LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.11476 ghost atom cutoff = 6.11476 binsize = 3.05738, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -17820 0 -17733.917 2899.5403 31710.528 1000 328.22098 -17735.681 0 -17650.871 392.86819 31726.543 Loop time of 2.51286 on 1 procs for 1000 steps with 2000 atoms Performance: 34.383 ns/day, 0.698 hours/ns, 397.954 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3962 | 2.3962 | 2.3962 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.09852 | 0.09852 | 0.09852 | 0.0 | 3.92 Other | | 0.007142 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69778 ave 69778 max 69778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69778 Ave neighs/atom = 34.889 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) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 328.22098 -17735.681 0 -17650.871 392.86819 31726.543 2000 315.40246 -17728.865 0 -17647.368 -1777.6737 31735.625 Loop time of 2.66415 on 1 procs for 1000 steps with 2000 atoms Performance: 32.431 ns/day, 0.740 hours/ns, 375.354 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5512 | 2.5512 | 2.5512 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.86 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.068159 | 0.068159 | 0.068159 | 0.0 | 2.56 Other | | 0.02201 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70241 ave 70241 max 70241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70241 Ave neighs/atom = 35.1205 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) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 315.40246 -17728.865 0 -17647.368 -1777.6737 31735.625 3000 323.40542 -17735.971 0 -17652.406 48.928766 31719.576 Loop time of 2.68751 on 1 procs for 1000 steps with 2000 atoms Performance: 32.149 ns/day, 0.747 hours/ns, 372.092 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5073 | 2.5073 | 2.5073 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 0.40 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14624 | 0.14624 | 0.14624 | 0.0 | 5.44 Other | | 0.02318 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70260 ave 70260 max 70260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70260 Ave neighs/atom = 35.13 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) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 323.40542 -17735.971 0 -17652.406 48.928766 31719.576 4000 343.71122 -17735.426 0 -17646.614 733.22251 31724.507 Loop time of 2.76891 on 1 procs for 1000 steps with 2000 atoms Performance: 31.204 ns/day, 0.769 hours/ns, 361.153 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6035 | 2.6035 | 2.6035 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 1.15 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12637 | 0.12637 | 0.12637 | 0.0 | 4.56 Other | | 0.007085 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70241 ave 70241 max 70241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70241 Ave neighs/atom = 35.1205 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) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 343.71122 -17735.426 0 -17646.614 733.22251 31724.507 5000 337.672 -17738.203 0 -17650.951 1368.0235 31716.433 Loop time of 2.91314 on 1 procs for 1000 steps with 2000 atoms Performance: 29.659 ns/day, 0.809 hours/ns, 343.272 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7995 | 2.7995 | 2.7995 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01156 | 0.01156 | 0.01156 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094628 | 0.094628 | 0.094628 | 0.0 | 3.25 Other | | 0.007424 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70248 ave 70248 max 70248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70248 Ave neighs/atom = 35.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 326.861241716743, Press = -129.25018369689 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 337.672 -17738.203 0 -17650.951 1368.0235 31716.433 6000 340.78963 -17737.247 0 -17649.19 -926.14791 31734.711 Loop time of 2.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 31.197 ns/day, 0.769 hours/ns, 361.076 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6179 | 2.6179 | 2.6179 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 0.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12452 | 0.12452 | 0.12452 | 0.0 | 4.50 Other | | 0.007118 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70281 ave 70281 max 70281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70281 Ave neighs/atom = 35.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850658927326, Press = 28.3943896984653 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 340.78963 -17737.247 0 -17649.19 -926.14791 31734.711 7000 328.12772 -17732.409 0 -17647.623 1765.4843 31705.449 Loop time of 2.89663 on 1 procs for 1000 steps with 2000 atoms Performance: 29.828 ns/day, 0.805 hours/ns, 345.229 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7419 | 2.7419 | 2.7419 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 1.24 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.095403 | 0.095403 | 0.095403 | 0.0 | 3.29 Other | | 0.02354 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70256 ave 70256 max 70256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70256 Ave neighs/atom = 35.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936563074382, Press = 0.884703881242398 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 328.12772 -17732.409 0 -17647.623 1765.4843 31705.449 8000 334.86065 -17739.457 0 -17652.932 883.47367 31716.496 Loop time of 2.99042 on 1 procs for 1000 steps with 2000 atoms Performance: 28.892 ns/day, 0.831 hours/ns, 334.401 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8605 | 2.8605 | 2.8605 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011652 | 0.011652 | 0.011652 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11029 | 0.11029 | 0.11029 | 0.0 | 3.69 Other | | 0.007981 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70258 ave 70258 max 70258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70258 Ave neighs/atom = 35.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.598922812308, Press = 7.28040191526982 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 334.86065 -17739.457 0 -17652.932 883.47367 31716.496 9000 334.72366 -17735.802 0 -17649.312 -1719.6094 31742.914 Loop time of 2.75967 on 1 procs for 1000 steps with 2000 atoms Performance: 31.308 ns/day, 0.767 hours/ns, 362.363 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6258 | 2.6258 | 2.6258 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 0.99 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.098848 | 0.098848 | 0.098848 | 0.0 | 3.58 Other | | 0.00764 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70209 ave 70209 max 70209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70209 Ave neighs/atom = 35.1045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.284521275917, Press = 8.26364821367027 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 334.72366 -17735.802 0 -17649.312 -1719.6094 31742.914 10000 327.25368 -17735.511 0 -17650.951 -1077.5071 31742.813 Loop time of 2.78593 on 1 procs for 1000 steps with 2000 atoms Performance: 31.013 ns/day, 0.774 hours/ns, 358.946 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6683 | 2.6683 | 2.6683 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.39 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.099413 | 0.099413 | 0.099413 | 0.0 | 3.57 Other | | 0.007273 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70281 ave 70281 max 70281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70281 Ave neighs/atom = 35.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52508578224, Press = -1.02839394953006 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 327.25368 -17735.511 0 -17650.951 -1077.5071 31742.813 11000 340.66219 -17734.441 0 -17646.417 -556.2701 31733.565 Loop time of 2.28352 on 1 procs for 1000 steps with 2000 atoms Performance: 37.836 ns/day, 0.634 hours/ns, 437.920 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1753 | 2.1753 | 2.1753 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 0.49 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080667 | 0.080667 | 0.080667 | 0.0 | 3.53 Other | | 0.01634 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70250 ave 70250 max 70250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70250 Ave neighs/atom = 35.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736848473232, Press = 6.72663590633083 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 340.66219 -17734.441 0 -17646.417 -556.2701 31733.565 12000 333.1709 -17733.85 0 -17647.762 2482.7397 31708.188 Loop time of 2.77844 on 1 procs for 1000 steps with 2000 atoms Performance: 31.097 ns/day, 0.772 hours/ns, 359.914 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6147 | 2.6147 | 2.6147 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13203 | 0.13203 | 0.13203 | 0.0 | 4.75 Other | | 0.02056 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70264 ave 70264 max 70264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70264 Ave neighs/atom = 35.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638342337292, Press = 7.5836974119721 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.1709 -17733.85 0 -17647.762 2482.7397 31708.188 13000 330.77701 -17734.009 0 -17648.539 -130.44815 31727.181 Loop time of 2.91799 on 1 procs for 1000 steps with 2000 atoms Performance: 29.609 ns/day, 0.811 hours/ns, 342.702 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7769 | 2.7769 | 2.7769 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 4.21 Other | | 0.007223 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70235 ave 70235 max 70235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70235 Ave neighs/atom = 35.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.387602631106, Press = 0.849157931628952 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 330.77701 -17734.009 0 -17648.539 -130.44815 31727.181 14000 329.26616 -17735.595 0 -17650.515 737.76158 31713.271 Loop time of 2.65302 on 1 procs for 1000 steps with 2000 atoms Performance: 32.567 ns/day, 0.737 hours/ns, 376.929 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5496 | 2.5496 | 2.5496 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011539 | 0.011539 | 0.011539 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.084391 | 0.084391 | 0.084391 | 0.0 | 3.18 Other | | 0.007448 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70259 ave 70259 max 70259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70259 Ave neighs/atom = 35.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.476654138017, Press = 4.01948308751124 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 329.26616 -17735.595 0 -17650.515 737.76158 31713.271 15000 336.83793 -17733.218 0 -17646.182 1259.1303 31713.5 Loop time of 2.3607 on 1 procs for 1000 steps with 2000 atoms Performance: 36.599 ns/day, 0.656 hours/ns, 423.603 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.267 | 2.267 | 2.267 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 0.48 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.074764 | 0.074764 | 0.074764 | 0.0 | 3.17 Other | | 0.007535 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70277 ave 70277 max 70277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70277 Ave neighs/atom = 35.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.573830847435, Press = 5.76255634776236 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 336.83793 -17733.218 0 -17646.182 1259.1303 31713.5 16000 329.44579 -17736.625 0 -17651.499 2543.5203 31702.514 Loop time of 2.71684 on 1 procs for 1000 steps with 2000 atoms Performance: 31.802 ns/day, 0.755 hours/ns, 368.074 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5965 | 2.5965 | 2.5965 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10128 | 0.10128 | 0.10128 | 0.0 | 3.73 Other | | 0.007571 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70238 ave 70238 max 70238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70238 Ave neighs/atom = 35.