LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344) 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -16772.004 0 -16691.088 4626.116 18682.259 1000 319.91429 -16693.056 0 -16610.393 -11132.801 18766.109 Loop time of 2243.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 623.072 hours/ns, 0.446 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238.6 | 2238.6 | 2238.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0551 | 1.0551 | 1.0551 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6066 | 2.6066 | 2.6066 | 0.0 | 0.12 Other | | 0.8122 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360000 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 319.91429 -16693.056 0 -16610.393 -11132.801 18766.109 2000 294.79712 -16683.497 0 -16607.324 -3801.488 18750.557 Loop time of 2175.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 604.442 hours/ns, 0.460 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2170.7 | 2170.7 | 2170.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82581 | 0.82581 | 0.82581 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.7194 | 3.7194 | 3.7194 | 0.0 | 0.17 Other | | 0.7265 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353602 ave 353602 max 353602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353602 Ave neighs/atom = 176.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 294.79712 -16683.497 0 -16607.324 -3801.488 18750.557 3000 293.86555 -16688.448 0 -16612.516 4691.0674 18725.428 Loop time of 2122.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.041 ns/day, 589.617 hours/ns, 0.471 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2118.9 | 2118.9 | 2118.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92742 | 0.92742 | 0.92742 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0929 | 2.0929 | 2.0929 | 0.0 | 0.10 Other | | 0.7223 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353420 ave 353420 max 353420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353420 Ave neighs/atom = 176.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 293.86555 -16688.448 0 -16612.516 4691.0674 18725.428 4000 311.03436 -16687.352 0 -16606.983 3097.4442 18730.704 Loop time of 1959.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 544.287 hours/ns, 0.510 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1955.1 | 1955.1 | 1955.1 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1073 | 1.1073 | 1.1073 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2893 | 2.2893 | 2.2893 | 0.0 | 0.12 Other | | 0.9019 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354122 ave 354122 max 354122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354122 Ave neighs/atom = 177.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 311.03436 -16687.352 0 -16606.983 3097.4442 18730.704 5000 310.20847 -16691.206 0 -16611.051 6640.1928 18719.38 Loop time of 1905.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.045 ns/day, 529.333 hours/ns, 0.525 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1902.7 | 1902.7 | 1902.7 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86287 | 0.86287 | 0.86287 | 0.0 | 0.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.9589 | 1.9589 | 1.9589 | 0.0 | 0.10 Other | | 0.1079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354040 ave 354040 max 354040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354040 Ave neighs/atom = 177.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.411413374487, Press = 617.066306090838 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 310.20847 -16691.206 0 -16611.051 6640.1928 18719.38 6000 313.80251 -16689.69 0 -16608.606 -3891.6134 18748.121 Loop time of 1848.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.047 ns/day, 513.523 hours/ns, 0.541 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1843.8 | 1843.8 | 1843.8 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.017 | 1.017 | 1.017 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.5867 | 3.5867 | 3.5867 | 0.0 | 0.19 Other | | 0.2904 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354422 ave 354422 max 354422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354422 Ave neighs/atom = 177.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.016828712587, Press = 17.0102827021981 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 313.80251 -16689.69 0 -16608.606 -3891.6134 18748.121 7000 324.11144 -16690.536 0 -16606.788 -3040.4275 18745.399 Loop time of 2033.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.042 ns/day, 564.755 hours/ns, 0.492 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2028.5 | 2028.5 | 2028.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64614 | 0.64614 | 0.64614 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.2437 | 3.2437 | 3.2437 | 0.0 | 0.16 Other | | 0.7473 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353856 ave 353856 max 353856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353856 Ave neighs/atom = 176.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577748535686, Press = 67.9418576446692 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 324.11144 -16690.536 0 -16606.788 -3040.4275 18745.399 8000 315.96896 -16690.965 0 -16609.321 1897.3407 18732.103 Loop time of 2043.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.042 ns/day, 567.624 hours/ns, 0.489 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2040.1 | 2040.1 | 2040.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87119 | 0.87119 | 0.87119 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3638 | 2.3638 | 2.3638 | 0.0 | 0.12 Other | | 0.1323 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353986 ave 353986 max 353986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353986 Ave neighs/atom = 176.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.373884263243, Press = 36.5111607865094 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 315.96896 -16690.965 0 -16609.321 1897.3407 18732.103 9000 313.17055 -16688.376 0 -16607.456 -2134.9787 18744.504 Loop time of 2020.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 561.197 hours/ns, 0.495 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2017.1 | 2017.1 | 2017.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97372 | 0.97372 | 0.97372 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.9739 | 1.9739 | 1.9739 | 0.0 | 0.10 Other | | 0.2468 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354126 ave 354126 max 354126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354126 Ave neighs/atom = 177.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.171415876109, Press = 6.41983370439068 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 313.17055 -16688.376 0 -16607.456 -2134.9787 18744.504 10000 310.53183 -16690.075 0 -16609.837 -6475.4951 18754.746 Loop time of 1970.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 547.252 hours/ns, 0.508 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1967 | 1967 | 1967 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5973 | 0.5973 | 0.5973 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.1758 | 2.1758 | 2.1758 | 0.0 | 0.11 Other | | 0.316 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353538 ave 353538 max 353538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353538 Ave neighs/atom = 176.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.032889692627, Press = 40.8289185978102 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 310.53183 -16690.075 0 -16609.837 -6475.4951 18754.746 11000 309.93975 -16690.047 0 -16609.962 5600.4957 18722.667 Loop time of 1965.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 545.841 hours/ns, 0.509 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1960 | 1960 | 1960 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1162 | 1.1162 | 1.1162 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.88 | 2.88 | 2.88 | 0.0 | 0.15 Other | | 0.9887 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353630 ave 353630 max 353630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353630 Ave neighs/atom = 176.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.983138452388, Press = 34.3639070720613 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 309.93975 -16690.047 0 -16609.962 5600.4957 18722.667 12000 310.35113 -16688.464 0 -16608.272 3803.1895 18728.193 Loop time of 1981.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 550.386 hours/ns, 0.505 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1977.3 | 1977.3 | 1977.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2264 | 1.2264 | 1.2264 | 0.0 | 0.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.5653 | 2.5653 | 2.5653 | 0.0 | 0.13 Other | | 0.2592 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354386 ave 354386 max 354386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354386 Ave neighs/atom = 177.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.676628546338, Press = 11.1582279891806 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 310.35113 -16688.464 0 -16608.272 3803.1895 18728.193 13000 302.22744 -16690.459 0 -16612.366 -1860.2771 18741.6 Loop time of 2143.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 595.284 hours/ns, 0.467 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2137.7 | 2137.7 | 2137.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1174 | 1.1174 | 1.1174 | 0.0 | 0.05 Output | 0.023888 | 0.023888 | 0.023888 | 0.0 | 0.00 Modify | 3.5039 | 3.5039 | 3.5039 | 0.0 | 0.16 Other | | 0.6692 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354152 ave 354152 max 354152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354152 Ave neighs/atom = 177.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236951836168, Press = 11.218521905501 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 302.22744 -16690.459 0 -16612.366 -1860.2771 18741.6 14000 317.41009 -16693.002 0 -16610.986 -1491.6465 18739.911 Loop time of 2007.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 557.509 hours/ns, 0.498 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2002.7 | 2002.7 | 2002.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9491 | 0.9491 | 0.9491 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.2829 | 3.2829 | 3.2829 | 0.0 | 0.16 Other | | 0.06025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353954 ave 353954 max 353954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353954 Ave neighs/atom = 176.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127121067384, Press = 14.8154477522619 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 317.41009 -16693.002 0 -16610.986 -1491.6465 18739.911 15000 317.0344 -16690.959 0 -16609.04 2958.6282 18729.513 Loop time of 1961.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 544.959 hours/ns, 0.510 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1958.5 | 1958.5 | 1958.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77404 | 0.77404 | 0.77404 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0169 | 2.0169 | 2.0169 | 0.0 | 0.10 Other | | 0.5163 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353964 ave 353964 max 353964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353964 Ave neighs/atom = 176.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966052753263, Press = 17.4604143553344 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 317.0344 -16690.959 0 -16609.04 2958.6282 18729.513 16000 319.12507 -16693.607 0 -16611.148 3059.7468 18727.851 Loop time of 1996.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.043 ns/day, 554.537 hours/ns, 0.501 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1984.6 | 1984.6 | 1984.6 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2242 | 1.2242 | 1.2242 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 9.3259 | 9.3259 | 9.3259 | 0.0 | 0.47 Other | | 1.136 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354318 ave 354318 max 354318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354318 Ave neighs/atom = 177.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110104102818, Press = 6.97386517045034 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 319.12507 -16693.607 0 -16611.148 3059.7468 18727.851 17000 312.55507 -16689.179 0 -16608.417 -1605.8328 18742.306 Loop time of 1860.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.046 ns/day, 516.922 hours/ns, 0.537 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1856.4 | 1856.4 | 1856.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81516 | 0.81516 | 0.81516 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.0233 | 3.0233 | 3.0233 | 0.0 | 0.16 Other | | 0.6987 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354354 ave 354354 max 354354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354354 Ave neighs/atom = 177.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984377339159, Press = 4.7953036121301 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 312.55507 -16689.179 0 -16608.417 -1605.8328 18742.306 18000 301.52164 -16691.029 0 -16613.119 -2742.5187 18743.519 Loop time of 1702.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.051 ns/day, 472.980 hours/ns, 0.587 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1698.4 | 1698.4 | 1698.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43594 | 0.43594 | 0.43594 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6005 | 3.6005 | 3.6005 | 0.0 | 0.21 Other | | 0.2882 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353776 ave 353776 max 353776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353776 Ave neighs/atom = 176.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793132375468, Press = 11.2078752215325 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 301.52164 -16691.029 0 -16613.119 -2742.5187 18743.519 19000 309.2596 -16688.312 0 -16608.402 4503.3604 18726.195 Loop time of 1555.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 432.218 hours/ns, 0.643 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.4 | 1551.4 | 1551.4 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79495 | 0.79495 | 0.79495 | 0.0 | 0.05 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 1.7243 | 1.7243 | 1.7243 | 0.0 | 0.11 Other | | 2.114 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353880 ave 353880 max 353880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353880 Ave neighs/atom = 176.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.637726491548, Press = 7.11245306814072 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 309.2596 -16688.312 0 -16608.402 4503.3604 18726.195 20000 317.81506 -16690.958 0 -16608.838 -2013.5262 18742.473 Loop time of 1428.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 396.907 hours/ns, 0.700 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1425.9 | 1425.9 | 1425.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50596 | 0.50596 | 0.50596 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1062 | 2.1062 | 2.1062 | 0.0 | 0.15 Other | | 0.3048 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354174 ave 354174 max 354174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354174 Ave neighs/atom = 177.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.615486887551, Press = -0.583176086176222 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 317.81506 -16690.958 0 -16608.838 -2013.5262 18742.473 21000 313.43352 -16690.947 0 -16609.959 -6498.6504 18754.165 Loop time of 1405.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 390.410 hours/ns, 0.712 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1402.9 | 1402.9 | 1402.