LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.18057 3.18057 3.18057 Created orthogonal box = (0 0 0) to (31.8057 31.8057 31.8057) 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 = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.39181, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -16555.922 0 -16485.343 2343.0436 32174.694 1000 281.91936 -16485.334 0 -16412.489 3201.4486 32253.056 Loop time of 186.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.463 ns/day, 51.885 hours/ns, 5.354 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.16 | 182.16 | 182.16 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73016 | 0.73016 | 0.73016 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.204 | 3.204 | 3.204 | 0.0 | 1.72 Other | | 0.6977 | | | 0.37 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: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 281.91936 -16485.334 0 -16412.489 3201.4486 32253.056 2000 263.29297 -16481.011 0 -16412.979 1588.3007 32273.579 Loop time of 203.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.582 hours/ns, 4.909 timesteps/s 19.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.71 | 199.71 | 199.71 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73911 | 0.73911 | 0.73911 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.7707 | 2.7707 | 2.7707 | 0.0 | 1.36 Other | | 0.4744 | | | 0.23 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: 215485 ave 215485 max 215485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215485 Ave neighs/atom = 107.743 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 263.29297 -16481.011 0 -16412.979 1588.3007 32273.579 3000 267.18538 -16484.638 0 -16415.6 -1508.086 32300.744 Loop time of 202.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.282 hours/ns, 4.935 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.98 | 198.98 | 198.98 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62049 | 0.62049 | 0.62049 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6349 | 2.6349 | 2.6349 | 0.0 | 1.30 Other | | 0.3845 | | | 0.19 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: 215633 ave 215633 max 215633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215633 Ave neighs/atom = 107.817 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 267.18538 -16484.638 0 -16415.6 -1508.086 32300.744 4000 267.31737 -16483.02 0 -16413.948 -2094.2362 32308.832 Loop time of 200.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.638 hours/ns, 4.993 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.18 | 197.18 | 197.18 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34589 | 0.34589 | 0.34589 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0522 | 2.0522 | 2.0522 | 0.0 | 1.02 Other | | 0.7173 | | | 0.36 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: 215676 ave 215676 max 215676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215676 Ave neighs/atom = 107.838 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 267.31737 -16483.02 0 -16413.948 -2094.2362 32308.832 5000 262.97018 -16484.044 0 -16416.095 -1829.4668 32303.949 Loop time of 203.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.531 hours/ns, 4.914 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 | 198.51 | 198.51 | 198.51 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94787 | 0.94787 | 0.94787 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.2338 | 3.2338 | 3.2338 | 0.0 | 1.59 Other | | 0.8208 | | | 0.40 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: 215524 ave 215524 max 215524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215524 Ave neighs/atom = 107.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 267.601897536916, Press = -4.69672424278642 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 262.97018 -16484.044 0 -16416.095 -1829.4668 32303.949 6000 337.50814 -16469.521 0 -16382.312 -490.10851 32312.948 Loop time of 200.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.575 hours/ns, 4.998 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 | 196.24 | 196.24 | 196.24 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70413 | 0.70413 | 0.70413 | 0.0 | 0.35 Output | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.07 Modify | 2.4291 | 2.4291 | 2.4291 | 0.0 | 1.21 Other | | 0.5642 | | | 0.28 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: 215646 ave 215646 max 215646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215646 Ave neighs/atom = 107.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418274835464, Press = -1.44891055053743 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 337.50814 -16469.521 0 -16382.312 -490.10851 32312.948 7000 332.15619 -16471.835 0 -16386.009 -2519.883 32331.122 Loop time of 203.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.565 hours/ns, 4.911 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.19 | 199.19 | 199.19 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70691 | 0.70691 | 0.70691 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0346 | 3.0346 | 3.0346 | 0.0 | 1.49 Other | | 0.6974 | | | 0.34 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: 215670 ave 215670 max 215670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215670 Ave neighs/atom = 107.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.552235358141, Press = -25.965108956832 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 332.15619 -16471.835 0 -16386.009 -2519.883 32331.122 8000 335.86047 -16471.309 0 -16384.525 -884.80385 32314.935 Loop time of 204.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.779 hours/ns, 4.892 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 | 200.44 | 200.44 | 200.44 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62212 | 0.62212 | 0.62212 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.88 | 2.88 | 2.88 | 0.0 | 1.41 Other | | 0.46 | | | 0.23 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: 215572 ave 215572 max 215572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215572 Ave neighs/atom = 107.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951151522355, Press = -26.7303878121569 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 335.86047 -16471.309 0 -16384.525 -884.80385 32314.935 9000 333.09456 -16467.311 0 -16381.242 838.05467 32302.665 Loop time of 203.