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806963770293, Press = 4.67420265649572 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 329.44579 -17736.625 0 -17651.499 2543.5203 31702.514 17000 328.62617 -17735.181 0 -17650.267 -2130.8706 31742.835 Loop time of 2.90667 on 1 procs for 1000 steps with 2000 atoms Performance: 29.725 ns/day, 0.807/day, 0.758 hours/ns, 366.225 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5932 | 2.5932 | 2.5932 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 3.94 Other | | 0.01914 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70260 ave 70260 max 70260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70260 Ave neighs/atom = 35.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.692371589283, Press = -2.18752309837896 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 253.28132 -17754.663 0 -17689.218 -1623.1598 31733.298 18000 259.54245 -17757.37 0 -17690.307 -335.69458 31727.914 Loop time of 2.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 31.461 ns/day, 0.763 hours/ns, 364.127 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5606 | 2.5606 | 2.5606 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030996 | 0.030996 | 0.030996 | 0.0 | 1.13 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 4.67 Other | | 0.02649 | | | 0.96 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70260 ave 70260 max 70260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70260 Ave neighs/atom = 35.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.609975874825, Press = -7.16015230128311 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 259.54245 -17757.37 0 -17690.307 -335.69458 31727.914 19000 244.72022 -17753.841 0 -17690.608 -2486.0719 31746.356 Loop time of 2.74019 on 1 procs for 1000 steps with 2000 atoms Performance: 31.531 ns/day, 0.761 hours/ns, 364.938 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6033 | 2.6033 | 2.6033 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 1.10 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.099846 | 0.099846 | 0.099846 | 0.0 | 3.64 Other | | 0.006832 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70254 ave 70254 max 70254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70254 Ave neighs/atom = 35.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.765180633376, Press = -5.33008721150012 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 244.72022 -17753.841 0 -17690.608 -2486.0719 31746.356 20000 257.13513 -17754.746 0 -17688.304 2680.3069 31696.513 Loop time of 2.72938 on 1 procs for 1000 steps with 2000 atoms Performance: 31.656 ns/day, 0.758 hours/ns, 366.383 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6276 | 2.6276 | 2.6276 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010386 | 0.010386 | 0.010386 | 0.0 | 0.38 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.084494 | 0.084494 | 0.084494 | 0.0 | 3.10 Other | | 0.006874 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70260 ave 70260 max 70260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70260 Ave neighs/atom = 35.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.789347613443, Press = -1.18416417626618 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 257.13513 -17754.746 0 -17688.304 2680.3069 31696.513 21000 248.1189 -17754.834 0 -17690.723 474.03564 31719.41 Loop time of 2.73819 on 1 procs for 1000 steps with 2000 atoms Performance: 31.554 ns/day, 0.761 hours/ns, 365.205 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5893 | 2.5893 | 2.5893 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010512 | 0.010512 | 0.010512 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 4.80 Other | | 0.006852 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70281 ave 70281 max 70281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70281 Ave neighs/atom = 35.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.750209267386, Press = -2.1051163385712 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 248.1189 -17754.834 0 -17690.723 474.03564 31719.41 22000 247.8319 -17752.378 0 -17688.341 1704.7425 31704.507 Loop time of 2.7636 on 1 procs for 1000 steps with 2000 atoms Performance: 31.264 ns/day, 0.768 hours/ns, 361.847 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6202 | 2.6202 | 2.6202 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026359 | 0.026359 | 0.026359 | 0.0 | 0.95 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.097309 | 0.097309 | 0.097309 | 0.0 | 3.52 Other | | 0.01976 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70225 ave 70225 max 70225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70225 Ave neighs/atom = 35.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.819151363775, Press = -4.10879104898597 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 247.8319 -17752.378 0 -17688.341 1704.7425 31704.507 23000 251.85493 -17756.012 0 -17690.935 40.638093 31722.606 Loop time of 2.78372 on 1 procs for 1000 steps with 2000 atoms Performance: 31.038 ns/day, 0.773 hours/ns, 359.231 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6779 | 2.6779 | 2.6779 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 0.94 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.072437 | 0.072437 | 0.072437 | 0.0 | 2.60 Other | | 0.00702 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70250 ave 70250 max 70250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70250 Ave neighs/atom = 35.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.798884253971, Press = -2.74294101651055 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.85493 -17756.012 0 -17690.935 40.638093 31722.606 24000 260.31198 -17754.498 0 -17687.236 -1348.0465 31737.084 Loop time of 2.50812 on 1 procs for 1000 steps with 2000 atoms Performance: 34.448 ns/day, 0.697 hours/ns, 398.705 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3569 | 2.3569 | 2.3569 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 0.61 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.11622 | 0.11622 | 0.11622 | 0.0 | 4.63 Other | | 0.01961 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70299 ave 70299 max 70299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70299 Ave neighs/atom = 35.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.929063098451, Press = -0.965029410033216 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 260.31198 -17754.498 0 -17687.236 -1348.0465 31737.084 25000 252.98817 -17756.24 0 -17690.87 968.00345 31716.633 Loop time of 2.53814 on 1 procs for 1000 steps with 2000 atoms Performance: 34.041 ns/day, 0.705 hours/ns, 393.990 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4446 | 2.4446 | 2.4446 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.075 | 0.075 | 0.075 | 0.0 | 2.95 Other | | 0.007294 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70256 ave 70256 max 70256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70256 Ave neighs/atom = 35.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.987101695022, Press = -1.93505161616045 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.98817 -17756.24 0 -17690.87 968.00345 31716.633 26000 254.15055 -17754.423 0 -17688.753 1780.2733 31705.736 Loop time of 2.90869 on 1 procs for 1000 steps with 2000 atoms Performance: 29.704 ns/day, 0.808 hours/ns, 343.797 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.755 | 2.755 | 2.755 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011641 | 0.011641 | 0.011641 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11966 | 0.11966 | 0.11966 | 0.0 | 4.11 Other | | 0.02241 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70274 ave 70274 max 70274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70274 Ave neighs/atom = 35.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.031575324765, Press = -3.50899435028802 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.15055 -17754.423 0 -17688.753 1780.2733 31705.736 27000 250.01489 -17756.797 0 -17692.195 -297.08563 31724.263 Loop time of 2.05609 on 1 procs for 1000 steps with 2000 atoms Performance: 42.021 ns/day, 0.571 hours/ns, 486.359 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9499 | 1.9499 | 1.9499 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 1.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071878 | 0.071878 | 0.071878 | 0.0 | 3.50 Other | | 0.007693 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70242 ave 70242 max 70242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70242 Ave neighs/atom = 35.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.013389936891, Press = -5.73560348216616 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.01489 -17756.797 0 -17692.195 -297.08563 31724.263 28000 256.67751 -17754.875 0 -17688.552 -2089.7147 31742.07 Loop time of 1.70676 on 1 procs for 1000 steps with 2000 atoms Performance: 50.622 ns/day, 0.474 hours/ns, 585.904 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 0.62 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.06339 | 0.06339 | 0.06339 | 0.0 | 3.71 Other | | 0.02879 | | | 1.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70241 ave 70241 max 70241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70241 Ave neighs/atom = 35.1205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.016206157796, Press = -1.56821270295485 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 256.67751 -17754.875 0 -17688.552 -2089.7147 31742.07 29000 252.55344 -17756.5 0 -17691.242 -141.99127 31718.666 Loop time of 1.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 50.797 ns/day, 0.472 hours/ns, 587.923 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6164 | 1.6164 | 1.6164 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 0.62 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066931 | 0.066931 | 0.066931 | 0.0 | 3.94 Other | | 0.006979 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70248 ave 70248 max 70248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70248 Ave neighs/atom = 35.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.059942034556, Press = -2.83070911382256 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 252.55344 -17756.5 0 -17691.242 -141.99127 31718.666 30000 248.35546 -17753.421 0 -17689.248 -1962.7463 31739.456 Loop time of 1.79626 on 1 procs for 1000 steps with 2000 atoms Performance: 48.100 ns/day, 0.499 hours/ns, 556.712 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 0.62 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.072075 | 0.072075 | 0.072075 | 0.0 | 4.01 Other | | 0.01526 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 35.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.059958024714, Press = -1.80814576358376 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 248.35546 -17753.421 0 -17689.248 -1962.7463 31739.456 31000 243.81421 -17755.157 0 -17692.157 854.50128 31710.925 Loop time of 1.80049 on 1 procs for 1000 steps with 2000 atoms Performance: 47.987 ns/day, 0.500 hours/ns, 555.404 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6915 | 1.6915 | 1.6915 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 0.64 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.090221 | 0.090221 | 0.090221 | 0.0 | 5.01 Other | | 0.007322 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70283 ave 70283 max 70283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70283 Ave neighs/atom = 35.1415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.018434286736, Press = -0.76022135671668 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 243.81421 -17755.157 0 -17692.157 854.50128 31710.925 32000 256.44529 -17756.964 0 -17690.701 4245.5399 31683.317 Loop time of 2.11033 on 1 procs for 1000 steps with 2000 atoms Performance: 40.941 ns/day, 0.586 hours/ns, 473.859 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0184 | 2.0184 | 2.0184 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 0.75 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.068765 | 0.068765 | 0.068765 | 0.0 | 3.26 Other | | 0.007323 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70256 ave 70256 max 70256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70256 Ave neighs/atom = 35.