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40824 | 0.40824 | 0.40824 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.9232 | 1.9232 | 1.9232 | 0.0 | 0.14 Other | | 0.2648 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354014 ave 354014 max 354014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354014 Ave neighs/atom = 177.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81718890839, Press = 8.10870311262873 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 313.43352 -16690.947 0 -16609.959 -6498.6504 18754.165 22000 315.34089 -16689.609 0 -16608.128 1843.0884 18733.028 Loop time of 1447.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 402.213 hours/ns, 0.691 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1444.1 | 1444.1 | 1444.1 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81669 | 0.81669 | 0.81669 | 0.0 | 0.06 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 2.7306 | 2.7306 | 2.7306 | 0.0 | 0.19 Other | | 0.2856 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353718 ave 353718 max 353718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353718 Ave neighs/atom = 176.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920885634263, Press = 11.394445225186 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 315.34089 -16689.609 0 -16608.128 1843.0884 18733.028 23000 320.93351 -16694.345 0 -16611.419 -1315.8283 18739.275 Loop time of 1545.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 429.301 hours/ns, 0.647 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1542.2 | 1542.2 | 1542.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46032 | 0.46032 | 0.46032 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.627 | 2.627 | 2.627 | 0.0 | 0.17 Other | | 0.2399 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354008 ave 354008 max 354008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354008 Ave neighs/atom = 177.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923580959347, Press = 5.27941664902287 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 320.93351 -16694.345 0 -16611.419 -1315.8283 18739.275 24000 314.91642 -16689.046 0 -16607.675 -2509.0005 18745.028 Loop time of 1525.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 423.813 hours/ns, 0.655 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1523.3 | 1523.3 | 1523.3 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41578 | 0.41578 | 0.41578 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8075 | 1.8075 | 1.8075 | 0.0 | 0.12 Other | | 0.1956 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354080 ave 354080 max 354080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354080 Ave neighs/atom = 177.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80432672591, Press = 6.73469731540701 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 314.91642 -16689.046 0 -16607.675 -2509.0005 18745.028 25000 313.27688 -16688.195 0 -16607.247 2743.8458 18731.51 Loop time of 1474.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.059 ns/day, 409.577 hours/ns, 0.678 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1470.2 | 1470.2 | 1470.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0998 | 1.0998 | 1.0998 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.7477 | 2.7477 | 2.7477 | 0.0 | 0.19 Other | | 0.4034 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353654 ave 353654 max 353654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353654 Ave neighs/atom = 176.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835159096534, Press = 10.9226624142365 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 313.27688 -16688.195 0 -16607.247 2743.8458 18731.51 26000 308.5265 -16690.911 0 -16611.191 5724.5624 18721.594 Loop time of 1456.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.059 ns/day, 404.559 hours/ns, 0.687 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1453.7 | 1453.7 | 1453.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34633 | 0.34633 | 0.34633 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9836 | 1.9836 | 1.9836 | 0.0 | 0.14 Other | | 0.4107 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353962 ave 353962 max 353962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353962 Ave neighs/atom = 176.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973771482793, Press = 4.12007744480115 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 308.5265 -16690.911 0 -16611.191 5724.5624 18721.594 27000 307.26022 -16688.771 0 -16609.378 -228.07354 18738.78 Loop time of 1456.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.059 ns/day, 404.643 hours/ns, 0.686 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1454.4 | 1454.4 | 1454.4 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55379 | 0.55379 | 0.55379 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.5162 | 1.5162 | 1.5162 | 0.0 | 0.10 Other | | 0.2637 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354344 ave 354344 max 354344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354344 Ave neighs/atom = 177.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06674852413, Press = 2.13554487628237 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 307.26022 -16688.771 0 -16609.378 -228.07354 18738.78 28000 305.98643 -16691.036 0 -16611.972 -718.20954 18738.601 Loop time of 1415.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 393.120 hours/ns, 0.707 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1411.6 | 1411.6 | 1411.6 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0021 | 1.0021 | 1.0021 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.4438 | 2.4438 | 2.4438 | 0.0 | 0.17 Other | | 0.2202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353990 ave 353990 max 353990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353990 Ave neighs/atom = 176.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14434358139, Press = 5.81488549540579 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 305.98643 -16691.036 0 -16611.972 -718.20954 18738.601 29000 318.12741 -16690.964 0 -16608.763 2660.9133 18730.051 Loop time of 1289.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 358.127 hours/ns, 0.776 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1286.5 | 1286.5 | 1286.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48218 | 0.48218 | 0.48218 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.948 | 1.948 | 1.948 | 0.0 | 0.15 Other | | 0.288 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354022 ave 354022 max 354022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354022 Ave neighs/atom = 177.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1453332108, Press = 3.3412072549772 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 318.12741 -16690.964 0 -16608.763 2660.9133 18730.051 30000 311.11508 -16689.946 0 -16609.556 -5178.3531 18751.497 Loop time of 1205.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.072 ns/day, 334.841 hours/ns, 0.830 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1202.4 | 1202.4 | 1202.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80508 | 0.80508 | 0.80508 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.8578 | 1.8578 | 1.8578 | 0.0 | 0.15 Other | | 0.3671 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354258 ave 354258 max 354258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354258 Ave neighs/atom = 177.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.146275150324, Press = 0.920878118281533 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 311.11508 -16689.946 0 -16609.556 -5178.3531 18751.497 31000 313.60916 -16687.919 0 -16606.885 -5706.9067 18754.127 Loop time of 1394.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 387.488 hours/ns, 0.717 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1392 | 1392 | 1392 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54076 | 0.54076 | 0.54076 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.8073 | 1.8073 | 1.8073 | 0.0 | 0.13 Other | | 0.6426 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353716 ave 353716 max 353716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353716 Ave neighs/atom = 176.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147410390381, Press = 7.27982687124057 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 313.60916 -16687.919 0 -16606.885 -5706.9067 18754.127 32000 308.65338 -16690.045 0 -16610.292 2875.4503 18730.086 Loop time of 1395.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 387.720 hours/ns, 0.716 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1393 | 1393 | 1393 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6626 | 0.6626 | 0.6626 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.1061 | 2.1061 | 2.1061 | 0.0 | 0.15 Other | | 0.02172 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353440 ave 353440 max 353440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353440 Ave neighs/atom = 176.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155371784075, Press = 5.45574908919665 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 308.65338 -16690.045 0 -16610.292 2875.4503 18730.086 33000 308.82701 -16689.204 0 -16609.406 1011.3718 18735.422 Loop time of 1296.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 360.193 hours/ns, 0.771 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1288.3 | 1288.3 | 1288.3 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1099 | 1.1099 | 1.1099 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 4.7866 | 4.7866 | 4.7866 | 0.0 | 0.37 Other | | 2.541 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354142 ave 354142 max 354142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354142 Ave neighs/atom = 177.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141377101539, Press = 3.42172872468722 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 308.82701 -16689.204 0 -16609.406 1011.3718 18735.422 34000 304.13268 -16689.784 0 -16611.199 784.72196 18735.698 Loop time of 1210.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 336.171 hours/ns, 0.826 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1204.2 | 1204.2 | 1204.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61515 | 0.61515 | 0.61515 | 0.0 | 0.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 5.1782 | 5.1782 | 5.1782 | 0.0 | 0.43 Other | | 0.2244 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353866 ave 353866 max 353866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353866 Ave neighs/atom = 176.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113461794883, Press = 2.61848007117135 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 304.13268 -16689.784 0 -16611.199 784.72196 18735.698 35000 307.07934 -16691.214 0 -16611.868 -3646.4132 18746.682 Loop time of 1164.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 323.510 hours/ns, 0.859 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1162.1 | 1162.1 | 1162.1 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51706 | 0.51706 | 0.51706 | 0.0 | 0.04 Output | 0.040761 | 0.040761 | 0.040761 | 0.0 | 0.00 Modify | 1.5741 | 1.5741 | 1.5741 | 0.0 | 0.14 Other | | 0.3934 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354024 ave 354024 max 354024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354024 Ave neighs/atom = 177.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.074879961752, Press = 3.50116931928266 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 307.07934 -16691.214 0 -16611.868 -3646.4132 18746.682 36000 315.3713 -16690.55 0 -16609.061 3259.3864 18728.707 Loop time of 1093.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 303.764 hours/ns, 0.914 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1089.9 | 1089.9 | 1089.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6689 | 0.6689 | 0.6689 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.5032 | 2.5032 | 2.5032 | 0.0 | 0.23 Other | | 0.5191 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353820 ave 353820 max 353820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353820 Ave neighs/atom = 176.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.999652468218, Press = 6.37883040417752 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 315.3713 -16690.55 0 -16609.061 3259.3864 18728.707 37000 309.16807 -16690.823 0 -16610.937 7279.1287 18717.682 Loop time of 974.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 270.707 hours/ns, 1.026 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 | 972.79 | 972.79 | 972.79 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35939 | 0.35939 | 0.35939 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2305 | 1.2305 | 1.2305 | 0.0 | 0.13 Other | | 0.1678 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354244 ave 354244 max 354244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354244 Ave neighs/atom = 177.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.053980708596, Press = 2.20196442383018 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 309.16807 -16690.823 0 -16610.937 7279.1287 18717.682 38000 310.62462 -16687.274 0 -16607.012 -859.71129 18741.329 Loop time of 934.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 259.451 hours/ns, 1.071 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 932.25 | 932.25 | 932.25 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35384 | 0.35384 | 0.35384 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2665 | 1.2665 | 1.2665 | 0.0 | 0.14 Other | | 0.1552 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354404 ave 354404 max 354404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354404 Ave neighs/atom = 177.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138215424472, Press = 1.06280420028438 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 310.62462 -16687.274 0 -16607.012 -859.71129 18741.329 39000 315.4765 -16691.795 0 -16610.279 -2205.6478 18742.478 Loop time of 992.745 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 275.762 hours/ns, 1.007 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 | 990.22 | 990.22 | 990.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11706 | 0.11706 | 0.11706 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.2833 | 1.2833 | 1.2833 | 0.0 | 0.13 Other | | 1.129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353916 ave 353916 max 353916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353916 Ave neighs/atom = 176.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183767017939, Press = 3.20763676721434 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 315.4765 -16691.795 0 -16610.279 -2205.6478 18742.478 40000 308.66913 -16692.389 0 -16612.631 -1106.5736 18738.906 Loop time of 1099.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 305.427 hours/ns, 0.909 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1097.5 | 1097.5 | 1097.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28577 | 0.28577 | 0.28577 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.4018 | 1.4018 | 1.4018 | 0.0 | 0.13 Other | | 0.3945 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353980 ave 353980 max 353980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353980 Ave neighs/atom = 176.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.217466195446, Press = 2.73159228281181 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 308.66913 -16692.389 0 -16612.631 -1106.5736 18738.906 41000 308.13562 -16688.26 0 -16608.64 -1077.3448 18740.973 Loop time of 1309.