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.654 hours/ns, 4.903 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.99 | 199.99 | 199.99 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53219 | 0.53219 | 0.53219 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.6393 | 2.6393 | 2.6393 | 0.0 | 1.29 Other | | 0.7963 | | | 0.39 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: 215561 ave 215561 max 215561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215561 Ave neighs/atom = 107.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339635049085, Press = -19.3617031328833 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 333.09456 -16467.311 0 -16381.242 838.05467 32302.665 10000 324.80606 -16467.098 0 -16383.171 632.83775 32302.989 Loop time of 201.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.939 hours/ns, 4.966 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.88 | 196.88 | 196.88 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87082 | 0.87082 | 0.87082 | 0.0 | 0.43 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 2.9644 | 2.9644 | 2.9644 | 0.0 | 1.47 Other | | 0.6615 | | | 0.33 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: 215586 ave 215586 max 215586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215586 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.900974626265, Press = -10.3255867961924 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 324.80606 -16467.098 0 -16383.171 632.83775 32302.989 11000 341.87349 -16470.247 0 -16381.91 -458.55583 32312.485 Loop time of 201.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.835 hours/ns, 4.975 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.74 | 196.74 | 196.74 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0808 | 1.0808 | 1.0808 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.7823 | 2.7823 | 2.7823 | 0.0 | 1.38 Other | | 0.405 | | | 0.20 Nlocal: 22000 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: 215598 ave 215598 max 215598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215598 Ave neighs/atom = 107.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930003047291, Press = 4.35724026255078 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 274.73316 -16484.984 0 -16413.995 -1623.5011 32302.177 12000 275.36386 -16484.003 0 -16412.851 -3296.7121 32319.73 Loop time of 202.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.309 hours/ns, 4.933 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.95 | 197.95 | 197.95 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59124 | 0.59124 | 0.59124 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.5792 | 3.5792 | 3.5792 | 0.0 | 1.77 Other | | 0.589 | | | 0.29 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: 215532 ave 215532 max 215532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215532 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944758198871, Press = -2.830918352044 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 275.36386 -16484.003 0 -16412.851 -3296.7121 32319.73 13000 267.53884 -16483.987 0 -16414.857 -606.07625 32291.787 Loop time of 201.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.038 hours/ns, 4.957 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.66 | 195.66 | 195.66 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6899 | 1.6899 | 1.6899 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 3.261 | 3.261 | 3.261 | 0.0 | 1.62 Other | | 1.131 | | | 0.56 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: 215623 ave 215623 max 215623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215623 Ave neighs/atom = 107.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.998692147326, Press = -5.51119840465336 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 267.53884 -16483.987 0 -16414.857 -606.07625 32291.787 14000 276.19278 -16486.893 0 -16415.527 1270.6892 32269.92 Loop time of 201.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.991 hours/ns, 4.961 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.59 | 198.59 | 198.59 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50716 | 0.50716 | 0.50716 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3159 | 2.3159 | 2.3159 | 0.0 | 1.15 Other | | 0.1527 | | | 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: 215559 ave 215559 max 215559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215559 Ave neighs/atom = 107.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129731028567, Press = -2.53817583987128 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 276.19278 -16486.893 0 -16415.527 1270.6892 32269.92 15000 272.01252 -16483.209 0 -16412.923 832.8018 32278.784 Loop time of 199.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.363 hours/ns, 5.017 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.31 | 194.31 | 194.31 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87193 | 0.87193 | 0.87193 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.4193 | 3.4193 | 3.4193 | 0.0 | 1.72 Other | | 0.7003 | | | 0.35 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: 215468 ave 215468 max 215468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215468 Ave neighs/atom = 107.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975093134812, Press = 0.938069435191591 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.01252 -16483.209 0 -16412.923 832.8018 32278.784 16000 268.57596 -16485.993 0 -16416.595 -33.75297 32283.36 Loop time of 197.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.764 hours/ns, 5.072 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.69 | 193.69 | 193.69 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85246 | 0.85246 | 0.85246 | 0.0 | 0.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.3407 | 2.3407 | 2.3407 | 0.0 | 1.19 Other | | 0.2709 | | | 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: 215659 ave 215659 max 215659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215659 Ave neighs/atom = 107.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89413820682, Press = 1.7554637457299 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 268.57596 -16485.993 0 -16416.595 -33.75297 32283.36 17000 273.48116 -16483.907 0 -16413.242 -2021.0507 32306.464 Loop time of 197.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 54.990 hours/ns, 5.051 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.2 | 194.2 | 194.2 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97053 | 0.97053 | 0.97053 | 0.0 | 0.49 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.4105 | 2.4105 | 2.4105 | 0.0 | 1.22 Other | | 0.3848 | | | 0.19 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: 215586 ave 215586 max 215586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215586 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.684806152042, Press = 0.157793146600897 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 273.48116 -16483.907 0 -16413.242 -2021.0507 32306.464 18000 273.2311 -16486.454 0 -16415.854 -2175.4115 32305.453 Loop time of 199.