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.948259788358, Press = -2.95711689875994 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 256.44529 -17756.964 0 -17690.701 4245.5399 31683.317 33000 259.19675 -17754.501 0 -17687.527 560.22332 31721.322 Loop time of 1.81833 on 1 procs for 1000 steps with 2000 atoms Performance: 47.516 ns/day, 0.505 hours/ns, 549.956 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6906 | 1.6906 | 1.6906 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 0.60 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10981 | 0.10981 | 0.10981 | 0.0 | 6.04 Other | | 0.006975 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.888267969905, Press = -2.9186075832309 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 259.19675 -17754.501 0 -17687.527 560.22332 31721.322 34000 250.83815 -17756.393 0 -17691.579 -353.63524 31726.502 Loop time of 2.64359 on 1 procs for 1000 steps with 2000 atoms Performance: 32.683 ns/day, 0.734 hours/ns, 378.273 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4723 | 2.4723 | 2.4723 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.96 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13803 | 0.13803 | 0.13803 | 0.0 | 5.22 Other | | 0.0078 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70247 ave 70247 max 70247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70247 Ave neighs/atom = 35.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.962208940947, Press = -1.39519370869116 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 250.83815 -17756.393 0 -17691.579 -353.63524 31726.502 35000 260.09416 -17755.224 0 -17688.018 -1620.9761 31740.477 Loop time of 1.80123 on 1 procs for 1000 steps with 2000 atoms Performance: 47.967 ns/day, 0.500 hours/ns, 555.177 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7144 | 1.7144 | 1.7144 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066799 | 0.066799 | 0.066799 | 0.0 | 3.71 Other | | 0.00783 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70278 ave 70278 max 70278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70278 Ave neighs/atom = 35.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.949472865839, Press = -2.11061522055192 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 260.09416 -17755.224 0 -17688.018 -1620.9761 31740.477 36000 253.38062 -17757.148 0 -17691.676 -1782.5168 31742.243 Loop time of 1.93173 on 1 procs for 1000 steps with 2000 atoms Performance: 44.727 ns/day, 0.537 hours/ns, 517.670 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8443 | 1.8443 | 1.8443 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 0.64 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.067324 | 0.067324 | 0.067324 | 0.0 | 3.49 Other | | 0.007794 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70229 ave 70229 max 70229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70229 Ave neighs/atom = 35.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.967801300026, Press = -1.85535939717766 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.38062 -17757.148 0 -17691.676 -1782.5168 31742.243 37000 252.82957 -17754.354 0 -17689.025 702.40685 31714.449 Loop time of 2.01125 on 1 procs for 1000 steps with 2000 atoms Performance: 42.958 ns/day, 0.559 hours/ns, 497.203 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9049 | 1.9049 | 1.9049 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 0.62 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.085868 | 0.085868 | 0.085868 | 0.0 | 4.27 Other | | 0.007989 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70190 ave 70190 max 70190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70190 Ave neighs/atom = 35.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.96780983172, Press = -0.0192581462419681 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 252.82957 -17754.354 0 -17689.025 702.40685 31714.449 38000 253.64824 -17756.93 0 -17691.389 2944.3679 31696.202 Loop time of 2.00756 on 1 procs for 1000 steps with 2000 atoms Performance: 43.037 ns/day, 0.558 hours/ns, 498.116 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 | 1.8975 | 1.8975 | 1.8975 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 0.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.089281 | 0.089281 | 0.089281 | 0.0 | 4.45 Other | | 0.008188 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70299 ave 70299 max 70299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70299 Ave neighs/atom = 35.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.929390684732, Press = -0.229860980457071 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 253.64824 -17756.93 0 -17691.389 2944.3679 31696.202 39000 246.9325 -17753.673 0 -17689.868 -255.79985 31724.775 Loop time of 2.06672 on 1 procs for 1000 steps with 2000 atoms Performance: 41.805 ns/day, 0.574 hours/ns, 483.858 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023351 | 0.023351 | 0.023351 | 0.0 | 1.13 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10012 | 0.10012 | 0.10012 | 0.0 | 4.84 Other | | 0.00806 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70232 ave 70232 max 70232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70232 Ave neighs/atom = 35.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.907883075487, Press = -1.47346640601432 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 246.9325 -17753.673 0 -17689.868 -255.79985 31724.775 40000 252.43862 -17754.146 0 -17688.918 -660.46096 31727.116 Loop time of 1.97615 on 1 procs for 1000 steps with 2000 atoms Performance: 43.721 ns/day, 0.549 hours/ns, 506.034 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.879 | 1.879 | 1.879 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.072193 | 0.072193 | 0.072193 | 0.0 | 3.65 Other | | 0.008141 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70268 ave 70268 max 70268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70268 Ave neighs/atom = 35.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.857998090891, Press = -1.80197310746391 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 252.43862 -17754.146 0 -17688.918 -660.46096 31727.116 41000 246.99477 -17756.428 0 -17692.606 -3430.336 31757.669 Loop time of 2.62205 on 1 procs for 1000 steps with 2000 atoms Performance: 32.951 ns/day, 0.728 hours/ns, 381.381 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5085 | 2.5085 | 2.5085 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 1.06 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065284 | 0.065284 | 0.065284 | 0.0 | 2.49 Other | | 0.02054 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70242 ave 70242 max 70242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70242 Ave neighs/atom = 35.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.804548614096, Press = -1.41516838587221 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 246.99477 -17756.428 0 -17692.606 -3430.336 31757.669 42000 252.81679 -17755.193 0 -17689.867 2443.8976 31695.742 Loop time of 2.58925 on 1 procs for 1000 steps with 2000 atoms Performance: 33.369 ns/day, 0.719 hours/ns, 386.212 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4516 | 2.4516 | 2.4516 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 0.43 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.11903 | 0.11903 | 0.11903 | 0.0 | 4.60 Other | | 0.007333 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70281 ave 70281 max 70281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70281 Ave neighs/atom = 35.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.744543029591, Press = 0.130443006062851 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 252.81679 -17755.193 0 -17689.867 2443.8976 31695.742 43000 253.56206 -17759.472 0 -17693.954 124.40737 31721.517 Loop time of 1.56676 on 1 procs for 1000 steps with 2000 atoms Performance: 55.146 ns/day, 0.435 hours/ns, 638.262 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 0.74 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.062545 | 0.062545 | 0.062545 | 0.0 | 3.99 Other | | 0.007461 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70244 ave 70244 max 70244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70244 Ave neighs/atom = 35.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.685899208466, Press = -1.8956727935381 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.56206 -17759.472 0 -17693.954 124.40737 31721.517 44000 256.99302 -17755.737 0 -17689.332 1265.9492 31712.481 Loop time of 1.73401 on 1 procs for 1000 steps with 2000 atoms Performance: 49.827 ns/day, 0.482 hours/ns, 576.697 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6366 | 1.6366 | 1.6366 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010874 | 0.010874 | 0.010874 | 0.0 | 0.63 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.079338 | 0.079338 | 0.079338 | 0.0 | 4.58 Other | | 0.007191 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70252 ave 70252 max 70252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70252 Ave neighs/atom = 35.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.640040270413, Press = -1.85198715607892 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 256.99302 -17755.737 0 -17689.332 1265.9492 31712.481 45000 249.81346 -17757.873 0 -17693.323 -2170.4417 31744.247 Loop time of 1.67825 on 1 procs for 1000 steps with 2000 atoms Performance: 51.482 ns/day, 0.466 hours/ns, 595.859 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5929 | 1.5929 | 1.5929 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 1.26 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.057216 | 0.057216 | 0.057216 | 0.0 | 3.41 Other | | 0.007027 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70237 ave 70237 max 70237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70237 Ave neighs/atom = 35.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.614497179251, Press = -2.75792228656726 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 249.81346 -17757.873 0 -17693.323 -2170.4417 31744.247 46000 254.88183 -17753.863 0 -17688.004 -3768.5446 31759.771 Loop time of 1.42394 on 1 procs for 1000 steps with 2000 atoms Performance: 60.677 ns/day, 0.396 hours/ns, 702.276 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010286 | 0.010286 | 0.010286 | 0.0 | 0.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.056279 | 0.056279 | 0.056279 | 0.0 | 3.95 Other | | 0.006915 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70245 ave 70245 max 70245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70245 Ave neighs/atom = 35.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.561896711911, Press = -0.524532438081585 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.88183 -17753.863 0 -17688.004 -3768.5446 31759.771 47000 258.88782 -17757.26 0 -17690.365 1871.6491 31706.332 Loop time of 1.68754 on 1 procs for 1000 steps with 2000 atoms Performance: 51.199 ns/day, 0.469 hours/ns, 592.580 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6141 | 1.6141 | 1.6141 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010443 | 0.010443 | 0.010443 | 0.0 | 0.62 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.056003 | 0.056003 | 0.056003 | 0.0 | 3.32 Other | | 0.006943 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 35.