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 363.787 hours/ns, 0.764 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1306.9 | 1306.9 | 1306.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67603 | 0.67603 | 0.67603 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6706 | 1.6706 | 1.6706 | 0.0 | 0.13 Other | | 0.416 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354022 ave 354022 max 354022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354022 Ave neighs/atom = 177.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.160419239668, Press = 4.35009899614612 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 308.13562 -16688.26 0 -16608.64 -1077.3448 18740.973 42000 299.45667 -16693.114 0 -16615.737 6090.9076 18718.983 Loop time of 1318.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 366.193 hours/ns, 0.759 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1315.4 | 1315.4 | 1315.4 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61039 | 0.61039 | 0.61039 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.6537 | 1.6537 | 1.6537 | 0.0 | 0.13 Other | | 0.6768 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353928 ave 353928 max 353928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353928 Ave neighs/atom = 176.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.11571508352, Press = 4.36807545360805 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 299.45667 -16693.114 0 -16615.737 6090.9076 18718.983 43000 318.76209 -16691.434 0 -16609.069 1548.8685 18732.501 Loop time of 1304.51 on 1 procs for 1000 steps with 2 2000 atoms Performance: 0.066 ns/day, 364.818 hours/ns, 0.761 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1311 | 1311 | 1311 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59042 | 0.59042 | 0.59042 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.4411 | 1.4411 | 1.4411 | 0.0 | 0.11 Other | | 0.287 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353852 ave 353852 max 353852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353852 Ave neighs/atom = 176.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54161238571, Press = 4.57718671986461 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 328.11969 -16685.009 0 -16600.226 1696.2994 18736.469 44000 326.20167 -16681.522 0 -16597.235 -2383.762 18749.193 Loop time of 1213.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 337.145 hours/ns, 0.824 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1211.6 | 1211.6 | 1211.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48111 | 0.48111 | 0.48111 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.3946 | 1.3946 | 1.3946 | 0.0 | 0.11 Other | | 0.295 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353754 ave 353754 max 353754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353754 Ave neighs/atom = 176.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554481097587, Press = 3.57665520250141 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 326.20167 -16681.522 0 -16597.235 -2383.762 18749.193 45000 332.0554 -16684.289 0 -16598.489 3939.4171 18731.062 Loop time of 1090.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 302.801 hours/ns, 0.917 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1087.3 | 1087.3 | 1087.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76773 | 0.76773 | 0.76773 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.7312 | 1.7312 | 1.7312 | 0.0 | 0.16 Other | | 0.2421 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353542 ave 353542 max 353542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353542 Ave neighs/atom = 176.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484407413696, Press = 2.95213336764518 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 332.0554 -16684.289 0 -16598.489 3939.4171 18731.062 46000 328.19827 -16685.265 0 -16600.461 -5103.532 18754.348 Loop time of 1071.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 297.513 hours/ns, 0.934 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1068.9 | 1068.9 | 1068.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72716 | 0.72716 | 0.72716 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.0177 | 1.0177 | 1.0177 | 0.0 | 0.10 Other | | 0.3807 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353852 ave 353852 max 353852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353852 Ave neighs/atom = 176.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434168143128, Press = 5.33576666737349 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 328.19827 -16685.265 0 -16600.461 -5103.532 18754.348 47000 339.37828 -16683.889 0 -16596.197 1282.1459 18738.366 Loop time of 1071.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 297.562 hours/ns, 0.934 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1068.6 | 1068.6 | 1068.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63578 | 0.63578 | 0.63578 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7242 | 1.7242 | 1.7242 | 0.0 | 0.16 Other | | 0.3103 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353578 ave 353578 max 353578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353578 Ave neighs/atom = 176.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409256012736, Press = 2.0404378397771 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 339.37828 -16683.889 0 -16596.197 1282.1459 18738.366 48000 335.3565 -16688.169 0 -16601.516 2780.4327 18731.974 Loop time of 1365.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 379.269 hours/ns, 0.732 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1363.2 | 1363.2 | 1363.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36643 | 0.36643 | 0.36643 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.3557 | 1.3557 | 1.3557 | 0.0 | 0.10 Other | | 0.482 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353890 ave 353890 max 353890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353890 Ave neighs/atom = 176.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382135476904, Press = 4.51494057771776 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 335.3565 -16688.169 0 -16601.516 2780.4327 18731.974 49000 338.65314 -16683.928 0 -16596.423 -6446.6479 18758.853 Loop time of 1491.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 414.354 hours/ns, 0.670 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1488.3 | 1488.3 | 1488.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7112 | 0.7112 | 0.7112 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.3612 | 2.3612 | 2.3612 | 0.0 | 0.16 Other | | 0.3113 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354094 ave 354094 max 354094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354094 Ave neighs/atom = 177.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391268168748, Press = 1.42271105442722 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 338.65314 -16683.928 0 -16596.423 -6446.6479 18758.853 50000 325.54601 -16686.124 0 -16602.006 12098.922 18707.607 Loop time of 1506.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 418.487 hours/ns, 0.664 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1503.2 | 1503.2 | 1503.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25687 | 0.25687 | 0.25687 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.3091 | 2.3091 | 2.3091 | 0.0 | 0.15 Other | | 0.7709 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353388 ave 353388 max 353388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353388 Ave neighs/atom = 176.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362502561632, Press = 2.89052399544286 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 325.54601 -16686.124 0 -16602.006 12098.922 18707.607 51000 332.19573 -16686.464 0 -16600.627 -2695.9557 18747.23 Loop time of 1487.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 413.179 hours/ns, 0.672 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1484.3 | 1484.3 | 1484.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65958 | 0.65958 | 0.65958 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.8776 | 1.8776 | 1.8776 | 0.0 | 0.13 Other | | 0.5684 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354450 ave 354450 max 354450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354450 Ave neighs/atom = 177.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355504246388, Press = 3.61289039022265 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 332.19573 -16686.464 0 -16600.627 -2695.9557 18747.23 52000 340.683 -16686.589 0 -16598.56 -801.4501 18742.375 Loop time of 1443.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 401.073 hours/ns, 0.693 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1440.7 | 1440.7 | 1440.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52116 | 0.52116 | 0.52116 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.1408 | 2.1408 | 2.1408 | 0.0 | 0.15 Other | | 0.4743 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353710 ave 353710 max 353710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353710 Ave neighs/atom = 176.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.283028477765, Press = 2.43759795673605 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 340.683 -16686.589 0 -16598.56 -801.4501 18742.375 53000 335.92137 -16687.963 0 -16601.164 3181.0985 18730.999 Loop time of 1602.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 445.094 hours/ns, 0.624 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1598.7 | 1598.7 | 1598.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64304 | 0.64304 | 0.64304 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5976 | 2.5976 | 2.5976 | 0.0 | 0.16 Other | | 0.3557 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353936 ave 353936 max 353936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353936 Ave neighs/atom = 176.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259631687429, Press = 4.0756012352066 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 335.92137 -16687.963 0 -16601.164 3181.0985 18730.999 54000 334.96362 -16685.37 0 -16598.819 -6479.2392 18758.099 Loop time of 1673.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.052 ns/day, 464.963 hours/ns, 0.597 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1670.5 | 1670.5 | 1670.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78115 | 0.78115 | 0.78115 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.0406 | 2.0406 | 2.0406 | 0.0 | 0.12 Other | | 0.5413 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354206 ave 354206 max 354206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354206 Ave neighs/atom = 177.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301661769091, Press = 2.72944365647997 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 334.96362 -16685.37 0 -16598.819 -6479.2392 18758.099 55000 338.37314 -16681.537 0 -16594.105 9071.4809 18719.125 Loop time of 1879.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.046 ns/day, 522.037 hours/ns, 0.532 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1875.5 | 1875.5 | 1875.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67085 | 0.67085 | 0.67085 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.7168 | 2.7168 | 2.7168 | 0.0 | 0.14 Other | | 0.4329 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353484 ave 353484 max 353484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353484 Ave neighs/atom = 176.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326494313105, Press = 2.16181753333723 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 338.37314 -16681.537 0 -16594.105 9071.4809 18719.125 56000 332.59119 -16687.076 0 -16601.138 -7591.9692 18760.49 Loop time of 1944.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 540.083 hours/ns, 0.514 timesteps/s 24.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1939.9 | 1939.9 | 1939.9 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75674 | 0.75674 | 0.75674 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.2465 | 3.2465 | 3.2465 | 0.0 | 0.17 Other | | 0.408 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353960 ave 353960 max 353960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353960 Ave neighs/atom = 176.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377834371149, Press = 6.20703729774225 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 332.59119 -16687.076 0 -16601.138 -7591.9692 18760.49 57000 328.00249 -16684.769 0 -16600.016 -1364.5513 18744.383 Loop time of 1907.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.045 ns/day, 529.797 hours/ns, 0.524 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1903 | 1903 | 1903 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77833 | 0.77833 | 0.77833 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.0098 | 3.0098 | 3.0098 | 0.0 | 0.16 Other | | 0.478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353518 ave 353518 max 353518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353518 Ave neighs/atom = 176.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375605758444, Press = 1.00476642572593 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 328.00249 -16684.769 0 -16600.016 -1364.5513 18744.383 58000 330.33912 -16683.992 0 -16598.636 583.17427 18739.58 Loop time of 1898.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.045 ns/day, 527.480 hours/ns, 0.527 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.5 | 1894.5 | 1894.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8178 | 0.8178 | 0.8178 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5114 | 2.5114 | 2.5114 | 0.0 | 0.13 Other | | 1.085 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353702 ave 353702 max 353702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353702 Ave neighs/atom = 176.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31362263286, Press = 3.84320020990726 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 330.33912 -16683.992 0 -16598.636 583.17427 18739.58 59000 325.15979 -16688.498 0 -16604.48 -2769.8216 18745.912 Loop time of 1824.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.047 ns/day, 506.818 hours/ns, 0.548 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1822 | 1822 | 1822 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63781 | 0.63781 | 0.63781 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.6773 | 1.6773 | 1.6773 | 0.0 | 0.09 Other | | 0.2005 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353764 ave 353764 max 353764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353764 Ave neighs/atom = 176.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280037207, Press = 2.3855500882702 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 325.15979 -16688.498 0 -16604.48 -2769.8216 18745.912 60000 336.89722 -16683.884 0 -16596.832 4290.1043 18730.51 Loop time of 1775.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 493.255 hours/ns, 0.563 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1772.9 | 1772.9 | 1772.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51108 | 0.51108 | 0.51108 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7436 | 1.7436 | 1.7436 | 0.0 | 0.10 Other | | 0.5425 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353782 ave 353782 max 353782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353782 Ave neighs/atom = 176.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.239036563583, Press = 3.43093797672287 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 336.89722 -16683.884 0 -16596.832 4290.1043 18730.51 61000 340.57277 -16683.72 0 -16595.719 -6747.6249 18759.881 Loop time of 1765.