 | 0.13045 | 0.13045 | 0.0 | 1.42 Other | | 0.01802 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340970 ave 340970 max 340970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340970 Ave neighs/atom = 85.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918565890592, Press = 0.0636716217846384 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 252.61763 -13307.494 0 -13176.913 -59.567693 67051.824 62000 255.18785 -13310.672 0 -13178.763 400.95459 67003.494 Loop time of 9.25397 on 1 procs for 1000 steps with 4000 atoms Performance: 9.337 ns/day, 2.571 hours/ns, 108.062 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 | 9.0691 | 9.0691 | 9.0691 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034906 | 0.034906 | 0.034906 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 1.42 Other | | 0.01816 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8044 ave 8044 max 8044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341019 ave 341019 max 341019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341019 Ave neighs/atom = 85.2548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899601059905, Press = 0.800795976087445 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 255.18785 -13310.672 0 -13178.763 400.95459 67003.494 63000 247.74492 -13310.78 0 -13182.718 -1300.2593 67134.17 Loop time of 9.09874 on 1 procs for 1000 steps with 4000 atoms Performance: 9.496 ns/day, 2.527 hours/ns, 109.905 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9181 | 8.9181 | 8.9181 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033756 | 0.033756 | 0.033756 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12881 | 0.12881 | 0.12881 | 0.0 | 1.42 Other | | 0.0181 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341058 ave 341058 max 341058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341058 Ave neighs/atom = 85.2645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886737785647, Press = -0.24361519628844 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 247.74492 -13310.78 0 -13182.718 -1300.2593 67134.17 64000 249.7902 -13307.289 0 -13178.169 1421.8728 66928.556 Loop time of 9.18547 on 1 procs for 1000 steps with 4000 atoms Performance: 9.406 ns/day, 2.552 hours/ns, 108.868 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0041 | 9.0041 | 9.0041 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034002 | 0.034002 | 0.034002 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12971 | 0.12971 | 0.12971 | 0.0 | 1.41 Other | | 0.01767 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340934 ave 340934 max 340934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340934 Ave neighs/atom = 85.2335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880010527957, Press = 0.589726813883854 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 249.7902 -13307.289 0 -13178.169 1421.8728 66928.556 65000 256.12442 -13310.84 0 -13178.446 -622.40625 67086.284 Loop time of 9.23091 on 1 procs for 1000 steps with 4000 atoms Performance: 9.360 ns/day, 2.564 hours/ns, 108.332 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0492 | 9.0492 | 9.0492 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12945 | 0.12945 | 0.12945 | 0.0 | 1.40 Other | | 0.01787 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341011 ave 341011 max 341011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341011 Ave neighs/atom = 85.2528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875042761161, Press = 0.306906406805361 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 256.12442 -13310.84 0 -13178.446 -622.40625 67086.284 66000 251.23635 -13309.991 0 -13180.124 342.83197 67007.77 Loop time of 9.2225 on 1 procs for 1000 steps with 4000 atoms Performance: 9.368 ns/day, 2.562 hours/ns, 108.431 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0403 | 9.0403 | 9.0403 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034309 | 0.034309 | 0.034309 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12997 | 0.12997 | 0.12997 | 0.0 | 1.41 Other | | 0.01788 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340952 ave 340952 max 340952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340952 Ave neighs/atom = 85.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905141635468, Press = 0.177366291493132 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 251.23635 -13309.991 0 -13180.124 342.83197 67007.77 67000 258.38941 -13311.12 0 -13177.556 -186.9659 67048.457 Loop time of 9.25306 on 1 procs for 1000 steps with 4000 atoms Performance: 9.337 ns/day, 2.570 hours/ns, 108.072 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0687 | 9.0687 | 9.0687 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 1.42 Other | | 0.01821 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8117 ave 8117 max 8117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341037 ave 341037 max 341037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341037 Ave neighs/atom = 85.2592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899073237893, Press = 0.644212696186692 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 258.38941 -13311.12 0 -13177.556 -186.9659 67048.457 68000 252.6815 -13312.944 0 -13182.33 -229.28551 67031.818 Loop time of 9.26166 on 1 procs for 1000 steps with 4000 atoms Performance: 9.329 ns/day, 2.573 hours/ns, 107.972 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0778 | 9.0778 | 9.0778 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034825 | 0.034825 | 0.034825 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13103 | 0.13103 | 0.13103 | 0.0 | 1.41 Other | | 0.018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340828 ave 340828 max 340828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340828 Ave neighs/atom = 85.