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.579066186005, Press = -0.392409368186551 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 258.88782 -17757.26 0 -17690.365 1871.6491 31706.332 48000 251.96269 -17754.305 0 -17689.201 -232.57639 31728.624 Loop time of 1.36933 on 1 procs for 1000 steps with 2000 atoms Performance: 63.096 ns/day, 0.380 hours/ns, 730.282 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010424 | 0.010424 | 0.010424 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.054384 | 0.054384 | 0.054384 | 0.0 | 3.97 Other | | 0.006874 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70243 ave 70243 max 70243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70243 Ave neighs/atom = 35.1215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.625832904797, Press = -1.68663267421293 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 251.96269 -17754.305 0 -17689.201 -232.57639 31728.624 49000 249.96419 -17756.549 0 -17691.96 -2259.7671 31747.579 Loop time of 1.65082 on 1 procs for 1000 steps with 2000 atoms Performance: 52.337 ns/day, 0.459 hours/ns, 605.758 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.66 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059295 | 0.059295 | 0.059295 | 0.0 | 3.59 Other | | 0.007791 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70264 ave 70264 max 70264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70264 Ave neighs/atom = 35.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.663563951475, Press = -1.83807726818925 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 249.96419 -17756.549 0 -17691.96 -2259.7671 31747.579 50000 246.34063 -17756.795 0 -17693.143 -246.18241 31725.439 Loop time of 1.73539 on 1 procs for 1000 steps with 2000 atoms Performance: 49.787 ns/day, 0.482 hours/ns, 576.238 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6524 | 1.6524 | 1.6524 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.063759 | 0.063759 | 0.063759 | 0.0 | 3.67 Other | | 0.007554 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70254 ave 70254 max 70254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70254 Ave neighs/atom = 35.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.655678272823, Press = -0.383061600445036 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 246.34063 -17756.795 0 -17693.143 -246.18241 31725.439 51000 256.63986 -17755.99 0 -17689.677 1518.9474 31711.028 Loop time of 1.70697 on 1 procs for 1000 steps with 2000 atoms Performance: 50.616 ns/day, 0.474 hours/ns, 585.835 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6073 | 1.6073 | 1.6073 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 0.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079437 | 0.079437 | 0.079437 | 0.0 | 4.65 Other | | 0.007905 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70250 ave 70250 max 70250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70250 Ave neighs/atom = 35.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.59760207789, Press = -1.17572218717464 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 256.63986 -17755.99 0 -17689.677 1518.9474 31711.028 52000 254.67342 -17757.107 0 -17691.302 -2283.3498 31746.27 Loop time of 1.97377 on 1 procs for 1000 steps with 2000 atoms Performance: 43.774 ns/day, 0.548 hours/ns, 506.644 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8823 | 1.8823 | 1.8823 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 0.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.070595 | 0.070595 | 0.070595 | 0.0 | 3.58 Other | | 0.008072 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70278 ave 70278 max 70278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70278 Ave neighs/atom = 35.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.569444162018, Press = -0.7455007303232 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 254.67342 -17757.107 0 -17691.302 -2283.3498 31746.27 53000 249.71802 -17755.114 0 -17690.589 1045.3586 31711.387 Loop time of 1.69427 on 1 procs for 1000 steps with 2000 atoms Performance: 50.996 ns/day, 0.471 hours/ns, 590.226 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 0.75 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.081375 | 0.081375 | 0.081375 | 0.0 | 4.80 Other | | 0.008344 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70242 ave 70242 max 70242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70242 Ave neighs/atom = 35.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.603336291054, Press = -0.112926822686427 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 249.71802 -17755.114 0 -17690.589 1045.3586 31711.387 54000 256.75937 -17754.799 0 -17688.455 836.6652 31717.636 Loop time of 1.56008 on 1 procs for 1000 steps with 2000 atoms Performance: 55.382 ns/day, 0.433 hours/ns, 640.992 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 | 1.4752 | 1.4752 | 1.4752 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 0.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065147 | 0.065147 | 0.065147 | 0.0 | 4.18 Other | | 0.007695 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70248 ave 70248 max 70248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70248 Ave neighs/atom = 35.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.619387551431, Press = -0.557304968081123 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 256.75937 -17754.799 0 -17688.455 836.6652 31717.636 55000 247.6049 -17756.164 0 -17692.185 1977.9315 31703.425 Loop time of 1.49455 on 1 procs for 1000 steps with 2000 atoms Performance: 57.810 ns/day, 0.415 hours/ns, 669.099 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4135 | 1.4135 | 1.4135 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062208 | 0.062208 | 0.062208 | 0.0 | 4.16 Other | | 0.007416 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70241 ave 70241 max 70241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70241 Ave neighs/atom = 35.1205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.632943299022, Press = -1.24084721334576 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 247.6049 -17756.164 0 -17692.185 1977.9315 31703.425 56000 255.32668 -17755.456 0 -17689.482 1874.4953 31706.656 Loop time of 1.58513 on 1 procs for 1000 steps with 2000 atoms Performance: 54.507 ns/day, 0.440 hours/ns, 630.863 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5036 | 1.5036 | 1.5036 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 0.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.062121 | 0.062121 | 0.062121 | 0.0 | 3.92 Other | | 0.007991 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70250 ave 70250 max 70250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70250 Ave neighs/atom = 35.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.609091898118, Press = -2.41508438325021 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 255.32668 -17755.456 0 -17689.482 1874.4953 31706.656 57000 255.54645 -17756.31 0 -17690.279 -2787.9472 31753.04 Loop time of 1.4812 on 1 procs for 1000 steps with 2000 atoms Performance: 58.331 ns/day, 0.411 hours/ns, 675.126 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 0.75 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059569 | 0.059569 | 0.059569 | 0.0 | 4.02 Other | | 0.007362 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70257 ave 70257 max 70257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70257 Ave neighs/atom = 35.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.602138450229, Press = -1.75121600094898 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 255.54645 -17756.31 0 -17690.279 -2787.9472 31753.04 58000 251.10511 -17753.062 0 -17688.179 -2965.5873 31752.084 Loop time of 1.52808 on 1 procs for 1000 steps with 2000 atoms Performance: 56.542 ns/day, 0.424 hours/ns, 654.418 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4523 | 1.4523 | 1.4523 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 0.71 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.057644 | 0.057644 | 0.057644 | 0.0 | 3.77 Other | | 0.007213 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70216 ave 70216 max 70216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70216 Ave neighs/atom = 35.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.639436559678, Press = -0.457590537332479 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 251.10511 -17753.062 0 -17688.179 -2965.5873 31752.084 59000 250.16074 -17753.372 0 -17688.732 38.004933 31722.695 Loop time of 1.3548 on 1 procs for 1000 steps with 2000 atoms Performance: 63.773 ns/day, 0.376 hours/ns, 738.116 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 | 1.2833 | 1.2833 | 1.2833 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 0.75 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.054582 | 0.054582 | 0.054582 | 0.0 | 4.03 Other | | 0.00677 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70252 ave 70252 max 70252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70252 Ave neighs/atom = 35.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.63942237029, Press = -0.323238814773852 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 250.16074 -17753.372 0 -17688.732 38.004933 31722.695 60000 246.91533 -17756.491 0 -17692.69 2148.3032 31700.676 Loop time of 1.36625 on 1 procs for 1000 steps with 2000 atoms Performance: 63.239 ns/day, 0.380 hours/ns, 731.930 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010605 | 0.010605 | 0.010605 | 0.0 | 0.78 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.054621 | 0.054621 | 0.054621 | 0.0 | 4.00 Other | | 0.006904 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70263 ave 70263 max 70263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70263 Ave neighs/atom = 35.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.616496277058, Press = -0.0175581329957663 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 246.91533 -17756.491 0 -17692.69 2148.3032 31700.676 61000 255.00589 -17756.418 0 -17690.527 992.86506 31714.159 Loop time of 1.77083 on 1 procs for 1000 steps with 2000 atoms Performance: 48.791 ns/day, 0.492 hours/ns, 564.708 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6551 | 1.6551 | 1.6551 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 0.83 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.078245 | 0.078245 | 0.078245 | 0.0 | 4.42 Other | | 0.02272 | | | 1.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70254 ave 70254 max 70254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70254 Ave neighs/atom = 35.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.593369748662, Press = -0.98870890738775 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 255.00589 -17756.418 0 -17690.527 992.86506 31714.159 62000 256.10363 -17756.444 0 -17690.269 475.61762 31716.635 Loop time of 1.65082 on 1 procs for 1000 steps with 2000 atoms Performance: 52.338 ns/day, 0.459 hours/ns, 605.761 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5641 | 1.5641 | 1.5641 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 1.16 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.060149 | 0.060149 | 0.060149 | 0.0 | 3.64 Other | | 0.007355 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70300 ave 70300 max 70300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70300 Ave neighs/atom = 35.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.531417340839, Press = -0.601739989718402 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 256.10363 -17756.444 0 -17690.269 475.61762 31716.635 63000 248.88666 -17756.364 0 -17692.054 -1859.4803 31739.394 Loop time of 1.42196 on 1 procs for 1000 steps with 2000 atoms Performance: 60.761 ns/day, 0.395 hours/ns, 703.256 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 | 1.3453 | 1.3453 | 1.3453 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058626 | 0.058626 | 0.058626 | 0.0 | 4.12 Other | | 0.007225 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70263 ave 70263 max 70263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70263 Ave neighs/atom = 35.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.511654800463, Press = -0.384303258056892 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 248.88666 -17756.364 0 -17692.054 -1859.4803 31739.394 64000 263.73422 -17755.275 0 -17687.129 -440.49113 31727.288 Loop time of 1.34356 on 1 procs for 1000 steps with 2000 atoms Performance: 64.307 ns/day, 0.373 hours/ns, 744.294 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 | 1.272 | 1.272 | 1.272 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 0.76 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.054458 | 0.054458 | 0.054458 | 0.0 | 4.05 Other | | 0.006866 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.53763963215, Press = -0.00890828327361548 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 263.73422 -17755.275 0 -17687.129 -440.49113 31727.288 65000 250.42914 -17755.466 0 -17690.758 -412.44954 31727.648 Loop time of 1.46949 on 1 procs for 1000 steps with 2000 atoms Performance: 58.796 ns/day, 0.408 hours/ns, 680.507 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 | 1.3892 | 1.3892 | 1.3892 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011299 | 0.011299 | 0.011299 | 0.0 | 0.