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 490.352 hours/ns, 0.566 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1759.4 | 1759.4 | 1759.4 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79182 | 0.79182 | 0.79182 | 0.0 | 0.04 Output | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.01 Modify | 3.5815 | 3.5815 | 3.5815 | 0.0 | 0.20 Other | | 1.377 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353952 ave 353952 max 353952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353952 Ave neighs/atom = 176.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249531526717, Press = 3.069791008696 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 340.57277 -16683.72 0 -16595.719 -6747.6249 18759.881 62000 329.49043 -16685.488 0 -16600.351 4853.189 18727.235 Loop time of 1609.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 447.112 hours/ns, 0.621 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1607 | 1607 | 1607 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64411 | 0.64411 | 0.64411 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5934 | 1.5934 | 1.5934 | 0.0 | 0.10 Other | | 0.3389 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353514 ave 353514 max 353514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353514 Ave neighs/atom = 176.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296388046712, Press = 1.35851020902234 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 329.49043 -16685.488 0 -16600.351 4853.189 18727.235 63000 340.43512 -16683.467 0 -16595.501 420.65281 18741.324 Loop time of 1612.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 447.830 hours/ns, 0.620 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606.9 | 1606.9 | 1606.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55144 | 0.55144 | 0.55144 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.3482 | 3.3482 | 3.3482 | 0.0 | 0.21 Other | | 1.367 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354152 ave 354152 max 354152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354152 Ave neighs/atom = 177.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337007843036, Press = 4.9569932774658 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 340.43512 -16683.467 0 -16595.501 420.65281 18741.324 64000 328.10355 -16683.652 0 -16598.873 -3053.1827 18749.868 Loop time of 1492.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 414.528 hours/ns, 0.670 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1487.4 | 1487.4 | 1487.4 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58362 | 0.58362 | 0.58362 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.2084 | 2.2084 | 2.2084 | 0.0 | 0.15 Other | | 2.068 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353662 ave 353662 max 353662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353662 Ave neighs/atom = 176.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334437692152, Press = 1.64443811434884 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 328.10355 -16683.652 0 -16598.873 -3053.1827 18749.868 65000 321.52969 -16684.112 0 -16601.031 5911.8548 18725.372 Loop time of 1389.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 385.937 hours/ns, 0.720 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1385.8 | 1385.8 | 1385.8 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87655 | 0.87655 | 0.87655 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2082 | 2.2082 | 2.2082 | 0.0 | 0.16 Other | | 0.4653 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353520 ave 353520 max 353520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353520 Ave neighs/atom = 176.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332374020647, Press = 3.61356122696723 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 321.52969 -16684.112 0 -16601.031 5911.8548 18725.372 66000 335.35762 -16684.689 0 -16598.035 -3450.9069 18750.499 Loop time of 1287.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 357.720 hours/ns, 0.777 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1285.3 | 1285.3 | 1285.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.356 | 0.356 | 0.356 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8308 | 1.8308 | 1.8308 | 0.0 | 0.14 Other | | 0.3186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354102 ave 354102 max 354102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354102 Ave neighs/atom = 177.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369639085461, Press = 1.73856406702001 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 335.35762 -16684.689 0 -16598.035 -3450.9069 18750.499 67000 350.03455 -16687.568 0 -16597.122 1463.494 18736.7 0 -16618.235 7998.7242 18713.546 Loop time of 1188.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 330.120 hours/ns, 0.841 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1186.5 | 1186.5 | 1186.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22068 | 0.22068 | 0.22068 | 0.0 | 0.02 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 1.5034 | 1.5034 | 1.5034 | 0.0 | 0.13 Other | | 0.2561 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354616 ave 354616 max 354616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354616 Ave neighs/atom = 177.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785130210231, Press = 0.388094594700867 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 294.87035 -16694.427 0 -16618.235 7998.7242 18713.546 68000 292.84252 -16696.011 0 -16620.343 5781.4458 18718.31 Loop time of 1160.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 322.333 hours/ns, 0.862 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1157.8 | 1157.8 | 1157.8 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56644 | 0.56644 | 0.56644 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6652 | 1.6652 | 1.6652 | 0.0 | 0.14 Other | | 0.395 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354560 ave 354560 max 354560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354560 Ave neighs/atom = 177.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796334003703, Press = 1.68690336268664 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 292.84252 -16696.011 0 -16620.343 5781.4458 18718.31 69000 297.54388 -16693.634 0 -16616.751 -458.2772 18736.17 Loop time of 1127.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.077 ns/day, 313.192 hours/ns, 0.887 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1125.5 | 1125.5 | 1125.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48968 | 0.48968 | 0.48968 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.1981 | 1.1981 | 1.1981 | 0.0 | 0.11 Other | | 0.3214 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354530 ave 354530 max 354530 min Histogram6 Ave neighs/atom = 176.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420444424483, Press = 0.501938589624862 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 332.2032 -16684.42 0 -16598.582 1123.3049 18738.186 70000 325.64839 -16683.918 0 -16599.774 4715.8977 18728.516 Loop time of 1102.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 306.330 hours/ns, 0.907 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1100.5 | 1100.5 | 1100.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46655 | 0.46655 | 0.46655 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6939 | 1.6939 | 1.6939 | 0.0 | 0.15 Other | | 0.09017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353700 ave 353700 max 353700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353700 Ave neighs/atom = 176.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403178247754, Press = 4.34324331801539 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 325.64839 -16683.918 0 -16599.774 4715.8977 18728.516 71000 337.74873 -16685.207 0 -16597.936 -4055.8795 18751.846 Loop time of 1111.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 308.648 hours/ns, 0.900 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1109 | 1109 | 1109 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5481 | 0.5481 | 0.5481 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2142 | 1.2142 | 1.2142 | 0.0 | 0.11 Other | | 0.4117 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354014 ave 354014 max 354014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354014 Ave neighs/atom = 177.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427206802835, Press = 1.21416432763294 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 337.74873 -16685.207 0 -16597.936 -4055.8795 18751.846 72000 347.93897 -16685.625 0 -16595.72 3868.1481 18730.747 Loop time of 1057.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.082 ns/day, 293.838 hours/ns, 0.945 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1055.7 | 1055.7 | 1055.7 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39271 | 0.39271 | 0.39271 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4096 | 1.4096 | 1.4096 | 0.0 | 0.13 Other | | 0.2772 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353498 ave 353498 max 353498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353498 Ave neighs/atom = 176.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439900413419, Press = 2.50564485317756 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 347.93897 -16685.625 0 -16595.72 3868.1481 18730.747 73000 330.14697 -16685.238 0 -16599.931 -3947.4525 18751.28 Loop time of 922.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 256.348 hours/ns, 1.084 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 921.3 | 921.3 | 921.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31736 | 0.31736 | 0.31736 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1335 | 1.1335 | 1.1335 | 0.0 | 0.12 Other | | 0.1018 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353898 ave 353898 max 353898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353898 Ave neighs/atom = 176.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477220546971, Press = 3.00246004714225 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 330.14697 -16685.238 0 -16599.931 -3947.4525 18751.28 74000 341.54609 -16686.456 0 -16598.203 5630.7213 18725.706 Loop time of 852.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.101 ns/day, 236.929 hours/ns, 1.172 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 851.14 | 851.14 | 851.14 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51349 | 0.51349 | 0.51349 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.1137 | 1.1137 | 1.1137 | 0.0 | 0.13 Other | | 0.1788 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353648 ave 353648 max 353648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353648 Ave neighs/atom = 176.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.492637745286, Press = 0.787148737963494 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 341.54609 -16686.456 0 -16598.203 5630.7213 18725.706 75000 329.43521 -16686.194 0 -16601.071 -2133.8257 18745.755 Loop time of 825.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.105 ns/day, 229.213 hours/ns, 1.212 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 823.44 | 823.44 | 823.44 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5135 | 0.5135 | 0.5135 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.0472 | 1.0472 | 1.0472 | 0.0 | 0.13 Other | | 0.1667 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354110 ave 354110 max 354110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354110 Ave neighs/atom = 177.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498266864679, Press = 4.77856062399069 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 329.43521 -16686.194 0 -16601.071 -2133.8257 18745.755 76000 329.57003 -16682.316 0 -16597.158 -2978.8143 18750.342 Loop time of 779.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.111 ns/day, 216.435 hours/ns, 1.283 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 777.29 | 777.29 | 777.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4357 | 0.4357 | 0.4357 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1811 | 1.1811 | 1.1811 | 0.0 | 0.15 Other | | 0.2562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353688 ave 353688 max 353688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353688 Ave neighs/atom = 176.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459622628954, Press = 1.52908234739148 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 329.57003 -16682.316 0 -16597.158 -2978.8143 18750.342 77000 319.50014 -16685.062 0 -16602.506 5944.308 18724.721 Loop time of 730.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.118 ns/day, 202.936 hours/ns, 1.369 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.3 | 729.3 | 729.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28635 | 0.28635 | 0.28635 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.75065 | 0.75065 | 0.75065 | 0.0 | 0.10 Other | | 0.2316 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353530 ave 353530 max 353530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Totve 354314 max 354314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354314 Ave neighs/atom = 177.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774592010875, Press = 0.251512760841387 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 293.72516 -16696.134 0 -16620.238 -3617.8191 18743.014 78000 289.29424 -16694.302 0 -16619.551 -5621.3976 18749.092 Loop time of 646.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 179.561 hours/ns, 1.547 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.23 | 645.23 | 645.23 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22713 | 0.22713 | 0.22713 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.86133 | 0.86133 | 0.86133 | 0.0 | 0.13 Other | | 0.09662 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354126 ave 354126 max 354126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354126 Ave neighs/atom = 177.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78451037881, Press = -0.697252386851189 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 289.29424 -16694.302 0 -16619.551 -5621.3976 18749.092 79000 291.97216 -16696.122 0 -16620.679 -5358.6662 18747.644 Loop time of 605.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.285 hours/ns, 1.651 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.72 | 604.72 | 604.72 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.82728 | 0.82728 | 0.82728 | 0.0 | 0.14 Other | | 0.1412 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353902 ave 353902 max 353902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353902 Ave neighs/atom = 176.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802556890585, Press = -1.46194231635886 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 291.97216 -16696.122 0 -16620.679 -5358.6662 18747.644 80000 293.08871 -16693.244 0 -16617.513 -777.82934 18737.122 Loop time of 616.929 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 171.369 hours/ns, 1.621 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.69 | 615.69 | 615.69 | 0.0 | 99.80 Neigh |.4535 | 0.4535 | 0.4535 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.57895 | 0.57895 | 0.57895 | 0.0 | 0.10 Other | | 0.1664 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353884 ave 353884 max 353884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353884 Ave neighs/atom = 176.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478964625796, Press = 2.3694210428192 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 330.13269 -16685.188 0 -16599.885 -1737.327 18745.404 81000 340.15839 -16682.681 0 -16594.787 100.34591 18742.343 Loop time of 602.