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.323 hours/ns, 5.021 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.52 | 194.52 | 194.52 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0326 | 1.0326 | 1.0326 | 0.0 | 0.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0973 | 3.0973 | 3.0973 | 0.0 | 1.56 Other | | 0.5156 | | | 0.26 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: 215582 ave 215582 max 215582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215582 Ave neighs/atom = 107.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.646591757679, Press = -5.25215095906104 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 273.2311 -16486.454 0 -16415.854 -2175.4115 32305.453 19000 282.06848 -16486.358 0 -16413.474 2944.7785 32254.635 Loop time of 198.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.017 hours/ns, 5.049 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.88 | 194.88 | 194.88 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38936 | 0.38936 | 0.38936 | 0.0 | 0.20 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.3927 | 2.3927 | 2.3927 | 0.0 | 1.21 Other | | 0.4016 | | | 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: 215604 ave 215604 max 215604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215604 Ave neighs/atom = 107.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.702398759454, Press = -3.52324523620896 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 282.06848 -16486.358 0 -16413.474 2944.7785 32254.635 20000 282.10627 -16486.574 0 -16413.68 2606.5453 32258.157 Loop time of 198.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.137 hours/ns, 5.038 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.41 | 195.41 | 195.41 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43773 | 0.43773 | 0.43773 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.3364 | 2.3364 | 2.3364 | 0.0 | 1.18 Other | | 0.3113 | | | 0.16 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: 215633 ave 215633 max 215633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215633 Ave neighs/atom = 107.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.702557802562, Press = 0.767441820645025 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 282.10627 -16486.574 0 -16413.68 2606.5453 32258.157 21000 275.7635 -16485.479 0 -16414.224 1410.9089 32270.504 Loop time of 199.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.283 hours/ns, 5.025 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.77 | 194.77 | 194.77 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91483 | 0.91483 | 0.91483 | 0.0 | 0.46 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.9775 | 2.9775 | 2.9775 | 0.0 | 1.50 Other | | 0.356 | | | 0.18 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: 215587 ave 215587 max 215587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215587 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.580178231217, Press = 2.24812242471085 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 275.7635 -16485.479 0 -16414.224 1410.9089 32270.504 22000 267.58469 -16486.964 0 -16417.822 -1165.8111 32294.426 Loop time of 200.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.660 hours/ns, 4.991 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.95 | 194.95 | 194.95 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1214 | 1.1214 | 1.1214 | 0.0 | 0.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.7214 | 3.7214 | 3.7214 | 0.0 | 1.86 Other | | 0.5856 | | | 0.29 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: 215608 ave 215608 max 215608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215608 Ave neighs/atom = 107.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.56234046556, Press = 2.08130498318279 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 267.58469 -16486.964 0 -16417.822 -1165.8111 32294.426 23000 275.48951 -16484.594 0 -16413.41 -2832.3913 32314.265 Loop time of 198.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.136 hours/ns, 5.038 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.65 | 192.65 | 192.65 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3986 | 1.3986 | 1.3986 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.7663 | 3.7663 | 3.7663 | 0.0 | 1.90 Other | | 0.6748 | | | 0.34 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: 215657 ave 215657 max 215657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215657 Ave neighs/atom = 107.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.582177573947, Press = 0.10481994656722 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 275.48951 -16484.594 0 -16413.41 -2832.3913 32314.265 24000 269.06078 -16484.888 0 -16415.365 -1159.6799 32296.038 Loop time of 199.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.293 hours/ns, 5.024 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.03 | 195.03 | 195.03 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68616 | 0.68616 | 0.68616 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0726 | 3.0726 | 3.0726 | 0.0 | 1.54 Other | | 0.2668 | | | 0.13 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: 215542 ave 215542 max 215542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215542 Ave neighs/atom = 107.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.607306776255, Press = -2.67621929440474 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 269.06078 -16484.888 0 -16415.365 -1159.6799 32296.038 25000 280.43219 -16485.664 0 -16413.203 2452.0305 32260.619 Loop time of 198.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.189 hours/ns, 5.033 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.16 | 195.16 | 195.16 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50985 | 0.50985 | 0.50985 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.4689 | 2.4689 | 2.4689 | 0.0 | 1.24 Other | | 0.5393 | | | 0.27 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: 215643 ave 215643 max 215643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215643 Ave neighs/atom = 107.