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061427 | 0.061427 | 0.061427 | 0.0 | 4.18 Other | | 0.007598 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70214 ave 70214 max 70214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70214 Ave neighs/atom = 35.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.542557835846, Press = -1.21025290133759 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 250.42914 -17755.466 0 -17690.758 -412.44954 31727.648 66000 250.05858 -17756.956 0 -17692.343 -948.96032 31733.025 Loop time of 1.42604 on 1 procs for 1000 steps with 2000 atoms Performance: 60.587 ns/day, 0.396 hours/ns, 701.243 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3503 | 1.3503 | 1.3503 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010826 | 0.010826 | 0.010826 | 0.0 | 0.76 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057924 | 0.057924 | 0.057924 | 0.0 | 4.06 Other | | 0.007009 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70231 ave 70231 max 70231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70231 Ave neighs/atom = 35.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.559971448866, Press = -0.739001987230129 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 250.05858 -17756.956 0 -17692.343 -948.96032 31733.025 67000 248.14219 -17753.776 0 -17689.659 -1402.8405 31736.124 Loop time of 1.42702 on 1 procs for 1000 steps with 2000 atoms Performance: 60.546 ns/day, 0.396 hours/ns, 700.759 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 | 1.3503 | 1.3503 | 1.3503 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 0.77 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.058582 | 0.058582 | 0.058582 | 0.0 | 4.11 Other | | 0.007153 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70252 ave 70252 max 70252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70252 Ave neighs/atom = 35.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.527162230905, Press = -0.367347662320415 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 248.14219 -17753.776 0 -17689.659 -1402.8405 31736.124 68000 249.83061 -17758.336 0 -17693.782 3741.5428 31689.488 Loop time of 1.54322 on 1 procs for 1000 steps with 2000 atoms Performance: 55.987 ns/day, 0.429 hours/ns, 647.994 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011886 | 0.011886 | 0.011886 | 0.0 | 0.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065181 | 0.065181 | 0.065181 | 0.0 | 4.22 Other | | 0.007631 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70216 ave 70216 max 70216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70216 Ave neighs/atom = 35.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487990375284, Press = -0.377520930043804 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 249.83061 -17758.336 0 -17693.782 3741.5428 31689.488 69000 249.16629 -17753.253 0 -17688.87 3237.1226 31693.512 Loop time of 1.46026 on 1 procs for 1000 steps with 2000 atoms Performance: 59.167 ns/day, 0.406 hours/ns, 684.807 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.060155 | 0.060155 | 0.060155 | 0.0 | 4.12 Other | | 0.007267 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70259 ave 70259 max 70259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70259 Ave neighs/atom = 35.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480434307787, Press = -1.23928022535103 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 249.16629 -17753.253 0 -17688.87 3237.1226 31693.512 70000 257.5529 -17756.161 0 -17689.612 -206.13608 31724.4 Loop time of 1.48607 on 1 procs for 1000 steps with 2000 atoms Performance: 58.140 ns/day, 0.413 hours/ns, 672.915 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.404 | 1.404 | 1.404 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 0.77 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063215 | 0.063215 | 0.063215 | 0.0 | 4.25 Other | | 0.007369 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70226 ave 70226 max 70226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70226 Ave neighs/atom = 35.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456050236506, Press = -0.829664731891437 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 257.5529 -17756.161 0 -17689.612 -206.13608 31724.4 71000 250.82478 -17757.815 0 -17693.004 1180.7816 31709.718 Loop time of 1.83471 on 1 procs for 1000 steps with 2000 atoms Performance: 47.092 ns/day, 0.510 hours/ns, 545.046 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7543 | 1.7543 | 1.7543 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 0.61 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061793 | 0.061793 | 0.061793 | 0.0 | 3.37 Other | | 0.00737 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70235 ave 70235 max 70235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70235 Ave neighs/atom = 35.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431396298342, Press = -0.453962499787914 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 250.82478 -17757.815 0 -17693.004 1180.7816 31709.718 72000 254.72311 -17755.42 0 -17689.602 -1484.8771 31738.205 Loop time of 1.69962 on 1 procs for 1000 steps with 2000 atoms Performance: 50.835 ns/day, 0.472 hours/ns, 588.366 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5997 | 1.5997 | 1.5997 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 0.63 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.081851 | 0.081851 | 0.081851 | 0.0 | 4.82 Other | | 0.007445 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70272 ave 70272 max 70272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70272 Ave neighs/atom = 35.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418398363857, Press = -1.62197551081823 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 254.72311 -17755.42 0 -17689.602 -1484.8771 31738.205 73000 248.82087 -17756.828 0 -17692.535 -491.55896 31726.49 Loop time of 1.35111 on 1 procs for 1000 steps with 2000 atoms Performance: 63.947 ns/day, 0.375 hours/ns, 740.132 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 | 1.2787 | 1.2787 | 1.2787 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.055127 | 0.055127 | 0.055127 | 0.0 | 4.08 Other | | 0.007036 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70260 ave 70260 max 70260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70260 Ave neighs/atom = 35.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411012797037, Press = -0.861091591343102 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 248.82087 -17756.828 0 -17692.535 -491.55896 31726.49 74000 253.16055 -17755.888 0 -17690.473 889.30511 31715.82 Loop time of 1.29065 on 1 procs for 1000 steps with 2000 atoms Performance: 66.943 ns/day, 0.359 hours/ns, 774.805 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 | 1.2221 | 1.2221 | 1.2221 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099196 | 0.0099196 | 0.0099196 | 0.0 | 0.77 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.051934 | 0.051934 | 0.051934 | 0.0 | 4.02 Other | | 0.006646 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70259 ave 70259 max 70259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70259 Ave neighs/atom = 35.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417397197218, Press = -0.549995357298869 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.16055 -17755.888 0 -17690.473 889.30511 31715.82 75000 252.42621 -17755.028 0 -17689.804 -651.88997 31727.621 Loop time of 1.26376 on 1 procs for 1000 steps with 2000 atoms Performance: 68.368 ns/day, 0.351 hours/ns, 791.291 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 | 1.1968 | 1.1968 | 1.1968 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095372 | 0.0095372 | 0.0095372 | 0.0 | 0.75 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.050631 | 0.050631 | 0.050631 | 0.0 | 4.01 Other | | 0.006738 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70250 ave 70250 max 70250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70250 Ave neighs/atom = 35.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430164649181, Press = -0.508665852491198 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 252.42621 -17755.028 0 -17689.804 -651.88997 31727.621 76000 254.59648 -17756.796 0 -17691.011 2241.3497 31700.947 Loop time of 1.32083 on 1 procs for 1000 steps with 2000 atoms Performance: 65.413 ns/day, 0.367 hours/ns, 757.098 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 | 1.2495 | 1.2495 | 1.2495 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 0.77 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.054197 | 0.054197 | 0.054197 | 0.0 | 4.10 Other | | 0.007015 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70261 ave 70261 max 70261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70261 Ave neighs/atom = 35.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421223499529, Press = 0.250966554993548 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 254.59648 -17756.796 0 -17691.011 2241.3497 31700.947 77000 254.09375 -17754.964 0 -17689.309 211.67673 31721.537 Loop time of 1.36768 on 1 procs for 1000 steps with 2000 atoms Performance: 63.173 ns/day, 0.380 hours/ns, 731.164 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.055292 | 0.055292 | 0.055292 | 0.0 | 4.04 Other | | 0.006931 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70270 ave 70270 max 70270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70270 Ave neighs/atom = 35.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419503249702, Press = -0.949729487388704 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 254.09375 -17754.964 0 -17689.309 211.67673 31721.537 78000 250.91273 -17757.834 0 -17693 119.47751 31720.99 Loop time of 1.32528 on 1 procs for 1000 steps with 2000 atoms Performance: 65.194 ns/day, 0.368 hours/ns, 754.558 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.254 | 1.254 | 1.254 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 0.77 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05408 | 0.05408 | 0.05408 | 0.0 | 4.08 Other | | 0.00702 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70252 ave 70252 max 70252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70252 Ave neighs/atom = 35.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383708351085, Press = -0.886732035851279 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 250.91273 -17757.834 0 -17693 119.47751 31720.99 79000 253.97005 -17754.121 0 -17688.498 -1152.515 31729.205 Loop time of 1.34579 on 1 procs for 1000 steps with 2000 atoms Performance: 64.200 ns/day, 0.374 hours/ns, 743.059 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 | 1.2731 | 1.2731 | 1.2731 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 0.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.055221 | 0.055221 | 0.055221 | 0.0 | 4.10 Other | | 0.007165 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70207 ave 70207 max 70207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70207 Ave neighs/atom = 35.1035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371497761211, Press = -1.18205159461224 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 253.97005 -17754.121 0 -17688.498 -1152.515 31729.205 80000 249.61744 -17755.917 0 -17691.418 -2901.1316 31747.096 Loop time of 1.35796 on 1 procs for 1000 steps with 2000 atoms Performance: 63.625 ns/day, 0.377 hours/ns, 736.397 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2851 | 1.2851 | 1.2851 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 0.77 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.055609 | 0.055609 | 0.055609 | 0.0 | 4.10 Other | | 0.006727 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70279 ave 70279 max 70279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70279 Ave neighs/atom = 35.