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.406 hours/ns, 1.659 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 601.52 | 601.52 | 601.52 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3054 | 0.3054 | 0.3054 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.67021 | 0.67021 | 0.67021 | 0.0 | 0.11 Other | | 0.1631 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353722 ave 353722 max 353722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353722 Ave neighs/atom = 176.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482712629812, Press = 2.24701983748336 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 340.15839 -16682.681 0 -16594.787 100.34591 18742.343 82000 333.30074 -16686.661 0 -16600.539 -995.86748 18742.332 Loop time of 557.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 154.802 hours/ns, 1.794 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.18 | 556.18 | 556.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28456 | 0.28456 | 0.28456 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.73817 | 0.73817 | 0.73817 | 0.0 | 0.13 Other | | 0.08097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353650 ave 353650 max 353650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353650 Ave neighs/atom = 176.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514516631609, Press = 1.80250798731642 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 333.30074 -16686.661 0 -16600.539 -995.86748 18742.332 83000 338.40719 -16685.354 013 4686.5592 18720.53 83000 290.39709 -16695.416 0 -16620.38 2846.1749 18726.333 Loop time of 524.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.577 hours/ns, 1.908 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.02 | 523.02 | 523.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25157 | 0.25157 | 0.25157 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.71911 | 0.71911 | 0.71911 | 0.0 | 0.14 Other | | 0.08442 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354658 ave 354658 max 354658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354658 Ave neighs/atom = 177.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785706147067, Press = 0.45209532869053 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 290.39709 -16695.416 0 -16620.38 2846.1749 18726.333 84000 290.88811 -16697.347 0 -16622.184 231.79276 18732.105 Loop time of 493.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.093 hours/ns, 2.026 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.48 | 492.48 | 492.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.75222 | 0.75222 | 0.75222 | 0.0 | 0.15 Other | | 0.1333 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774816791145, Press = 0.539980414360821 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 290.88811 -16697.347 0 -16622.184 231.79276 18732.105 85000 300.98478 -16694.021 0 -16616.249 -4107.0502 18745.898 Loop time of 488.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.677 hours/ns, 2.047 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.38 | 487.38 | 487.38 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.61562 | 0.61562 | 0.61562 | 0.0 | 0.13 Other | | 0.227 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354322 ave 354322 max 354322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354322 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783841008612, Press = 0.48910238839277 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 300.98478 -16694.021 0 -16616.249 -4107.0502 18745.898 86000 295.41722 -16696.348 0 -16620.015 -10314.394 18761.368 Loop time of 501.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.256 hours/ns, 1.995 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.31 | 500.31 | 500.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23915 | 0.23915 | 0.23915 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58659 | 0.58659 | 0.58659 | 0.0 | 0.12 Other | | 0.186 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354002 ave 354002 max 354002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354002 Ave neighs/atom = 177.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817721094265, Press = -0.133836238238826 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 295.41722 -16696.348 0 -16620.015 -10314.394 18761.368 87000 289.40081 -16694.373 0 -16619.594 -4380.5586 18745.859 Loop time of 500.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.960 hours/ns, 1.999 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.03 | 499.03 | 499.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27379 | 0.27379 | 0.27379 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.77858 | 0.77858 | 0.77858 | 0.0 | 0.16 Other | | 0.178 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353660 ave 353660 max 353660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353660 Ave neighs/atom = 176.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825637360968, Press = -0.577212804502387 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 289.40081 -16694.373 0 -16619.594 -4380.5586 18745.859 88000 298.70727 -16694.598 0 -16617.414 1134.9886 18731.182 Loop time of 492.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.899 hours/ns, 2.029 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.75 | 491.75 | 491..0 | 0.00 Comm | 0.20327 | 0.20327 | 0.20327 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.75864 | 0.75864 | 0.75864 | 0.0 | 0.16 Other | | 0.1218 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353906 ave 353906 max 353906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353906 Ave neighs/atom = 176.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448477042815, Press = 2.36428743772625 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 332.17485 -16684.809 0 -16598.978 168.5739 18740.165 89000 345.01552 -16684.197 0 -16595.048 -1388.1312 18745.613 Loop time of 485.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.963 hours/ns, 2.058 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.98 | 484.98 | 484.98 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19094 | 0.19094 | 0.19094 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.61788 | 0.61788 | 0.61788 | 0.0 | 0.13 Other | | 0.07685 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353924 ave 353924 max 353924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353924 Ave neighs/atom = 176.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462311729857, Press = 1.85970074507704 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 345.01552 -16684.197 0 -16595.048 -1388.1312 18745.613 90000 333.19162 -16686.948 0 -16600.854 2005.3748 18734.309 Loop time of 491.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.416 hours/ns, 2.036 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.09 | 490.09 | 490.09 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24439 | 0.24439 | 0.24439 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.68167 | 0.68167 | 0.68167 | 0.0 | 0.14 Other | | 0.08074 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353614 ave 353614 max 353614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353614 Ave neighs/atom = 176.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48356501832, Press = 1.54686294360594 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 333.19162 -16686.948 0 -16600.854 2005.3748 18734.309 91000 338.916692.725 0 -16616.954 7340.8424 18715.607 91000 293.50173 -16695.946 0 -16620.108 5567.9205 18718.947 Loop time of 495.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.696 hours/ns, 2.017 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495 | 495 | 495 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.50237 | 0.50237 | 0.50237 | 0.0 | 0.10 Other | | 0.03959 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354542 ave 354542 max 354542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354542 Ave neighs/atom = 177.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913691945639, Press = 1.55978463445625 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 293.50173 -16695.946 0 -16620.108 5567.9205 18718.947 92000 291.36804 -16695.786 0 -16620.499 -2161.5456 18739.066 Loop time of 504.573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.159 hours/ns, 1.982 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.8 | 503.8 | 503.8 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.03 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.50453 | 0.50453 | 0.50453 | 0.0 | 0.10 Other | | 0.1006 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354600 ave 354600 max 354600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354600 Ave neighs/atom = 177.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895803967717, Press = 0.862358787007569 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 291.36804 -16695.786 0 -16620.499 -2161.5456 18739.066 93000 292.42919 -16696.772 0 -16621.21 -1805.9562 18738.066 Loop time of 482.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.970 hours/ns, 2.073 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.21 | 481.21 | 481.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.76725 | 0.76725 | 0.76725 | 0.0 | 0.16 Other | | 0.1167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354224 ave 354224 max 354224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354224 Ave neighs/atom = 177.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89624758223, Press = -0.0163457643570918 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 292.42919 -16696.772 0 -16621.21 -1805.9562 18738.066 94000 289.6291 -16693.872 0 -16619.035 -3604.8787 18744.3 Loop time of 444.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.495 hours/ns, 2.249 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 | 443.77 | 443.77 | 443.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.59215 | 0.59215 | 0.59215 | 0.0 | 0.13 Other | | 0.03936 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354194 ave 354194 max 354194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354194 Ave neighs/atom = 177.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865019631584, Press = -0.10960798894531 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 289.6291 -16693.872 0 -16619.035 -3604.8787 18744.3 95000 280.72632 -16694.965 0 -16622.428 -5660.0703 18748.745 Loop time of 443.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.203 hours/ns, 2.255 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 | 442.73 | 442.73 | 442.73 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071855 | 0.071855 | 0.071855 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56325 | 0.56325 | 0.56325 | 0.0 | 0.13 Other | | 0.1615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353930 ave 353930 max 353930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353930 Ave neighs/atom = 176.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86342824171, Press = -0.48303997281692 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 280.72632 -16694.965 0 -16622.428 -5660.0703 18748.745 96000 295.62477 -16694.918 0 -16618.531 -505.20141 18735.61 Loop time of 444.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.427 hours/ns, 2.251 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 | 443.37 | 443.37 | 443.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21034 | 0.21034 | 0.21034 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.52184 | 0.52184 | 0.52184 | 0.0 | 0.12 Other | | 0.2347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353996 ave 353996 max 353996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353996 Ave neighs/atom = 176.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852049554083, Press = -1.77102427589621 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 295.62477 -16694.918 0 -16618.531 -505.20141 18735.61 97000 291.1303 -16695.238 0 -16620.012 5232.0307 18719.895 Loop time of 443.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.069 hours/ns, 2.257 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 | 442.31 | 442.31 | 442.31 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20217 | 0.20217 | 0.20217 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.436 | 0.436 | 0.436 | 0.0 | 0.10 Other | | 0.1003 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354130 ave 354130 max 354130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354130 Ave neighs/atom = 177.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863526985448, Press = -0.621380523888244 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 291.1303 -16695.238 0 -16620.012 5232.0307 18719.895 98000 306.12797 -16696.674 0 -16617.573 3999.4076 18723.247 Loop time of 444.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.516 hours/ns, 2.249 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 | 443.87 | 443.87 | 443.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54689 | 0.54689 | 0.54689 | 0.0 | 0.12 Other | | 0.1166 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354442 ave 354442 max 354442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354442 Ave neighs/atom = 177.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860585358227, Press = 0.139748810435616 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 306.12797 -16696.674 0 -16617.573 3999.4076 18723.247 99000 292.53989 -16695.52 0 -16619.93 1645.7037 18729.602 Loop time of 439.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 122.121 hours/ns, 2.275 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 | 438.67 | 438.67 | 438.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.66368 | 0.66368 | 0.66368 | 0.0 | 0.15 Other | | 0.1164 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354544 ave 354544 max 354544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354544 Ave neighs/atom = 177.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868122317343, Press = 0.250241028076932 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 292.53989 -16695.52 0 -16619.93 1645.7037 18729.602 100000 290.62208 -16695.028 0 -16619.933 153.34022 18733.612 Loop time of 436.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.162 hours/ns, 2.293 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 | 435.21 | 435.21 | 435.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59024 | 0.59024 | 0.59024 | 0.0 | 0.14 Other | | 0.1615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354300 ave 354300 max 354300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354300 Ave neighs/atom = 177.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903423901234, Press = 0.582778995505626 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 290.62208 -16695.028 0 -16619.933 153.34022 18733.612 101000 289.03039 -16691.689 0 -16617.007 -4366.4506 18747.478 Loop time of 436.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.253 hours/ns, 2.291 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 | 435.84 | 435.84 | 435.84 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41489 | 0.41489 | 0.41489 | 0.0 | 0.10 Other | | 0.1004 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354186 ave 354186 max 354186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354186 Ave neighs/atom = 177.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918479578948, Press = 1.04299118709266 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 289.03039 -16691.689 0 -16617.007 -4366.4506 18747.478 102000 297.85107 -16696.942 0 -16619.98 -8433.8595 18755.526 Loop time of 385.