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.766777490082, Press = -1.79763682193791 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 280.43219 -16485.664 0 -16413.203 2452.0305 32260.619 26000 271.42041 -16485.612 0 -16415.479 1932.6343 32264.823 Loop time of 196.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.560 hours/ns, 5.091 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.68 | 192.68 | 192.68 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0073 | 1.0073 | 1.0073 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2795 | 2.2795 | 2.2795 | 0.0 | 1.16 Other | | 0.4462 | | | 0.23 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: 215626 ave 215626 max 215626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215626 Ave neighs/atom = 107.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737888350214, Press = 0.48451905546268 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 271.42041 -16485.612 0 -16415.479 1932.6343 32264.823 27000 284.80646 -16485.562 0 -16411.97 545.92654 32280.861 Loop time of 199.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.487 hours/ns, 5.006 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.31 | 195.31 | 195.31 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99087 | 0.99087 | 0.99087 | 0.0 | 0.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6556 | 2.6556 | 2.6556 | 0.0 | 1.33 Other | | 0.7922 | | | 0.40 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: 215547 ave 215547 max 215547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215547 Ave neighs/atom = 107.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712812434327, Press = 0.734707487681695 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 284.80646 -16485.562 0 -16411.97 545.92654 32280.861 28000 265.26981 -16485.111 0 -16416.568 555.50285 32278.749 Loop time of 195.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.394 hours/ns, 5.107 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.05 | 192.05 | 192.05 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41245 | 0.41245 | 0.41245 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8404 | 2.8404 | 2.8404 | 0.0 | 1.45 Other | | 0.515 | | | 0.26 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: 215597 ave 215597 max 215597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215597 Ave neighs/atom = 107.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723012128148, Press = 0.374701754336331 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 265.26981 -16485.111 0 -16416.568 555.50285 32278.749 29000 269.72858 -16484.523 0 -16414.827 914.335 32276.1 Loop time of 197.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.769 hours/ns, 5.072 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 | 192.61 | 192.61 | 192.61 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0077 | 1.0077 | 1.0077 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.6768 | 2.6768 | 2.6768 | 0.0 | 1.36 Other | | 0.8771 | | | 0.44 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: 215652 ave 215652 max 215652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215652 Ave neighs/atom = 107.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.63176158438, Press = 1.75228214512227 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 269.72858 -16484.523 0 -16414.827 914.335 32276.1 30000 270.91613 -16484.904 0 -16414.901 -3190.7474 32317.248 Loop time of 184.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.469 ns/day, 51.213 hours/ns, 5.424 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.55 | 180.55 | 180.55 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98288 | 0.98288 | 0.98288 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.543 | 2.543 | 2.543 | 0.0 | 1.38 Other | | 0.2943 | | | 0.16 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: 215598 ave 215598 max 215598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215598 Ave neighs/atom = 107.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.71181782109, Press = 2.50524055934163 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 270.91613 -16484.904 0 -16414.901 -3190.7474 32317.248 31000 275.06799 -16485.029 0 -16413.954 -2494.9106 32310.836 Loop time of 185.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.465 ns/day, 51.610 hours/ns, 5.382 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.99 | 181.99 | 181.99 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56803 | 0.56803 | 0.56803 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.6083 | 2.6083 | 2.6083 | 0.0 | 1.40 Other | | 0.6319 | | | 0.34 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: 215613 ave 215613 max 215613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215613 Ave neighs/atom = 107.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723321619445, Press = -0.507653461363902 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 275.06799 -16485.029 0 -16413.954 -2494.9106 32310.836 32000 273.41796 -16486.37 0 -16415.721 -283.55775 32286.246 Loop time of 187.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.460 ns/day, 52.159 hours/ns, 5.326 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.27 | 183.27 | 183.27 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91953 | 0.91953 | 0.91953 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5413 | 2.5413 | 2.5413 | 0.0 | 1.35 Other | | 1.04 | | | 0.55 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: 215665 ave 215665 max 215665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215665 Ave neighs/atom = 107.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727482055918, Press = -0.905646889234675 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 273.41796 -16486.37 0 -16415.721 -283.55775 32286.246 33000 274.68557 -16485.242 0 -16414.266 277.1602 32282.408 Loop time of 182.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.475 ns/day, 50.556 hours/ns, 5.494 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.78 | 177.78 | 177.78 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93368 | 0.93368 | 0.93368 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8451 | 2.8451 | 2.8451 | 0.0 | 1.56 Other | | 0.4418 | | | 0.24 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: 215590 ave 215590 max 215590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215590 Ave neighs/atom = 107.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712018392924, Press = 0.062999277256276 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 274.68557 -16485.242 0 -16414.266 277.1602 32282.408 34000 273.9212 -16484.705 0 -16413.927 903.01878 32276.992 Loop time of 187.