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875860045297, Press = -0.285125486919362 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 252.6815 -13312.944 0 -13182.33 -229.28551 67031.818 69000 252.15238 -13308.401 0 -13178.061 669.48406 66981.945 Loop time of 9.30275 on 1 procs for 1000 steps with 4000 atoms Performance: 9.288 ns/day, 2.584 hours/ns, 107.495 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 | 9.1183 | 9.1183 | 9.1183 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034772 | 0.034772 | 0.034772 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13181 | 0.13181 | 0.13181 | 0.0 | 1.42 Other | | 0.0179 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340981 ave 340981 max 340981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340981 Ave neighs/atom = 85.2452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87108159787, Press = 0.996719714100355 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 252.15238 -13308.401 0 -13178.061 669.48406 66981.945 70000 253.72082 -13311.539 0 -13180.388 -440.05217 67057.834 Loop time of 9.33913 on 1 procs for 1000 steps with 4000 atoms Performance: 9.251 ns/day, 2.594 hours/ns, 107.076 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 | 9.1531 | 9.1531 | 9.1531 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035163 | 0.035163 | 0.035163 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13267 | 0.13267 | 0.13267 | 0.0 | 1.42 Other | | 0.01821 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340987 ave 340987 max 340987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340987 Ave neighs/atom = 85.2468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852913816873, Press = 0.145852611495075 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 253.72082 -13311.539 0 -13180.388 -440.05217 67057.834 71000 254.87638 -13307.042 0 -13175.294 354.77657 67015.503 Loop time of 9.20282 on 1 procs for 1000 steps with 4000 atoms Performance: 9.388 ns/day, 2.556 hours/ns, 108.662 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 | 9.0219 | 9.0219 | 9.0219 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1287 | 0.1287 | 0.1287 | 0.0 | 1.40 Other | | 0.01797 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8120 ave 8120 max 8120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340984 ave 340984 max 340984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340984 Ave neighs/atom = 85.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861769571144, Press = 0.398273964466865 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 254.87638 -13307.042 0 -13175.294 354.77657 67015.503 72000 250.94416 -13310.829 0 -13181.113 -421.45559 67053.606 Loop time of 9.23533 on 1 procs for 1000 steps with 4000 atoms Performance: 9.355 ns/day, 2.565 hours/ns, 108.280 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 | 9.0516 | 9.0516 | 9.0516 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034419 | 0.034419 | 0.034419 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13087 | 0.13087 | 0.13087 | 0.0 | 1.42 Other | | 0.0184 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341000 ave 341000 max 341000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341000 Ave neighs/atom = 85.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873389636801, Press = 0.351023961480549 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 250.94416 -13310.829 0 -13181.113 -421.45559 67053.606 73000 255.33689 -13309.432 0 -13177.445 270.13346 67008.548 Loop time of 9.18253 on 1 procs for 1000 steps with 4000 atoms Performance: 9.409 ns/day, 2.551 hours/ns, 108.902 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 | 9.0005 | 9.0005 | 9.0005 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034135 | 0.034135 | 0.034135 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12985 | 0.12985 | 0.12985 | 0.0 | 1.41 Other | | 0.01797 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340983 ave 340983 max 340983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340983 Ave neighs/atom = 85.2458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888856112119, Press = -0.00246726090048322 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 255.33689 -13309.432 0 -13177.445 270.13346 67008.548 74000 249.22985 -13312.075 0 -13183.245 -241.92837 67038.465 Loop time of 9.20069 on 1 procs for 1000 steps with 4000 atoms Performance: 9.391 ns/day, 2.556 hours/ns, 108.687 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 | 9.0186 | 9.0186 | 9.0186 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 1.41 Other | | 0.01807 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341011 ave 341011 max 341011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341011 Ave neighs/atom = 85.2528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882667114738, Press = 0.760458941347908 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 249.22985 -13312.075 0 -13183.245 -241.92837 67038.465 75000 250.77052 -13309.961 0 -13180.335 -33.129361 67038.891 Loop time of 9.19488 on 1 procs for 1000 steps with 4000 atoms Performance: 9.397 ns/day, 2.554 hours/ns, 108.756 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 | 9.0115 | 9.0115 | 9.0115 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 1.42 Other | | 0.01832 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340902 ave 340902 max 340902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340902 Ave neighs/atom = 85.