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.146 hours/ns, 2.593 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 | 384.94 | 384.94 | 384.94 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57323 | 0.57323 | 0.57323 | 0.0 | 0.15 Other | | 0.0507 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353820 ave 353820 max 353820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353820 Ave neighs/atom = 176.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944681558146, Press = 0.0519496128800348 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 297.85107 -16696.942 0 -16619.98 -8433.8595 18755.526 103000 299.51004 -16696.117 0 -16618.726 -5016.3125 18747.2 Loop time of 384.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.717 hours/ns, 2.603 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 | 383.56 | 383.56 | 383.56 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.44184 | 0.44184 | 0.44184 | 0.0 | 0.12 Other | | 0.05468 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353824 ave 353824 max 353824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353824 Ave neighs/atom = 176.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941615362885, Press = -0.63923481423048 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 299.51004 -16696.117 0 -16618.726 -5016.3125 18747.2 104000 288.90386 -16696.807 0 -16622.157 -277.99469 18733.564 Loop time of 383.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.498 hours/ns, 2.608 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 | 382.7 | 382.7 | 382.7 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48201 | 0.48201 | 0.48201 | 0.0 | 0.13 Other | | 0.05055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354060 ave 354060 max 354060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354060 Ave neighs/atom = 177.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921446424587, Press = -0.523610572244647 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 288.90386 -16696.807 0 -16622.157 -277.99469 18733.564 105000 298.64778 -16697.191 0 -16620.023 3343.0803 18724.253 Loop time of 387.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.644 hours/ns, 2.581 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 | 386.76 | 386.76 | 386.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.5489 | 0.5489 | 0.5489 | 0.0 | 0.14 Other | | 0.06714 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354320 ave 354320 max 354320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354320 Ave neighs/atom = 177.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913315810619, Press = -0.149297896278689 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 298.64778 -16697.191 0 -16620.023 3343.0803 18724.253 106000 299.3507 -16694.555 0 -16617.205 5434.3502 18720.32 Loop time of 385.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.222 hours/ns, 2.591 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 | 385.13 | 385.13 | 385.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.62199 | 0.62199 | 0.62199 | 0.0 | 0.16 Other | | 0.1162 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354504 ave 354504 max 354504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354504 Ave neighs/atom = 177.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8948444834, Press = 0.488618743311924 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 299.3507 -16694.555 0 -16617.205 5434.3502 18720.32 107000 286.06441 -16695.013 0 -16621.096 2939.4019 18726.129 Loop time of 385.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.211 hours/ns, 2.591 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 | 385.21 | 385.21 | 385.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.47896 | 0.47896 | 0.47896 | 0.0 | 0.12 Other | | 0.1367 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354438 ave 354438 max 354438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354438 Ave neighs/atom = 177.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897829372311, Press = 2.01147487163745 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 286.06441 -16695.013 0 -16621.096 2939.4019 18726.129 108000 293.6504 -16694.859 0 -16618.982 -2890.624 18742.017 Loop time of 385.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.122 hours/ns, 2.593 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 | 384.87 | 384.87 | 384.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47909 | 0.47909 | 0.47909 | 0.0 | 0.12 Other | | 0.0997 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354456 ave 354456 max 354456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354456 Ave neighs/atom = 177.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905827431503, Press = 0.829516379117215 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 293.6504 -16694.859 0 -16618.982 -2890.624 18742.017 109000 289.67833 -16697.689 0 -16622.839 -3614.043 18742.287 Loop time of 353.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.081 hours/ns, 2.832 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 | 352.32 | 352.32 | 352.32 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16878 | 0.16878 | 0.16878 | 0.0 | 0.05 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.51181 | 0.51181 | 0.51181 | 0.0 | 0.14 Other | | 0.09548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354178 ave 354178 max 354178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354178 Ave neighs/atom = 177.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899642330315, Press = 0.309122937123353 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 289.67833 -16697.689 0 -16622.839 -3614.043 18742.287 110000 290.3607 -16694.699 0 -16619.673 -5251.2085 18748.125 Loop time of 341.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.871 hours/ns, 2.928 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 | 340.96 | 340.96 | 340.96 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35657 | 0.35657 | 0.35657 | 0.0 | 0.10 Other | | 0.06682 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354102 ave 354102 max 354102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354102 Ave neighs/atom = 177.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891532818467, Press = -0.148316827557871 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 290.3607 -16694.699 0 -16619.673 -5251.2085 18748.125 111000 287.6843 -16696.378 0 -16622.043 -2824.8111 18740.613 Loop time of 341.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.946 hours/ns, 2.926 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 | 341.27 | 341.27 | 341.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058559 | 0.058559 | 0.058559 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.40945 | 0.40945 | 0.40945 | 0.0 | 0.12 Other | | 0.06692 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353840 ave 353840 max 353840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353840 Ave neighs/atom = 176.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866959787785, Press = -0.393228427454576 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 287.6843 -16696.378 0 -16622.043 -2824.8111 18740.613 112000 293.56766 -16694.814 0 -16618.959 3289.78 18725.349 Loop time of 327.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 91.021 hours/ns, 3.052 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 | 326.99 | 326.99 | 326.99 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099686 | 0.099686 | 0.099686 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.49194 | 0.49194 | 0.49194 | 0.0 | 0.15 Other | | 0.09939 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354140 ave 354140 max 354140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354140 Ave neighs/atom = 177.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857121946477, Press = -0.339096652056296 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 293.56766 -16694.814 0 -16618.959 3289.78 18725.349 113000 297.04265 -16696.306 0 -16619.553 9567.7014 18707.983 Loop time of 282.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.588 hours/ns, 3.535 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 | 282.47 | 282.47 | 282.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 0.10 Other | | 0.04143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354344 ave 354344 max 354344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354344 Ave neighs/atom = 177.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842268127345, Press = 0.120692293379364 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 297.04265 -16696.306 0 -16619.553 9567.7014 18707.983 114000 290.67394 -16697.55 0 -16622.443 5024.7803 18719.444 Loop time of 281.377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.160 hours/ns, 3.554 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 | 280.78 | 280.78 | 280.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40329 | 0.40329 | 0.40329 | 0.0 | 0.14 Other | | 0.0817 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354868 ave 354868 max 354868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354868 Ave neighs/atom = 177.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85110015432, Press = 0.560788024133588 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 290.67394 -16697.55 0 -16622.443 5024.7803 18719.444 115000 299.99886 -16695.225 0 -16617.708 834.1179 18732.044 Loop time of 282.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.348 hours/ns, 3.545 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 | 281.47 | 281.47 | 281.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.04 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.40891 | 0.40891 | 0.40891 | 0.0 | 0.14 Other | | 0.04522 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354652 ave 354652 max 354652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354652 Ave neighs/atom = 177.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858327452813, Press = 0.596360907901369 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 299.99886 -16695.225 0 -16617.708 834.1179 18732.044 116000 291.35703 -16698.174 0 -16622.89 -200.10897 18732.993 Loop time of 282.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.452 hours/ns, 3.541 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 | 281.9 | 281.9 | 281.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070451 | 0.070451 | 0.070451 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35997 | 0.35997 | 0.35997 | 0.0 | 0.13 Other | | 0.09834 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354280 ave 354280 max 354280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354280 Ave neighs/atom = 177.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848560182566, Press = 0.646924965810071 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 291.35703 -16698.174 0 -16622.89 -200.10897 18732.993 117000 298.6662 -16695.206 0 -16618.033 -3766.6522 18744.272 Loop time of 282.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.373 hours/ns, 3.544 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 | 281.66 | 281.66 | 281.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31888 | 0.31888 | 0.31888 | 0.0 | 0.11 Other | | 0.03732 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354316 ave 354316 max 354316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354316 Ave neighs/atom = 177.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839375376998, Press = 0.25274182065463 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 298.6662 -16695.206 0 -16618.033 -3766.6522 18744.272 118000 293.49995 -16697.172 0 -16621.334 -730.40588 18734.767 Loop time of 281.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.161 hours/ns, 3.554 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 | 280.86 | 280.86 | 280.86 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13552 | 0.13552 | 0.13552 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.11 Other | | 0.06159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354026 ave 354026 max 354026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354026 Ave neighs/atom = 177.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837227431523, Press = -0.0339944193158433 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 293.49995 -16697.172 0 -16621.334 -730.40588 18734.767 119000 301.14588 -16697.438 0 -16619.624 2367.0342 18727.066 Loop time of 281.131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.092 hours/ns, 3.557 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 | 280.61 | 280.61 | 280.61 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.04 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.39603 | 0.39603 | 0.39603 | 0.0 | 0.14 Other | | 0.01644 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354362 ave 354362 max 354362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354362 Ave neighs/atom = 177.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837236424116, Press = -0.130132076605376 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 301.14588 -16697.438 0 -16619.624 2367.0342 18727.066 120000 287.47283 -16696.221 0 -16621.941 3271.583 18724.784 Loop time of 281.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.244 hours/ns, 3.550 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 | 281.13 | 281.13 | 281.13 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16855 | 0.16855 | 0.16855 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32257 | 0.32257 | 0.32257 | 0.0 | 0.11 Other | | 0.05335 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354498 ave 354498 max 354498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354498 Ave neighs/atom = 177.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843573412063, Press = 0.405598714355574 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 287.47283 -16696.221 0 -16621.941 3271.583 18724.784 121000 283.48599 -16696.027 0 -16622.777 -541.37423 18734.626 Loop time of 282.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.458 hours/ns, 3.540 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 | 282 | 282 | 282 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078729 | 0.078729 | 0.078729 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29487 | 0.29487 | 0.29487 | 0.0 | 0.10 Other | | 0.0782 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844538264679, Press = 1.13759253399695 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 283.48599 -16696.027 0 -16622.777 -541.37423 18734.626 122000 294.61691 -16695.591 0 -16619.465 -6002.3238 18749.745 Loop time of 282.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.491 hours/ns, 3.539 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 | 282.07 | 282.07 | 282.07 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062415 | 0.062415 | 0.062415 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.13 Other | | 0.08187 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354170 ave 354170 max 354170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354170 Ave neighs/atom = 177.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836851983506, Press = 0.715058700656357 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 294.61691 -16695.591 0 -16619.465 -6002.3238 18749.745 123000 295.30018 -16694.962 0 -16618.659 -4291.9099 18745.54 Loop time of 282.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.443 hours/ns, 3.541 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 | 281.96 | 281.96 | 281.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099018 | 0.099018 | 0.099018 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32311 | 0.32311 | 0.32311 | 0.0 | 0.11 Other | | 0.01687 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353870 ave 353870 max 353870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353870 Ave neighs/atom = 176.