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.461 ns/day, 52.095 hours/ns, 5.332 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.26 | 183.26 | 183.26 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71032 | 0.71032 | 0.71032 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8114 | 2.8114 | 2.8114 | 0.0 | 1.50 Other | | 0.7632 | | | 0.41 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: 215646 ave 215646 max 215646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215646 Ave neighs/atom = 107.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727282526457, Press = 0.484001436857849 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 273.9212 -16484.705 0 -16413.927 903.01878 32276.992 35000 274.66212 -16486.041 0 -16415.071 472.55727 32279.025 Loop time of 182.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.475 ns/day, 50.576 hours/ns, 5.492 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.51 | 178.51 | 178.51 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86443 | 0.86443 | 0.86443 | 0.0 | 0.47 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.9575 | 1.9575 | 1.9575 | 0.0 | 1.08 Other | | 0.743 | | | 0.41 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: 215618 ave 215618 max 215618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215618 Ave neighs/atom = 107.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.66072227182, Press = 1.45990222905407 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 274.66212 -16486.041 0 -16415.071 472.55727 32279.025 36000 273.00166 -16483.204 0 -16412.663 -2554.9973 32313.038 Loop time of 179.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.482 ns/day, 49.813 hours/ns, 5.576 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 | 176.54 | 176.54 | 176.54 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72578 | 0.72578 | 0.72578 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8564 | 1.8564 | 1.8564 | 0.0 | 1.04 Other | | 0.2022 | | | 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: 215626 ave 215626 max 215626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215626 Ave neighs/atom = 107.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694227316737, Press = 0.974479435423931 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 273.00166 -16483.204 0 -16412.663 -2554.9973 32313.038 37000 269.85429 -16484.32 0 -16414.593 -3264.6228 32318.572 Loop time of 178.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.649 hours/ns, 5.595 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 | 174.83 | 174.83 | 174.83 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55061 | 0.55061 | 0.55061 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.6111 | 2.6111 | 2.6111 | 0.0 | 1.46 Other | | 0.7426 | | | 0.42 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: 215586 ave 215586 max 215586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215586 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.744315925026, Press = -0.991909284942698 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 269.85429 -16484.32 0 -16414.593 -3264.6228 32318.572 38000 271.88529 -16484.044 0 -16413.791 196.99259 32284.134 Loop time of 175.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.706 hours/ns, 5.703 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 | 172.32 | 172.32 | 172.32 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23301 | 0.23301 | 0.23301 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0178 | 2.0178 | 2.0178 | 0.0 | 1.15 Other | | 0.7674 | | | 0.44 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: 215644 ave 215644 max 215644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215644 Ave neighs/atom = 107.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812992172382, Press = -0.640298450761354 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 271.88529 -16484.044 0 -16413.791 196.99259 32284.134 39000 271.19837 -16484.439 0 -16414.364 92.049669 32285.739 Loop time of 176.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.904 hours/ns, 5.680 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 | 171.71 | 171.71 | 171.71 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29294 | 0.29294 | 0.29294 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.0754 | 3.0754 | 3.0754 | 0.0 | 1.75 Other | | 0.9727 | | | 0.55 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: 215564 ave 215564 max 215564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215564 Ave neighs/atom = 107.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806232459981, Press = 0.122394907162331 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 271.19837 -16484.439 0 -16414.364 92.049669 32285.739 40000 270.31896 -16485.126 0 -16415.278 185.83161 32282.695 Loop time of 176.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.996 hours/ns, 5.669 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 | 172.6 | 172.6 | 172.6 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8023 | 0.8023 | 0.8023 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2812 | 2.2812 | 2.2812 | 0.0 | 1.29 Other | | 0.6971 | | | 0.40 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: 215588 ave 215588 max 215588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215588 Ave neighs/atom = 107.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870867472453, Press = 0.0404265686762951 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 270.31896 -16485.126 0 -16415.278 185.83161 32282.695 41000 272.39245 -16481.11 0 -16410.726 846.29756 32280.47 Loop time of 174.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.513 hours/ns, 5.726 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 | 171.62 | 171.62 | 171.62 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66426 | 0.66426 | 0.66426 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8862 | 1.8862 | 1.8862 | 0.0 | 1.08 Other | | 0.4711 | | | 0.27 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: 215623 ave 215623 max 215623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215623 Ave neighs/atom = 107.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921096569008, Press = 0.458266132947155 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 272.39245 -16481.11 0 -16410.726 846.29756 32280.47 42000 263.59753 -16483.408 0 -16415.297 -281.21817 32289.554 Loop time of 175.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.800 hours/ns, 5.692 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 | 171.82 | 171.82 | 171.82 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88914 | 0.88914 | 0.88914 | 0.0 | 0.