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879300712061, Press = -0.168932451228429 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 250.77052 -13309.961 0 -13180.335 -33.129361 67038.891 76000 253.54944 -13308.758 0 -13177.695 260.04808 67021.56 Loop time of 9.15653 on 1 procs for 1000 steps with 4000 atoms Performance: 9.436 ns/day, 2.543 hours/ns, 109.212 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 | 8.9756 | 8.9756 | 8.9756 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034059 | 0.034059 | 0.034059 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 1.41 Other | | 0.01806 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341009 ave 341009 max 341009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341009 Ave neighs/atom = 85.2523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878701035056, Press = 0.586344613364012 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 253.54944 -13308.758 0 -13177.695 260.04808 67021.56 77000 249.10468 -13308.446 0 -13179.681 -134.86223 67050.122 Loop time of 9.20126 on 1 procs for 1000 steps with 4000 atoms Performance: 9.390 ns/day, 2.556 hours/ns, 108.681 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 | 9.0183 | 9.0183 | 9.0183 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034272 | 0.034272 | 0.034272 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13055 | 0.13055 | 0.13055 | 0.0 | 1.42 Other | | 0.01815 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8109 ave 8109 max 8109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340997 ave 340997 max 340997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340997 Ave neighs/atom = 85.2493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905230259056, Press = 0.0811206935480353 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 249.10468 -13308.446 0 -13179.681 -134.86223 67050.122 78000 259.94488 -13311.069 0 -13176.701 -58.491668 67037.588 Loop time of 9.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 9.385 ns/day, 2.557 hours/ns, 108.627 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 | 9.0234 | 9.0234 | 9.0234 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 1.41 Other | | 0.01818 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341036 ave 341036 max 341036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341036 Ave neighs/atom = 85.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907709339764, Press = 0.358137816500939 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 259.94488 -13311.069 0 -13176.701 -58.491668 67037.588 79000 251.27167 -13311.57 0 -13181.685 -240.05282 67051.17 Loop time of 9.24589 on 1 procs for 1000 steps with 4000 atoms Performance: 9.345 ns/day, 2.568 hours/ns, 108.156 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 | 9.0637 | 9.0637 | 9.0637 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12971 | 0.12971 | 0.12971 | 0.0 | 1.40 Other | | 0.0183 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8123 ave 8123 max 8123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340902 ave 340902 max 340902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340902 Ave neighs/atom = 85.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902679516072, Press = 0.255137808520711 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 251.27167 -13311.57 0 -13181.685 -240.05282 67051.17 80000 255.73125 -13310.767 0 -13178.577 412.39877 67000.83 Loop time of 9.23804 on 1 procs for 1000 steps with 4000 atoms Performance: 9.353 ns/day, 2.566 hours/ns, 108.248 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0548 | 9.0548 | 9.0548 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034198 | 0.034198 | 0.034198 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13057 | 0.13057 | 0.13057 | 0.0 | 1.41 Other | | 0.01847 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341075 ave 341075 max 341075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341075 Ave neighs/atom = 85.2687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900660241886, Press = 0.246722656320695 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 255.73125 -13310.767 0 -13178.577 412.39877 67000.83 81000 254.27936 -13307.941 0 -13176.501 -1038.7085 67128.515 Loop time of 9.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 9.304 ns/day, 2.580 hours/ns, 107.680 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 | 9.1019 | 9.1019 | 9.1019 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13173 | 0.13173 | 0.13173 | 0.0 | 1.42 Other | | 0.01841 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341085 ave 341085 max 341085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341085 Ave neighs/atom = 85.2712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886152047114, Press = 0.278624926364815 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 254.27936 -13307.941 0 -13176.501 -1038.7085 67128.515 82000 252.99525 -13312.361 0 -13181.585 1185.1654 66925.306 Loop time of 9.29219 on 1 procs for 1000 steps with 4000 atoms Performance: 9.298 ns/day, 2.581 hours/ns, 107.617 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 | 9.1082 | 9.1082 | 9.1082 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034134 | 0.034134 | 0.034134 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 1.42 Other | | 0.01801 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8011 ave 8011 max 8011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340640 ave 340640 max 340640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340640 Ave neighs/atom = 85.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892452097868, Press = -0.0544909668201421 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 252.99525 -13312.361 0 -13181.585 1185.1654 66925.306 83000 259.19067 -13308.579 0 -13174.6 -534.14333 67085.267 Loop time of 9.25217 on 1 procs for 1000 steps with 4000 atoms Performance: 9.338 ns/day, 2.570 hours/ns, 108.083 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 | 9.0683 | 9.0683 | 9.0683 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034326 | 0.034326 | 0.034326 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13131 | 0.13131 | 0.13131 | 0.0 | 1.42 Other | | 0.01821 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341073 ave 341073 max 341073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341073 Ave neighs/atom = 85.2682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901963264054, Press = 0.631050826839093 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 259.19067 -13308.579 0 -13174.6 -534.14333 67085.267 84000 251.57945 -13309.114 0 -13179.069 57.209271 67031.931 Loop time of 9.19999 on 1 procs for 1000 steps with 4000 atoms Performance: 9.391 ns/day, 2.556 hours/ns, 108.696 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 | 9.0183 | 9.0183 | 9.0183 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034157 | 0.034157 | 0.034157 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 1.40 Other | | 0.01825 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340778 ave 340778 max 340778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340778 Ave neighs/atom = 85.