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845330074027, Press = -0.107538835749791 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 295.30018 -16694.962 0 -16618.659 -4291.9099 18745.54 124000 290.14279 -16695.809 0 -16620.838 -3006.4685 18741.627 Loop time of 281.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.059 hours/ns, 3.559 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 | 280.45 | 280.45 | 280.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082429 | 0.082429 | 0.082429 | 0.0 | 0.03 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.41616 | 0.41616 | 0.41616 | 0.0 | 0.15 Other | | 0.06553 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354094 ave 354094 max 354094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354094 Ave neighs/atom = 177.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847927412701, Press = -0.124042509000655 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 290.14279 -16695.809 0 -16620.838 -3006.4685 18741.627 125000 293.17461 -16693.499 0 -16617.745 -1475.6576 18738.863 Loop time of 280.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.830 hours/ns, 3.569 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 | 279.63 | 279.63 | 279.63 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086127 | 0.086127 | 0.086127 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.39839 | 0.39839 | 0.39839 | 0.0 | 0.14 Other | | 0.07775 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354088 ave 354088 max 354088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354088 Ave neighs/atom = 177.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850618807851, Press = -0.328240898744375 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 293.17461 -16693.499 0 -16617.745 -1475.6576 18738.863 126000 299.31808 -16696.333 0 -16618.992 -629.84714 18735.399 Loop time of 281.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.281 hours/ns, 3.548 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 | 281.27 | 281.27 | 281.27 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36358 | 0.36358 | 0.36358 | 0.0 | 0.13 Other | | 0.04531 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354072 ave 354072 max 354072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354072 Ave neighs/atom = 177.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841939023046, Press = -0.568716376721316 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 299.31808 -16696.333 0 -16618.992 -629.84714 18735.399 127000 278.42762 -16695.206 0 -16623.263 2243.0774 18727.83 Loop time of 282.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.587 hours/ns, 3.535 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 | 282.36 | 282.36 | 282.36 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082459 | 0.082459 | 0.082459 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.43684 | 0.43684 | 0.43684 | 0.0 | 0.15 Other | | 0.03704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354132 ave 354132 max 354132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354132 Ave neighs/atom = 177.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828370543617, Press = -0.0743891157802779 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 278.42762 -16695.206 0 -16623.263 2243.0774 18727.83 128000 295.44879 -16694.794 0 -16618.453 9718.6494 18708.564 Loop time of 282.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.344 hours/ns, 3.546 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 | 281.51 | 281.51 | 281.51 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36717 | 0.36717 | 0.36717 | 0.0 | 0.13 Other | | 0.04535 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354274 ave 354274 max 354274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354274 Ave neighs/atom = 177.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812378549751, Press = 0.789885120242644 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 295.44879 -16694.794 0 -16618.453 9718.6494 18708.564 129000 295.96101 -16693.721 0 -16617.248 4473.7857 18723.031 Loop time of 281.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.219 hours/ns, 3.551 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 | 281.02 | 281.02 | 281.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42102 | 0.42102 | 0.42102 | 0.0 | 0.15 Other | | 0.02904 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354760 ave 354760 max 354760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354760 Ave neighs/atom = 177.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810778047162, Press = 0.990159936728381 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 295.96101 -16693.721 0 -16617.248 4473.7857 18723.031 130000 293.37012 -16696.127 0 -16620.323 -1178.7257 18736.64 Loop time of 281.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.115 hours/ns, 3.556 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 | 280.75 | 280.75 | 280.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25689 | 0.25689 | 0.25689 | 0.0 | 0.09 Other | | 0.07786 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354476 ave 354476 max 354476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354476 Ave neighs/atom = 177.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834232227555, Press = 0.435731327717411 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 293.37012 -16696.127 0 -16620.323 -1178.7257 18736.64 131000 305.83254 -16693.785 0 -16614.76 -3474.8913 18744.874 Loop time of 284.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.134 hours/ns, 3.510 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 | 284.21 | 284.21 | 284.21 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099937 | 0.099937 | 0.099937 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.48472 | 0.48472 | 0.48472 | 0.0 | 0.17 Other | | 0.09063 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354352 ave 354352 max 354352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354352 Ave neighs/atom = 177.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853385925517, Press = 0.0425068094632542 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 305.83254 -16693.785 0 -16614.76 -3474.8913 18744.874 132000 293.05372 -16695.209 0 -16619.487 -5365.066 18748.269 Loop time of 282.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.603 hours/ns, 3.534 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 | 282.41 | 282.41 | 282.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.34868 | 0.34868 | 0.34868 | 0.0 | 0.12 Other | | 0.05357 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354014 ave 354014 max 354014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354014 Ave neighs/atom = 177.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860790512461, Press = -0.343474045184007 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 293.05372 -16695.209 0 -16619.487 -5365.066 18748.269 133000 287.28224 -16695.324 0 -16621.092 -2814.4068 18741.44 Loop time of 279.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.726 hours/ns, 3.574 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 | 279.23 | 279.23 | 279.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.40315 | 0.40315 | 0.40315 | 0.0 | 0.14 Other | | 0.0329 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353996 ave 353996 max 353996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353996 Ave neighs/atom = 176.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868423412328, Press = -1.06795405681453 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 287.28224 -16695.324 0 -16621.092 -2814.4068 18741.44 134000 301.8764 -16695.754 0 -16617.752 4174.6261 18723.086 Loop time of 282.434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.454 hours/ns, 3.541 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 | 281.81 | 281.81 | 281.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079023 | 0.079023 | 0.079023 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51553 | 0.51553 | 0.51553 | 0.0 | 0.18 Other | | 0.02918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354008 ave 354008 max 354008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354008 Ave neighs/atom = 177.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87217805847, Press = -0.430731903094955 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 301.8764 -16695.754 0 -16617.752 4174.6261 18723.086 135000 297.17599 -16697.341 0 -16620.554 7115.8104 18714.122 Loop time of 282.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.389 hours/ns, 3.544 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 | 281.75 | 281.75 | 281.75 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.04 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.28634 | 0.28634 | 0.28634 | 0.0 | 0.10 Other | | 0.06166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354458 ave 354458 max 354458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354458 Ave neighs/atom = 177.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877807954522, Press = 0.233289148007602 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 297.17599 -16697.341 0 -16620.554 7115.8104 18714.122 136000 299.35253 -16696.904 0 -16619.554 3417.3488 18724.105 Loop time of 283.253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.681 hours/ns, 3.530 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 | 282.66 | 282.66 | 282.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094991 | 0.094991 | 0.094991 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39346 | 0.39346 | 0.39346 | 0.0 | 0.14 Other | | 0.1069 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354722 ave 354722 max 354722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354722 Ave neighs/atom = 177.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902508201691, Press = 0.459775517920697 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 299.35253 -16696.904 0 -16619.554 3417.3488 18724.105 137000 293.72272 -16695.234 0 -16619.339 -1384.9296 18737.662 Loop time of 282.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.490 hours/ns, 3.539 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 | 282.03 | 282.03 | 282.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39225 | 0.39225 | 0.39225 | 0.0 | 0.14 Other | | 0.04133 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354500 ave 354500 max 354500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354500 Ave neighs/atom = 177.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903643334718, Press = 0.389911760620274 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 293.72272 -16695.234 0 -16619.339 -1384.9296 18737.662 138000 293.69451 -16695.199 0 -16619.311 -3493.5925 18743.152 Loop time of 281.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.142 hours/ns, 3.555 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 | 280.72 | 280.72 | 280.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39557 | 0.39557 | 0.39557 | 0.0 | 0.14 Other | | 0.08198 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354250 ave 354250 max 354250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354250 Ave neighs/atom = 177.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908180772706, Press = 0.211264492070003 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 293.69451 -16695.199 0 -16619.311 -3493.5925 18743.152 139000 288.92952 -16695.844 0 -16621.187 -9332.2612 18758.317 Loop time of 282.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.475 hours/ns, 3.540 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 | 282 | 282 | 282 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32769 | 0.32769 | 0.32769 | 0.0 | 0.12 Other | | 0.04957 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354064 ave 354064 max 354064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354064 Ave neighs/atom = 177.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906448295912, Press = -0.267999728016626 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 288.92952 -16695.844 0 -16621.187 -9332.2612 18758.317 140000 294.68882 -16694.741 0 -16618.596 -2778.7067 18741.8 Loop time of 283.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.740 hours/ns, 3.528 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 | 282.98 | 282.98 | 282.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30752 | 0.30752 | 0.30752 | 0.0 | 0.11 Other | | 0.04959 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353706 ave 353706 max 353706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353706 Ave neighs/atom = 176.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905422554434, Press = -0.541821835199981 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 294.68882 -16694.741 0 -16618.596 -2778.7067 18741.8 141000 291.7717 -16697.675 0 -16622.284 3440.8657 18723.892 Loop time of 283.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.717 hours/ns, 3.529 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 | 282.84 | 282.84 | 282.84 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.05 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.3481 | 0.3481 | 0.3481 | 0.0 | 0.12 Other | | 0.062 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354126 ave 354126 max 354126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354126 Ave neighs/atom = 177.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885296049651, Press = -0.143307543788211 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 291.7717 -16697.675 0 -16622.284 3440.8657 18723.892 142000 295.49937 -16696.07 0 -16619.715 4045.4376 18723.002 Loop time of 281.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.102 hours/ns, 3.557 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 | 280.57 | 280.57 | 280.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39554 | 0.39554 | 0.39554 | 0.0 | 0.14 Other | | 0.08607 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354506 ave 354506 max 354506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354506 Ave neighs/atom = 177.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883718388525, Press = 0.382272605038874 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 295.49937 -16696.07 0 -16619.715 4045.4376 18723.002 143000 287.58473 -16697.265 0 -16622.955 3863.0865 18722.492 Loop time of 282.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.385 hours/ns, 3.544 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 | 281.72 | 281.72 | 281.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29423 | 0.29423 | 0.29423 | 0.0 | 0.10 Other | | 0.05358 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354440 ave 354440 max 354440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354440 Ave neighs/atom = 177.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863910392497, Press = 0.600023364947379 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 287.58473 -16697.265 0 -16622.955 3863.0865 18722.492 144000 289.7376 -16696.33 0 -16621.465 -590.37377 18735.331 Loop time of 282.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.366 hours/ns, 3.545 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 | 281.55 | 281.55 | 281.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.39647 | 0.39647 | 0.39647 | 0.0 | 0.14 Other | | 0.0289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354660 ave 354660 max 354660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354660 Ave neighs/atom = 177.