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385146490315, Press = -0.525643213834303 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 249.61744 -17755.917 0 -17691.418 -2901.1316 31747.096 81000 256.11972 -17753.178 0 -17686.999 -1709.0513 31737.593 Loop time of 1.35178 on 1 procs for 1000 steps with 2000 atoms Performance: 63.916 ns/day, 0.375 hours/ns, 739.766 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 | 1.2786 | 1.2786 | 1.2786 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 0.77 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.055769 | 0.055769 | 0.055769 | 0.0 | 4.13 Other | | 0.007026 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70223 ave 70223 max 70223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70223 Ave neighs/atom = 35.1115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408371183003, Press = -0.252300293855803 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 256.11972 -17753.178 0 -17686.999 -1709.0513 31737.593 82000 245.05634 -17753.753 0 -17690.433 -2107.5756 31740.013 Loop time of 1.33924 on 1 procs for 1000 steps with 2000 atoms Performance: 64.514 ns/day, 0.372 hours/ns, 746.690 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010204 | 0.010204 | 0.010204 | 0.0 | 0.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.053681 | 0.053681 | 0.053681 | 0.0 | 4.01 Other | | 0.006809 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70269 ave 70269 max 70269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70269 Ave neighs/atom = 35.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420448155075, Press = 0.108285459922391 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 245.05634 -17753.753 0 -17690.433 -2107.5756 31740.013 83000 247.14862 -17756.142 0 -17692.281 1934.1723 31701.305 Loop time of 1.38493 on 1 procs for 1000 steps with 2000 atoms Performance: 62.386 ns/day, 0.385 hours/ns, 722.056 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 | 1.3093 | 1.3093 | 1.3093 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.057966 | 0.057966 | 0.057966 | 0.0 | 4.19 Other | | 0.007141 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70246 ave 70246 max 70246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70246 Ave neighs/atom = 35.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413015761423, Press = -0.55407541792312 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 247.14862 -17756.142 0 -17692.281 1934.1723 31701.305 84000 256.17045 -17755.066 0 -17688.874 1295.4706 31711.798 Loop time of 1.44444 on 1 procs for 1000 steps with 2000 atoms Performance: 59.816 ns/day, 0.401 hours/ns, 692.310 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 0.72 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.056291 | 0.056291 | 0.056291 | 0.0 | 3.90 Other | | 0.007226 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70273 ave 70273 max 70273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70273 Ave neighs/atom = 35.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.38615331685, Press = -0.692833569786729 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 256.17045 -17755.066 0 -17688.874 1295.4706 31711.798 85000 250.06645 -17754.885 0 -17690.27 -2566.0597 31745.144 Loop time of 1.22956 on 1 procs for 1000 steps with 2000 atoms Performance: 70.269 ns/day, 0.342 hours/ns, 813.300 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091476 | 0.0091476 | 0.0091476 | 0.0 | 0.74 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.048336 | 0.048336 | 0.048336 | 0.0 | 3.93 Other | | 0.006284 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70271 ave 70271 max 70271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70271 Ave neighs/atom = 35.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369373136203, Press = -0.993981823504282 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 250.06645 -17754.885 0 -17690.27 -2566.0597 31745.144 86000 249.88022 -17753.856 0 -17689.289 -2255.4205 31741.988 Loop time of 1.19492 on 1 procs for 1000 steps with 2000 atoms Performance: 72.306 ns/day, 0.332 hours/ns, 836.876 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 | 1.1327 | 1.1327 | 1.1327 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089869 | 0.0089869 | 0.0089869 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047038 | 0.047038 | 0.047038 | 0.0 | 3.94 Other | | 0.006195 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70276 ave 70276 max 70276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70276 Ave neighs/atom = 35.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368268683867, Press = -0.992718302275905 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 249.88022 -17753.856 0 -17689.289 -2255.4205 31741.988 87000 249.54431 -17756.682 0 -17692.202 -2123.423 31745.683 Loop time of 1.18823 on 1 procs for 1000 steps with 2000 atoms Performance: 72.713 ns/day, 0.330 hours/ns, 841.589 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 | 1.1265 | 1.1265 | 1.1265 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089855 | 0.0089855 | 0.0089855 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046651 | 0.046651 | 0.046651 | 0.0 | 3.93 Other | | 0.00606 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70244 ave 70244 max 70244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70244 Ave neighs/atom = 35.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364834544519, Press = -0.512715055379975 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 249.54431 -17756.682 0 -17692.202 -2123.423 31745.683 88000 263.59629 -17756.765 0 -17688.655 1885.2977 31708.73 Loop time of 1.2448 on 1 procs for 1000 steps with 2000 atoms Performance: 69.409 ns/day, 0.346 hours/ns, 803.343 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 0.99 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.049091 | 0.049091 | 0.049091 | 0.0 | 3.94 Other | | 0.006296 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70265 ave 70265 max 70265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70265 Ave neighs/atom = 35.1325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356820424238, Press = -0.323574158248825 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 263.59629 -17756.765 0 -17688.655 1885.2977 31708.73 89000 255.47138 -17757.013 0 -17691.001 2594.0969 31699.604 Loop time of 1.20582 on 1 procs for 1000 steps with 2000 atoms Performance: 71.652 ns/day, 0.335 hours/ns, 829.311 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 0.74 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.047331 | 0.047331 | 0.047331 | 0.0 | 3.93 Other | | 0.00613 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70219 ave 70219 max 70219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70219 Ave neighs/atom = 35.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.331863009864, Press = -0.339621174415272 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 255.47138 -17757.013 0 -17691.001 2594.0969 31699.604 90000 245.31796 -17753.43 0 -17690.042 1573.5222 31710.3 Loop time of 1.23044 on 1 procs for 1000 steps with 2000 atoms Performance: 70.219 ns/day, 0.342 hours/ns, 812.720 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091915 | 0.0091915 | 0.0091915 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.049257 | 0.049257 | 0.049257 | 0.0 | 4.00 Other | | 0.006623 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70263 ave 70263 max 70263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70263 Ave neighs/atom = 35.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312672972859, Press = -0.89954082125487 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 245.31796 -17753.43 0 -17690.042 1573.5222 31710.3 91000 253.54583 -17753.017 0 -17687.503 -1299.2103 31735.106 Loop time of 1.21632 on 1 procs for 1000 steps with 2000 atoms Performance: 71.034 ns/day, 0.338 hours/ns, 822.155 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092406 | 0.0092406 | 0.0092406 | 0.0 | 0.76 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.047629 | 0.047629 | 0.047629 | 0.0 | 3.92 Other | | 0.00612 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70240 ave 70240 max 70240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70240 Ave neighs/atom = 35.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.309180700471, Press = -0.972344430637102 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 253.54583 -17753.017 0 -17687.503 -1299.2103 31735.106 92000 248.14885 -17755.465 0 -17691.346 -3833.8068 31756.682 Loop time of 1.2332 on 1 procs for 1000 steps with 2000 atoms Performance: 70.062 ns/day, 0.343 hours/ns, 810.899 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 | 1.168 | 1.168 | 1.168 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095572 | 0.0095572 | 0.0095572 | 0.0 | 0.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.049197 | 0.049197 | 0.049197 | 0.0 | 3.99 Other | | 0.006443 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 35.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329659645727, Press = -0.571021559589315 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 248.14885 -17755.465 0 -17691.346 -3833.8068 31756.682 93000 256.07329 -17754.102 0 -17687.935 -374.12588 31725.108 Loop time of 1.24408 on 1 procs for 1000 steps with 2000 atoms Performance: 69.449 ns/day, 0.346 hours/ns, 803.810 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 | 1.1777 | 1.1777 | 1.1777 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095611 | 0.0095611 | 0.0095611 | 0.0 | 0.77 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.050408 | 0.050408 | 0.050408 | 0.0 | 4.05 Other | | 0.006403 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70249 ave 70249 max 70249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70249 Ave neighs/atom = 35.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.335377471704, Press = -0.214028496030446 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 256.07329 -17754.102 0 -17687.935 -374.12588 31725.108 94000 251.19729 -17755.796 0 -17690.888 161.32831 31723.628 Loop time of 1.21659 on 1 procs for 1000 steps with 2000 atoms Performance: 71.018 ns/day, 0.338 hours/ns, 821.972 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 | 1.1531 | 1.1531 | 1.1531 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009213 | 0.009213 | 0.009213 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.048028 | 0.048028 | 0.048028 | 0.0 | 3.95 Other | | 0.006254 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70260 ave 70260 max 70260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70260 Ave neighs/atom = 35.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.343219066858, Press = -0.501453914659045 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 251.19729 -17755.796 0 -17690.888 161.32831 31723.628 95000 253.82602 -17754.09 0 -17688.503 1266.7314 31711.831 Loop time of 1.20331 on 1 procs for 1000 steps with 2000 atoms Performance: 71.802 ns/day, 0.334 hours/ns, 831.042 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 | 1.1407 | 1.1407 | 1.1407 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090637 | 0.0090637 | 0.0090637 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047411 | 0.047411 | 0.047411 | 0.0 | 3.94 Other | | 0.006111 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70271 ave 70271 max 70271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70271 Ave neighs/atom = 35.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368779884644, Press = -0.329626166170614 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 253.82602 -17754.09 0 -17688.503 1266.7314 31711.831 96000 249.22066 -17755 0 -17690.603 379.15156 31718.798 Loop time of 1.25733 on 1 procs for 1000 steps with 2000 atoms Performance: 68.717 ns/day, 0.349 hours/ns, 795.337 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 | 1.1922 | 1.1922 | 1.1922 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094204 | 0.0094204 | 0.0094204 | 0.0 | 0.75 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.04932 | 0.04932 | 0.04932 | 0.0 | 3.92 Other | | 0.006321 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70268 ave 70268 max 70268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70268 Ave neighs/atom = 35.