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 2.615 | 2.615 | 2.615 | 0.0 | 1.49 Other | | 0.3524 | | | 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: 215648 ave 215648 max 215648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215648 Ave neighs/atom = 107.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922590697256, Press = 0.428824633154521 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 263.59753 -16483.408 0 -16415.297 -281.21817 32289.554 43000 272.08209 -16486.625 0 -16416.322 -1114.2121 32294.472 Loop time of 172.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.043 hours/ns, 5.782 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.98 | 169.98 | 169.98 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46011 | 0.46011 | 0.46011 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1545 | 2.1545 | 2.1545 | 0.0 | 1.25 Other | | 0.3598 | | | 0.21 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: 215623 ave 215623 max 215623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215623 Ave neighs/atom = 107.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909713578111, Press = -0.384353908264326 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 272.08209 -16486.625 0 -16416.322 -1114.2121 32294.472 44000 272.6804 -16483.826 0 -16413.368 -451.8519 32291.207 Loop time of 176.405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.002 hours/ns, 5.669 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.52 | 172.52 | 172.52 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79467 | 0.79467 | 0.79467 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9104 | 2.9104 | 2.9104 | 0.0 | 1.65 Other | | 0.1764 | | | 0.10 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: 215628 ave 215628 max 215628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215628 Ave neighs/atom = 107.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888154957141, Press = -0.652333319102558 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 272.6804 -16483.826 0 -16413.368 -451.8519 32291.207 45000 281.23336 -16485.296 0 -16412.628 1558.3718 32270.492 Loop time of 167.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.509 hours/ns, 5.973 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.2 | 163.2 | 163.2 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91746 | 0.91746 | 0.91746 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.5992 | 2.5992 | 2.5992 | 0.0 | 1.55 Other | | 0.7178 | | | 0.43 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: 215649 ave 215649 max 215649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215649 Ave neighs/atom = 107.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862659775137, Press = -0.333461037901556 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 281.23336 -16485.296 0 -16412.628 1558.3718 32270.492 46000 271.35598 -16486.593 0 -16416.477 3268.4219 32250.723 Loop time of 173.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.189 hours/ns, 5.764 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.03 | 170.03 | 170.03 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74636 | 0.74636 | 0.74636 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1888 | 2.1888 | 2.1888 | 0.0 | 1.26 Other | | 0.5144 | | | 0.30 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: 215629 ave 215629 max 215629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215629 Ave neighs/atom = 107.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83519056064, Press = 0.784298627734891 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 271.35598 -16486.593 0 -16416.477 3268.4219 32250.723 47000 275.48483 -16486.643 0 -16415.46 103.78226 32282.275 Loop time of 178.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.485 ns/day, 49.456 hours/ns, 5.617 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 | 173.11 | 173.11 | 173.11 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77404 | 0.77404 | 0.77404 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 3.9348 | 3.9348 | 3.9348 | 0.0 | 2.21 Other | | 0.2265 | | | 0.13 Nlocal: 2000 ave 2000 max 20max 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: 215667 ave 215667 max 215667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215667 Ave neighs/atom = 107.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768090851478, Press = -0.906413488308537 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 291.77919 -16480.955 0 -16405.562 960.41871 32281.717 48000 294.83444 -16475.764 0 -16399.581 2587.0369 32271.821 Loop time of 182.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.474 ns/day, 50.623 hours/ns, 5.487 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.99 | 177.99 | 177.99 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98194 | 0.98194 | 0.98194 | 0.0 | 0.54 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.3108 | 2.3108 | 2.3108 | 0.0 | 1.27 Other | | 0.9542 | | | 0.52 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: 215570 ave 215570 max 215570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215570 Ave neighs/atom = 107.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820772363175, Press = -1.41986196600371 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 294.83444 -16475.764 0 -16399.581 2587.0369 32271.821 49000 284.79546 -16478.943 0 -16405.355 40.344542 32292.646 Loop time of 181.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.476 ns/day, 50.422 hours/ns, 5.509 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.89 | 177.89 | 177.89 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77532 | 0.77532 | 0.77532 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9695 | 1.9695 | 1.9695 | 0.0 | 1.09 Other | | 0.8812 | | | 0.49 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: 215558 ave 215558 max 215558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215558 Ave neighs/atom = 107.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858848684921, Press = -2.82738907284974 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 284.79546 -16478.943 0 -16405.355 40.344542 32292.646 50000 293.09582 -16476.509 0 -16400.775 -2672.962 32324.024 Loop time of 170.