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865821180629, Press = 0.542690676905665 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 289.7376 -16696.33 0 -16621.465 -590.37377 18735.331 145000 288.56735 -16694.627 0 -16620.064 -4388.0268 18745.955 Loop time of 268.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.590 hours/ns, 3.724 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 | 268.06 | 268.06 | 268.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3048 | 0.3048 | 0.3048 | 0.0 | 0.11 Other | | 0.02848 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354270 ave 354270 max 354270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354270 Ave neighs/atom = 177.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861505524094, Press = 0.364113225178819 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 288.56735 -16694.627 0 -16620.064 -4388.0268 18745.955 146000 288.3426 -16697.273 0 -16622.768 -7334.5747 18752.6 Loop time of 219.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.394 ns/day, 60.865 hours/ns, 4.564 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 | 218.67 | 218.67 | 218.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25265 | 0.25265 | 0.25265 | 0.0 | 0.12 Other | | 0.04905 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353980 ave 353980 max 353980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353980 Ave neighs/atom = 176.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864738720797, Press = 0.11652193494167 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 288.3426 -16697.273 0 -16622.768 -7334.5747 18752.6 147000 289.05081 -16693.913 0 -16619.225 -5493.0152 18749.156 Loop time of 219.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.104 hours/ns, 4.546 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 | 219.59 | 219.59 | 219.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23334 | 0.23334 | 0.23334 | 0.0 | 0.11 Other | | 0.04951 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353830 ave 353830 max 353830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353830 Ave neighs/atom = 176.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858345618662, Press = -0.324880005915088 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 289.05081 -16693.913 0 -16619.225 -5493.0152 18749.156 148000 291.34275 -16695.325 0 -16620.045 131.23421 18733.724 Loop time of 218.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.396 ns/day, 60.682 hours/ns, 4.578 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 | 218.06 | 218.06 | 218.06 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21618 | 0.21618 | 0.21618 | 0.0 | 0.10 Other | | 0.02859 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353736 ave 353736 max 353736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353736 Ave neighs/atom = 176.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841126412799, Press = -0.399787869651162 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 291.34275 -16695.325 0 -16620.045 131.23421 18733.724 149000 290.81522 -16697.346 0 -16622.202 1948.6916 18727.692 Loop time of 218.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.395 ns/day, 60.731 hours/ns, 4.574 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 | 218.25 | 218.25 | 218.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0661 | 0.0661 | 0.0661 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.28073 | 0.28073 | 0.28073 | 0.0 | 0.13 Other | | 0.04076 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354166 ave 354166 max 354166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354166 Ave neighs/atom = 177.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839004111789, Press = 0.0855502430658314 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 290.81522 -16697.346 0 -16622.202 1948.6916 18727.692 150000 291.26848 -16694.441 0 -16619.179 2761.1595 18726.924 Loop time of 218.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.396 ns/day, 60.641 hours/ns, 4.581 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 | 217.9 | 217.9 | 217.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07416 | 0.07416 | 0.07416 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27645 | 0.27645 | 0.27645 | 0.0 | 0.13 Other | | 0.05293 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354400 ave 354400 max 354400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354400 Ave neighs/atom = 177.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845517226916, Press = 0.29840992042983 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 291.26848 -16694.441 0 -16619.179 2761.1595 18726.924 151000 291.6721 -16695.789 0 -16620.424 4669.9798 18721.237 Loop time of 196.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.516 hours/ns, 5.095 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 | 195.91 | 195.91 | 195.91 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053678 | 0.053678 | 0.053678 | 0.0 | 0.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 0.13 Other | | 0.03655 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354334 ave 354334 max 354334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354334 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856946132488, Press = 0.343648044763113 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 291.6721 -16695.789 0 -16620.424 4669.9798 18721.237 152000 298.97826 -16694.425 0 -16617.171 4262.4672 18723.298 Loop time of 170.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.289 hours/ns, 5.874 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 | 169.93 | 169.93 | 169.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18146 | 0.18146 | 0.18146 | 0.0 | 0.11 Other | | 0.01592 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354608 ave 354608 max 354608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354608 Ave neighs/atom = 177.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872615986849, Press = 1.0785391750136 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 298.97826 -16694.425 0 -16617.171 4262.4672 18723.298 153000 287.80058 -16696.108 0 -16621.743 -4199.9184 18744.656 Loop time of 171.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.609 hours/ns, 5.835 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 | 171.06 | 171.06 | 171.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082395 | 0.082395 | 0.082395 | 0.0 | 0.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20333 | 0.20333 | 0.20333 | 0.0 | 0.12 Other | | 0.04895 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354452 ave 354452 max 354452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354452 Ave neighs/atom = 177.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872626628784, Press = 0.925062002086788 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 287.80058 -16696.108 0 -16621.743 -4199.9184 18744.656 154000 298.72772 -16695.171 0 -16617.983 -4347.593 18745.907 Loop time of 170.716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.506 ns/day, 47.421 hours/ns, 5.858 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 | 170.38 | 170.38 | 170.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22223 | 0.22223 | 0.22223 | 0.0 | 0.13 Other | | 0.0241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354058 ave 354058 max 354058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354058 Ave neighs/atom = 177.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87171428044, Press = 0.322849313562699 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 298.72772 -16695.171 0 -16617.983 -4347.593 18745.907 155000 286.40563 -16699.023 0 -16625.019 -3297.3613 18740.351 Loop time of 171.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.573 hours/ns, 5.839 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 | 170.93 | 170.93 | 170.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053986 | 0.053986 | 0.053986 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2434 | 0.2434 | 0.2434 | 0.0 | 0.14 Other | | 0.03264 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353932 ave 353932 max 353932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353932 Ave neighs/atom = 176.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864689909514, Press = 0.116725362073762 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 286.40563 -16699.023 0 -16625.019 -3297.3613 18740.351 156000 302.16487 -16696.924 0 -16618.848 -1375.0562 18736.984 Loop time of 170.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.506 ns/day, 47.429 hours/ns, 5.857 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 | 170.5 | 170.5 | 170.5 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.10 Other | | 0.03246 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354328 ave 354328 max 354328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354328 Ave neighs/atom = 177.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856573697561, Press = -0.123962362047713 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 302.16487 -16696.924 0 -16618.848 -1375.0562 18736.984 157000 307.14199 -16694.482 0 -16615.119 1239.4881 18731.409 Loop time of 169.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.177 hours/ns, 5.888 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 | 169.55 | 169.55 | 169.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037326 | 0.037326 | 0.037326 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.22612 | 0.22612 | 0.22612 | 0.0 | 0.13 Other | | 0.024 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354202 ave 354202 max 354202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354202 Ave neighs/atom = 177.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860370609987, Press = -0.48972929847537 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 307.14199 -16694.482 0 -16615.119 1239.4881 18731.409 158000 288.75233 -16695.183 0 -16620.572 5860.8444 18718.247 Loop time of 171.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.736 hours/ns, 5.819 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 | 171.48 | 171.48 | 171.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21551 | 0.21551 | 0.21551 | 0.0 | 0.13 Other | | 0.0408 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354228 ave 354228 max 354228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354228 Ave neighs/atom = 177.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877671283728, Press = -0.111786029331475 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 288.75233 -16695.183 0 -16620.572 5860.8444 18718.247 159000 298.85154 -16693.373 0 -16616.153 3400.6361 18726.114 Loop time of 172.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.900 hours/ns, 5.799 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 | 172.17 | 172.17 | 172.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041956 | 0.041956 | 0.041956 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20025 | 0.20025 | 0.20025 | 0.0 | 0.12 Other | | 0.02871 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354602 ave 354602 max 354602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354602 Ave neighs/atom = 177.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894413427426, Press = 0.441838476287329 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 298.85154 -16693.373 0 -16616.153 3400.6361 18726.114 160000 293.39158 -16695.761 0 -16619.952 2130.8202 18728.062 Loop time of 169.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.118 hours/ns, 5.895 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 | 169.34 | 169.34 | 169.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.09 Other | | 0.03628 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354310 ave 354310 max 354310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354310 Ave neighs/atom = 177.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900570658932, Press = 0.570064582285015 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 293.39158 -16695.761 0 -16619.952 2130.8202 18728.062 161000 296.93575 -16695.218 0 -16618.492 860.27284 18732.14 Loop time of 169.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.970 hours/ns, 5.914 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 | 168.76 | 168.76 | 168.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23279 | 0.23279 | 0.23279 | 0.0 | 0.14 Other | | 0.03587 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354482 ave 354482 max 354482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354482 Ave neighs/atom = 177.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910056462589, Press = 0.543636441767924 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 296.93575 -16695.218 0 -16618.492 860.27284 18732.14 162000 300.74334 -16694.502 0 -16616.793 -1239.2837 18737.942 Loop time of 169.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.163 hours/ns, 5.890 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 | 169.43 | 169.43 | 169.43 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057282 | 0.057282 | 0.057282 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25759 | 0.25759 | 0.25759 | 0.0 | 0.15 Other | | 0.03622 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354366 ave 354366 max 354366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354366 Ave neighs/atom = 177.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90866804972, Press = 0.477964210212877 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 300.74334 -16694.502 0 -16616.793 -1239.2837 18737.942 163000 296.44424 -16697.622 0 -16621.023 -8522.1295 18755.538 Loop time of 171.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.507 hours/ns, 5.847 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 | 170.73 | 170.73 | 170.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082257 | 0.082257 | 0.082257 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19784 | 0.19784 | 0.19784 | 0.0 | 0.12 Other | | 0.016 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354076 ave 354076 max 354076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354076 Ave neighs/atom = 177.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924925948404, Press = -0.126560550214607 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 296.44424 -16697.622 0 -16621.023 -8522.1295 18755.538 164000 294.52498 -16692.843 0 -16616.741 -4433.5947 18747.598 Loop time of 170.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.261 hours/ns, 5.877 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 | 169.89 | 169.89 | 169.89 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037175 | 0.037175 | 0.037175 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.11 Other | | 0.02826 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353940 ave 353940 max 353940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353940 Ave neighs/atom = 176.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938063093551, Press = -0.320367292088616 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 294.52498 -16692.843 0 -16616.741 -4433.5947 18747.598 165000 290.74843 -16696.533 0 -16621.406 -102.75292 18733.427 Loop time of 169.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.190 hours/ns, 5.886 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 | 169.57 | 169.57 | 169.57 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06512 | 0.06512 | 0.06512 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.12 Other | | 0.04804 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353886 ave 353886 max 353886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353886 Ave neighs/atom = 176.943 Neighbor list builds = 0 Dangerous builds = 0 18733.7675632109 ALL DONE Total wall time: 39:54:35