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37387118471, Press = -0.705096531786209 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 249.22066 -17755 0 -17690.603 379.15156 31718.798 97000 255.47629 -17754.396 0 -17688.383 -3125.5419 31752.028 Loop time of 1.2555 on 1 procs for 1000 steps with 2000 atoms Performance: 68.817 ns/day, 0.349 hours/ns, 796.499 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1896 | 1.1896 | 1.1896 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094776 | 0.0094776 | 0.0094776 | 0.0 | 0.75 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.04995 | 0.04995 | 0.04995 | 0.0 | 3.98 Other | | 0.006455 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70226 ave 70226 max 70226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70226 Ave neighs/atom = 35.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385742760293, Press = -1.13342747504178 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 255.47629 -17754.396 0 -17688.383 -3125.5419 31752.028 98000 247.72411 -17755.329 0 -17691.32 -2790.4371 31748.536 Loop time of 1.24782 on 1 procs for 1000 steps with 2000 atoms Performance: 69.241 ns/day, 0.347 hours/ns, 801.396 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094078 | 0.0094078 | 0.0094078 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.049317 | 0.049317 | 0.049317 | 0.0 | 3.95 Other | | 0.006387 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70232 ave 70232 max 70232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70232 Ave neighs/atom = 35.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362114828938, Press = -0.010062595649608 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 247.72411 -17755.329 0 -17691.32 -2790.4371 31748.536 99000 249.37178 -17756.376 0 -17691.941 1687.3514 31705.965 Loop time of 1.24309 on 1 procs for 1000 steps with 2000 atoms Performance: 69.504 ns/day, 0.345 hours/ns, 804.448 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 | 1.1778 | 1.1778 | 1.1778 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094197 | 0.0094197 | 0.0094197 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.049543 | 0.049543 | 0.049543 | 0.0 | 3.99 Other | | 0.006349 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70270 ave 70270 max 70270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70270 Ave neighs/atom = 35.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352516709774, Press = -0.114379777953607 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 249.37178 -17756.376 0 -17691.941 1687.3514 31705.965 100000 251.74433 -17755.954 0 -17690.905 676.94029 31717.437 Loop time of 1.24509 on 1 procs for 1000 steps with 2000 atoms Performance: 69.392 ns/day, 0.346 hours/ns, 803.152 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 | 1.1796 | 1.1796 | 1.1796 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094483 | 0.0094483 | 0.0094483 | 0.0 | 0.76 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.049481 | 0.049481 | 0.049481 | 0.0 | 3.97 Other | | 0.006503 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70281 ave 70281 max 70281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70281 Ave neighs/atom = 35.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.325139844055, Press = -0.680855989944832 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 251.74433 -17755.954 0 -17690.905 676.94029 31717.437 101000 252.72558 -17752.853 0 -17687.551 -1105.54 31735.571 Loop time of 1.25886 on 1 procs for 1000 steps with 2000 atoms Performance: 68.634 ns/day, 0.350 hours/ns, 794.371 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095558 | 0.0095558 | 0.0095558 | 0.0 | 0.76 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.050149 | 0.050149 | 0.050149 | 0.0 | 3.98 Other | | 0.006368 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70257 ave 70257 max 70257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70257 Ave neighs/atom = 35.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.339212728744, Press = -0.593898918638959 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 252.72558 -17752.853 0 -17687.551 -1105.54 31735.571 102000 245.92502 -17755.838 0 -17692.293 -114.41518 31726.975 Loop time of 1.23736 on 1 procs for 1000 steps with 2000 atoms Performance: 69.826 ns/day, 0.344 hours/ns, 808.170 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 0.75 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.049306 | 0.049306 | 0.049306 | 0.0 | 3.98 Other | | 0.006284 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70229 ave 70229 max 70229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70229 Ave neighs/atom = 35.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.346796796069, Press = -0.512434759425628 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 245.92502 -17755.838 0 -17692.293 -114.41518 31726.975 103000 255.66521 -17754.822 0 -17688.76 -274.3729 31728.012 Loop time of 1.26589 on 1 procs for 1000 steps with 2000 atoms Performance: 68.253 ns/day, 0.352 hours/ns, 789.960 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 | 1.1988 | 1.1988 | 1.1988 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096827 | 0.0096827 | 0.0096827 | 0.0 | 0.76 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.050897 | 0.050897 | 0.050897 | 0.0 | 4.02 Other | | 0.006477 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70258 ave 70258 max 70258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70258 Ave neighs/atom = 35.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.335838678255, Press = -0.586020963492102 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 255.66521 -17754.822 0 -17688.76 -274.3729 31728.012 104000 244.2615 -17755.5 0 -17692.385 1889.4044 31704.88 Loop time of 1.23356 on 1 procs for 1000 steps with 2000 atoms Performance: 70.041 ns/day, 0.343 hours/ns, 810.665 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 | 1.1688 | 1.1688 | 1.1688 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092874 | 0.0092874 | 0.0092874 | 0.0 | 0.75 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.049054 | 0.049054 | 0.049054 | 0.0 | 3.98 Other | | 0.006391 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70281 ave 70281 max 70281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70281 Ave neighs/atom = 35.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.322968342511, Press = -0.50603392651821 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 244.2615 -17755.5 0 -17692.385 1889.4044 31704.88 105000 258.95464 -17755.517 0 -17688.605 918.27567 31717.059 Loop time of 1.2209 on 1 procs for 1000 steps with 2000 atoms Performance: 70.768 ns/day, 0.339 hours/ns, 819.070 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092325 | 0.0092325 | 0.0092325 | 0.0 | 0.76 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.04815 | 0.04815 | 0.04815 | 0.0 | 3.94 Other | | 0.006177 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.317956102539, Press = -0.816711909684079 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 258.95464 -17755.517 0 -17688.605 918.27567 31717.059 106000 252.82077 -17756.188 0 -17690.861 -293.93758 31727.813 Loop time of 1.21877 on 1 procs for 1000 steps with 2000 atoms Performance: 70.891 ns/day, 0.339 hours/ns, 820.498 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090926 | 0.0090926 | 0.0090926 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.048482 | 0.048482 | 0.048482 | 0.0 | 3.98 Other | | 0.006184 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70243 ave 70243 max 70243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70243 Ave neighs/atom = 35.1215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.316749961563, Press = -0.68862595408351 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 252.82077 -17756.188 0 -17690.861 -293.93758 31727.813 107000 256.20992 -17756.601 0 -17690.399 540.62196 31721.232 Loop time of 1.21664 on 1 procs for 1000 steps with 2000 atoms Performance: 71.015 ns/day, 0.338 hours/ns, 821.937 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04802 | 0.04802 | 0.04802 | 0.0 | 3.95 Other | | 0.006245 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326784172422, Press = -0.465602050583968 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 256.20992 -17756.601 0 -17690.399 540.62196 31721.232 108000 250.67097 -17754.365 0 -17689.594 -153.97221 31724.467 Loop time of 1.19988 on 1 procs for 1000 steps with 2000 atoms Performance: 72.007 ns/day, 0.333 hours/ns, 833.420 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090663 | 0.0090663 | 0.0090663 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047195 | 0.047195 | 0.047195 | 0.0 | 3.93 Other | | 0.006072 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70258 ave 70258 max 70258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70258 Ave neighs/atom = 35.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.311454113541, Press = -0.51875633072113 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 250.67097 -17754.365 0 -17689.594 -153.97221 31724.467 109000 249.21811 -17755.635 0 -17691.239 663.18287 31718.451 Loop time of 1.21569 on 1 procs for 1000 steps with 2000 atoms Performance: 71.071 ns/day, 0.338 hours/ns, 822.579 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 | 1.1523 | 1.1523 | 1.1523 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090919 | 0.0090919 | 0.0090919 | 0.0 | 0.75 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.048057 | 0.048057 | 0.048057 | 0.0 | 3.95 Other | | 0.006276 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.307982405071, Press = -0.358339367592725 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 249.21811 -17755.635 0 -17691.239 663.18287 31718.451 110000 255.25563 -17757.779 0 -17691.823 2336.5932 31699.201 Loop time of 1.20597 on 1 procs for 1000 steps with 2000 atoms Performance: 71.644 ns/day, 0.335 hours/ns, 829.210 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089941 | 0.0089941 | 0.0089941 | 0.0 | 0.75 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.050483 | 0.050483 | 0.050483 | 0.0 | 4.19 Other | | 0.006087 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70259 ave 70259 max 70259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70259 Ave neighs/atom = 35.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.325630737992, Press = -0.836766087291907 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 255.25563 -17757.779 0 -17691.823 2336.5932 31699.201 111000 256.42986 -17756.16 0 -17689.901 -2543.2072 31753.631 Loop time of 1.22325 on 1 procs for 1000 steps with 2000 atoms Performance: 70.632 ns/day, 0.340 hours/ns, 817.497 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091815 | 0.0091815 | 0.0091815 | 0.0 | 0.75 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.05047 | 0.05047 | 0.05047 | 0.0 | 4.13 Other | | 0.006229 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70258 ave 70258 max 70258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70258 Ave neighs/atom = 35.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.320892904618, Press = -0.808275030582472 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 256.42986 -17756.16 0 -17689.901 -2543.2072 31753.631 112000 247.1772 -17754.07 0 -17690.202 872.10419 31712.043 Loop time of 1.24398 on 1 procs for 1000 steps with 2000 atoms Performance: 69.455 ns/day, 0.346 hours/ns, 803.873 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 | 1.1787 | 1.1787 | 1.1787 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094101 | 0.0094101 | 0.0094101 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.049468 | 0.049468 | 0.049468 | 0.0 | 3.98 Other | | 0.006368 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70264 ave 70264 max 70264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70264 Ave neighs/atom = 35.