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.296 hours/ns, 5.873 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 | 166.09 | 166.09 | 166.09 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0438 | 1.0438 | 1.0438 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.7538 | 2.7538 | 2.7538 | 0.0 | 1.62 Other | | 0.3799 | | | 0.22 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: 215652 ave 215652 max 215652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215652 Ave neighs/atom = 107.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891855267369, Press = -1.79365498296554 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 293.09582 -16476.509 0 -16400.775 -2672.962 32324.024 51000 283.97549 -16477.506 0 -16404.129 -1362.8412 32308.586 Loop time of 166.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.222 hours/ns, 6.010 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 | 164.04 | 164.04 | 164.04 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86436 | 0.86436 | 0.86436 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.3443 | 1.3443 | 1.3443 | 0.0 | 0.81 Other | | 0.1473 | | | 0.09 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: 215586 ave 215586 max 215586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215586 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879889905661, Press = -0.638024716823731 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 283.97549 -16477.506 0 -16404.129 -1362.8412 32308.586 52000 297.6487 -16483.805 0 -16406.896 -189.64752 32290.827 Loop time of 167.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.593 hours/ns, 5.962 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.8 | 164.8 | 164.8 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49406 | 0.49406 | 0.49406 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1013 | 2.1013 | 2.1013 | 0.0 | 1.25 Other | | 0.3345 | | | 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: 215551 ave 215551 max 215551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215551 Ave neighs/atom = 107.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876495375296, Press = -0.474766361477728 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 297.6487 -16483.805 0 -16406.896 -189.64752 32290.827 53000 294.81462 -16480.285 0 -16404.108 1690.6079 32276.088 Loop time of 163.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.460 hours/ns, 6.110 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 | 161.05 | 161.05 | 161.05 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66064 | 0.66064 | 0.66064 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5908 | 1.5908 | 1.5908 | 0.0 | 0.97 Other | | 0.3546 | | | 0.22 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: 215621 ave 215621 max 215621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215621 Ave neighs/atom = 107.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885200237618, Press = -0.558870905138098 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 294.81462 -16480.285 0 -16404.108 1690.6079 32276.088 54000 292.74054 -16479.224 0 -16403.583 5174.803 32241.299 Loop time of 167.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.437 hours/ns, 5.982 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.11 | 163.11 | 163.11 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27784 | 0.27784 | 0.27784 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.0529 | 3.0529 | 3.0529 | 0.0 | 1.83 Other | | 0.7341 | | | 0.44 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: 215600 ave 215600 max 215600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215600 Ave neighs/atom = 107.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903182834765, Press = -1.45710780271173 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 292.74054 -16479.224 0 -16403.583 5174.803 32241.299 55000 284.07819 -16478.28 0 -16404.877 346.8715 32290.998 Loop time of 164.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.687 hours/ns, 6.080 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.99 | 159.99 | 159.99 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9745 | 0.9745 | 0.9745 | 0.0 | 0.59 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.1103 | 3.1103 | 3.1103 | 0.0 | 1.89 Other | | 0.3997 | | | 0.24 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: 215612 ave 215612 max 215612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215612 Ave neighs/atom = 107.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906486205932, Press = -2.55122129581952 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 284.07819 -16478.28 0 -16404.877 346.8715 32290.998 56000 304.54617 -16479.992 0 -16401.3 -2482.5299 32319.603 Loop time of 165.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.523 ns/day, 45.903 hours/ns, 6.051 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.99 | 161.99 | 161.99 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30704 | 0.30704 | 0.30704 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.6197 | 2.6197 | 2.6197 | 0.0 | 1.59 Other | | 0.3343 | | | 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: 215584 ave 215584 max 215584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215584 Ave neighs/atom = 107.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915698307468, Press = -1.32603098917987 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 304.54617 -16479.992 0 -16401.3 -2482.5299 32319.603 57000 287.95579 -16479.694 0 -16405.289 -1354.1827 32306.601 Loop time of 166.349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.208 hours/ns, 6.011 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 | 163.43 | 163.43 | 163.43 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72979 | 0.72979 | 0.72979 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6779 | 1.6779 | 1.6779 | 0.0 | 1.01 Other | | 0.513 | | | 0.31 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: 215637 ave 215637 max 215637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215637 Ave neighs/atom = 107.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937923637713, Press = -0.594229411600868 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 287.95579 -16479.694 0 -16405.289 -1354.1827 32306.601 58000 297.40528 -16479.622 0 -16402.775 90.003166 32292.902 Loop time of 164.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.583 hours/ns, 6.094 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.81 | 160.81 | 160.81 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0471 | 1.0471 | 1.0471 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0441 | 2.0441 | 2.0441 | 0.0 | 1.25 Other | | 0.1963 | | | 0.12 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: 215585 ave 215585 max 215585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215585 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940121777091, Press = -0.218870620025807 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 297.40528 -16479.622 0 -16402.775 90.003166 32292.902 59000 280.60818 -16480.139 0 -16407.633 2488.1843 32266.119 Loop time of 160.