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92036697785, Press = 0.0169483706314068 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 251.57945 -13309.114 0 -13179.069 57.209271 67031.931 85000 251.73902 -13309.28 0 -13179.154 273.87158 67013.7 Loop time of 9.18828 on 1 procs for 1000 steps with 4000 atoms Performance: 9.403 ns/day, 2.552 hours/ns, 108.834 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0046 | 9.0046 | 9.0046 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.38 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 1.42 Other | | 0.01857 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340919 ave 340919 max 340919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340919 Ave neighs/atom = 85.2297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92600893044, Press = 0.417182376144941 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 251.73902 -13309.28 0 -13179.154 273.87158 67013.7 86000 252.73608 -13311.348 0 -13180.706 -263.09708 67051.595 Loop time of 9.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 9.403 ns/day, 2.552 hours/ns, 108.831 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 | 9.0064 | 9.0064 | 9.0064 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 1.41 Other | | 0.0182 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8092 ave 8092 max 8092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340952 ave 340952 max 340952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340952 Ave neighs/atom = 85.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924239397552, Press = 0.173620201848848 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 252.73608 -13311.348 0 -13180.706 -263.09708 67051.595 87000 254.2493 -13308.96 0 -13177.535 449.54409 66995.788 Loop time of 9.16461 on 1 procs for 1000 steps with 4000 atoms Performance: 9.428 ns/day, 2.546 hours/ns, 109.115 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 | 8.9817 | 8.9817 | 8.9817 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034219 | 0.034219 | 0.034219 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13058 | 0.13058 | 0.13058 | 0.0 | 1.42 Other | | 0.01807 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340890 ave 340890 max 340890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340890 Ave neighs/atom = 85.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91804951441, Press = 0.337639243043859 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 254.2493 -13308.96 0 -13177.535 449.54409 66995.788 88000 256.18883 -13308.854 0 -13176.427 -659.84962 67096.367 Loop time of 9.15722 on 1 procs for 1000 steps with 4000 atoms Performance: 9.435 ns/day, 2.544 hours/ns, 109.203 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 | 8.9768 | 8.9768 | 8.9768 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034002 | 0.034002 | 0.034002 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 1.40 Other | | 0.01781 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8128 ave 8128 max 8128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341072 ave 341072 max 341072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341072 Ave neighs/atom = 85.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912777904668, Press = 0.260815742927114 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 256.18883 -13308.854 0 -13176.427 -659.84962 67096.367 89000 257.90289 -13312.725 0 -13179.412 754.75176 66958.378 Loop time of 9.17031 on 1 procs for 1000 steps with 4000 atoms Performance: 9.422 ns/day, 2.547 hours/ns, 109.048 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 | 8.9892 | 8.9892 | 8.9892 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034325 | 0.034325 | 0.034325 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 1.40 Other | | 0.01798 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8079 ave 8079 max 8079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340789 ave 340789 max 340789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340789 Ave neighs/atom = 85.1972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934174861002, Press = 0.108217542257867 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 257.90289 -13312.725 0 -13179.412 754.75176 66958.378 90000 256.9166 -13307.373 0 -13174.57 -1204.1229 67145.013 Loop time of 9.32176 on 1 procs for 1000 steps with 4000 atoms Performance: 9.269 ns/day, 2.589 hours/ns, 107.276 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 | 9.1374 | 9.1374 | 9.1374 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03494 | 0.03494 | 0.03494 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13142 | 0.13142 | 0.13142 | 0.0 | 1.41 Other | | 0.018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341001 ave 341001 max 341001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341001 Ave neighs/atom = 85.2502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952114582636, Press = 0.574706867430367 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 256.9166 -13307.373 0 -13174.57 -1204.1229 67145.013 91000 252.45308 -13311.93 0 -13181.434 164.8038 67014.069 Loop time of 9.30111 on 1 procs for 1000 steps with 4000 atoms Performance: 9.289 ns/day, 2.584 hours/ns, 107.514 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 | 9.1153 | 9.1153 | 9.1153 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034899 | 0.034899 | 0.034899 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 1.43 Other | | 0.01809 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8085 ave 8085 max 8085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340864 ave 340864 max 340864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340864 Ave neighs/atom = 85.216 Neighbor list builds = 0 Dangerous builds = 0 67033.4162902383 ALL DONE Total wall time: 0:15:41