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.293921526989, Press = -0.324095072692915 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 247.1772 -17754.07 0 -17690.202 872.10419 31712.043 113000 248.75013 -17757 0 -17692.725 -409.60152 31727.345 Loop time of 1.26775 on 1 procs for 1000 steps with 2000 atoms Performance: 68.152 ns/day, 0.352 hours/ns, 788.800 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 | 1.2009 | 1.2009 | 1.2009 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097024 | 0.0097024 | 0.0097024 | 0.0 | 0.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.050753 | 0.050753 | 0.050753 | 0.0 | 4.00 Other | | 0.006413 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70296 ave 70296 max 70296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70296 Ave neighs/atom = 35.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283244619066, Press = -0.625629802493435 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 248.75013 -17757 0 -17692.725 -409.60152 31727.345 114000 257.10208 -17756.535 0 -17690.102 319.29486 31724.384 Loop time of 1.40402 on 1 procs for 1000 steps with 2000 atoms Performance: 61.537 ns/day, 0.390 hours/ns, 712.239 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3299 | 1.3299 | 1.3299 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 0.75 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056753 | 0.056753 | 0.056753 | 0.0 | 4.04 Other | | 0.006817 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70232 ave 70232 max 70232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70232 Ave neighs/atom = 35.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287866453949, Press = -0.636934427075918 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 257.10208 -17756.535 0 -17690.102 319.29486 31724.384 115000 262.82309 -17756.495 0 -17688.584 -423.15457 31729.313 Loop time of 1.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 71.064 ns/day, 0.338 hours/ns, 822.503 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 | 1.1524 | 1.1524 | 1.1524 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091779 | 0.0091779 | 0.0091779 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047991 | 0.047991 | 0.047991 | 0.0 | 3.95 Other | | 0.006227 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70272 ave 70272 max 70272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70272 Ave neighs/atom = 35.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279625321937, Press = -0.358023950276185 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 262.82309 -17756.495 0 -17688.584 -423.15457 31729.313 116000 246.09899 -17755.831 0 -17692.241 2777.3283 31700.962 Loop time of 1.21593 on 1 procs for 1000 steps with 2000 atoms Performance: 71.057 ns/day, 0.338 hours/ns, 822.418 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 | 1.1522 | 1.1522 | 1.1522 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092528 | 0.0092528 | 0.0092528 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04822 | 0.04822 | 0.04822 | 0.0 | 3.97 Other | | 0.006253 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70244 ave 70244 max 70244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70244 Ave neighs/atom = 35.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.269016503845, Press = -0.294547251643259 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 246.09899 -17755.831 0 -17692.241 2777.3283 31700.962 117000 254.95836 -17754.662 0 -17688.783 3811.9263 31688.28 Loop time of 1.24323 on 1 procs for 1000 steps with 2000 atoms Performance: 69.496 ns/day, 0.345 hours/ns, 804.354 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 | 1.1779 | 1.1779 | 1.1779 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094728 | 0.0094728 | 0.0094728 | 0.0 | 0.76 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.04953 | 0.04953 | 0.04953 | 0.0 | 3.98 Other | | 0.006309 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70277 ave 70277 max 70277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70277 Ave neighs/atom = 35.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.254992568339, Press = -0.43547612842305 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 254.95836 -17754.662 0 -17688.783 3811.9263 31688.28 118000 249.66865 -17756.427 0 -17691.914 722.06965 31715.563 Loop time of 1.22811 on 1 procs for 1000 steps with 2000 atoms Performance: 70.352 ns/day, 0.341 hours/ns, 814.259 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 | 1.1637 | 1.1637 | 1.1637 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093052 | 0.0093052 | 0.0093052 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.048699 | 0.048699 | 0.048699 | 0.0 | 3.97 Other | | 0.006359 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70285 ave 70285 max 70285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70285 Ave neighs/atom = 35.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236086289121, Press = -1.06502981656112 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 249.66865 -17756.427 0 -17691.914 722.06965 31715.563 119000 258.01386 -17755.461 0 -17688.792 -3193.2693 31754.32 Loop time of 1.27973 on 1 procs for 1000 steps with 2000 atoms Performance: 67.514 ns/day, 0.355 hours/ns, 781.414 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 | 1.2115 | 1.2115 | 1.2115 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098577 | 0.0098577 | 0.0098577 | 0.0 | 0.77 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.051762 | 0.051762 | 0.051762 | 0.0 | 4.04 Other | | 0.00663 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70258 ave 70258 max 70258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70258 Ave neighs/atom = 35.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212747870483, Press = -0.503378159386811 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 258.01386 -17755.461 0 -17688.792 -3193.2693 31754.32 120000 253.71903 -17755.775 0 -17690.216 -3166.2841 31753.176 Loop time of 1.42758 on 1 procs for 1000 steps with 2000 atoms Performance: 60.522 ns/day, 0.397 hours/ns, 700.487 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 | 1.3504 | 1.3504 | 1.3504 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 0.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059043 | 0.059043 | 0.059043 | 0.0 | 4.14 Other | | 0.007224 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70263 ave 70263 max 70263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70263 Ave neighs/atom = 35.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.21127225177, Press = -0.642487353437556 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 253.71903 -17755.775 0 -17690.216 -3166.2841 31753.176 121000 255.74561 -17755.656 0 -17689.574 -1904.515 31744.418 Loop time of 1.40895 on 1 procs for 1000 steps with 2000 atoms Performance: 61.322 ns/day, 0.391 hours/ns, 709.750 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010374 | 0.010374 | 0.010374 | 0.0 | 0.74 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.055583 | 0.055583 | 0.055583 | 0.0 | 3.94 Other | | 0.006854 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70255 ave 70255 max 70255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70255 Ave neighs/atom = 35.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211817162229, Press = -0.25533659593612 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 255.74561 -17755.656 0 -17689.574 -1904.515 31744.418 122000 251.23768 -17756.019 0 -17691.101 1621.4844 31709.421 Loop time of 1.30292 on 1 procs for 1000 steps with 2000 atoms Performance: 66.313 ns/day, 0.362 hours/ns, 767.507 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 | 1.2342 | 1.2342 | 1.2342 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099242 | 0.0099242 | 0.0099242 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.052126 | 0.052126 | 0.052126 | 0.0 | 4.00 Other | | 0.006645 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70318 ave 70318 max 70318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70318 Ave neighs/atom = 35.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.231212244104, Press = -0.355282166827246 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 251.23768 -17756.019 0 -17691.101 1621.4844 31709.421 123000 262.61019 -17756.848 0 -17688.991 2553.7285 31702.87 Loop time of 1.64153 on 1 procs for 1000 steps with 2000 atoms Performance: 52.634 ns/day, 0.456 hours/ns, 609.188 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5501 | 1.5501 | 1.5501 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 0.62 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.074275 | 0.074275 | 0.074275 | 0.0 | 4.52 Other | | 0.006906 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70212 ave 70212 max 70212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70212 Ave neighs/atom = 35.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.223786325955, Press = -0.654684077701045 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 262.61019 -17756.848 0 -17688.991 2553.7285 31702.87 124000 250.34762 -17757.099 0 -17692.411 1269.2438 31714.407 Loop time of 1.35782 on 1 procs for 1000 steps with 2000 atoms Performance: 63.631 ns/day, 0.377 hours/ns, 736.476 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 | 1.2841 | 1.2841 | 1.2841 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010384 | 0.010384 | 0.010384 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.056123 | 0.056123 | 0.056123 | 0.0 | 4.13 Other | | 0.007188 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70267 ave 70267 max 70267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70267 Ave neighs/atom = 35.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.198488607241, Press = -1.01153329728336 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 250.34762 -17757.099 0 -17692.411 1269.2438 31714.407 125000 254.05955 -17754.958 0 -17689.312 -2838.4859 31750.034 Loop time of 1.31776 on 1 procs for 1000 steps with 2000 atoms Performance: 65.566 ns/day, 0.366 hours/ns, 758.861 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 0.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.053644 | 0.053644 | 0.053644 | 0.0 | 4.07 Other | | 0.006793 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.198536521618, Press = -0.681312747782781 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 254.05955 -17754.958 0 -17689.312 -2838.4859 31750.034 126000 248.1223 -17755.543 0 -17691.43 -3488.2809 31755.623 Loop time of 1.26418 on 1 procs for 1000 steps with 2000 atoms Performance: 68.345 ns/day, 0.351 hours/ns, 791.025 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 | 1.1971 | 1.1971 | 1.1971 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095618 | 0.0095618 | 0.0095618 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.05084 | 0.05084 | 0.05084 | 0.0 | 4.02 Other | | 0.006619 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70267 ave 70267 max 70267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70267 Ave neighs/atom = 35.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211341957615, Press = -0.435960800972302 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 248.1223 -17755.543 0 -17691.43 -3488.2809 31755.623 127000 248.63401 -17755.924 0 -17691.679 680.90101 31716.073 Loop time of 1.21071 on 1 procs for 1000 steps with 2000 atoms Performance: 71.363 ns/day, 0.336 hours/ns, 825.964 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 | 1.1473 | 1.1473 | 1.1473 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092096 | 0.0092096 | 0.0092096 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.047878 | 0.047878 | 0.047878 | 0.0 | 3.95 Other | | 0.006263 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70246 ave 70246 max 70246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70246 Ave neighs/atom = 35.123 Neighbor list builds = 0 Dangerous builds = 0 31723.5219950538 ALL DONE Total wall time: 0:03:41