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.675 hours/ns, 6.218 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.36 | 157.36 | 157.36 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54634 | 0.54634 | 0.54634 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.8166 | 2.8166 | 2.8166 | 0.0 | 1.75 Other | | 0.1095 | | | 0.07 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: 215659 ave 215659 max 215659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215659 Ave neighs/atom = 107.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925153519077, Press = -0.341618237768649 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 280.60818 -16480.139 0 -16407.633 2488.1843 32266.119 60000 299.70655 -16480.738 0 -16403.297 2543.3765 32266.442 Loop time of 166.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.245 hours/ns, 6.007 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 | 163.56 | 163.56 | 163.56 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68072 | 0.68072 | 0.68072 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1618 | 2.1618 | 2.1618 | 0.0 | 1.30 Other | | 0.08224 | | | 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: 215673 ave 215673 max 215673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215673 Ave neighs/atom = 107.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885275281973, Press = -1.5296156187045 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 299.70655 -16480.738 0 -16403.297 2543.3765 32266.442 61000 287.21016 -16479.44 0 -16405.228 -1996.9638 32312.915 Loop time of 164.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.676 hours/ns, 6.081 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.65 | 160.65 | 160.65 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1766 | 1.1766 | 1.1766 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.2572 | 2.2572 | 2.2572 | 0.0 | 1.37 Other | | 0.3497 | | | 0.21 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: 215605 ave 215605 max 215605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215605 Ave neighs/atom = 107.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8789798342, Press = -1.73532492562803 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 287.21016 -16479.44 0 -16405.228 -1996.9638 32312.915 62000 299.74455 -16478.186 0 -16400.735 -2090.4709 32317.211 Loop time of 165.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.949 hours/ns, 6.045 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.65 | 162.65 | 162.65 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41166 | 0.41166 | 0.41166 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.9779 | 1.9779 | 1.9779 | 0.0 | 1.20 Other | | 0.383 | | | 0.23 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: 215621 ave 215621 max 215621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215621 Ave neighs/atom = 107.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892190423456, Press = -0.814257787508012 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 299.74455 -16478.186 0 -16400.735 -2090.4709 32317.211 63000 283.32565 -16479.503 0 -16406.294 -709.18387 32299.606 Loop time of 167.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.586 hours/ns, 5.963 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.8 | 163.8 | 163.8 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50201 | 0.50201 | 0.50201 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.9266 | 2.9266 | 2.9266 | 0.0 | 1.75 Other | | 0.4852 | | | 0.29 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: 215612 ave 215612 max 215612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215612 Ave neighs/atom = 107.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850083370926, Press = -0.317098546412867 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 283.32565 -16479.503 0 -16406.294 -709.18387 32299.606 64000 301.50106 -16481.35 0 -16403.445 293.86307 32288.826 Loop time of 170.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.326 hours/ns, 5.869 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.44 | 165.44 | 165.44 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68177 | 0.68177 | 0.68177 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.4854 | 3.4854 | 3.4854 | 0.0 | 2.05 Other | | 0.7675 | | | 0.45 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: 215564 ave 215564 max 215564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215564 Ave neighs/atom = 107.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849525924005, Press = -0.658363402602875 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 301.50106 -16481.35 0 -16403.445 293.86307 32288.826 65000 293.54838 -16481.373 0 -16405.523 249.45577 32288.933 Loop time of 163.698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.472 hours/ns, 6.109 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.67 | 160.67 | 160.67 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72901 | 0.72901 | 0.72901 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.8475 | 1.8475 | 1.8475 | 0.0 | 1.13 Other | | 0.4493 | | | 0.27 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: 215614 ave 215614 max 215614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215614 Ave neighs/atom = 107.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816623521149, Press = -1.02031765343956 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 293.54838 -16481.373 0 -16405.523 249.45577 32288.933 66000 289.1238 -16480.478 0 -16405.771 -1646.1077 32308.138 Loop time of 169.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.210 hours/ns, 5.884 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.71 | 167.71 | 167.71 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34536 | 0.34536 | 0.34536 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7987 | 1.7987 | 1.7987 | 0.0 | 1.06 Other | | 0.107 | | | 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: 215611 ave 215611 max 215611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215611 Ave neighs/atom = 107.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825496177578, Press = -0.987074276385395 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 289.1238 -16480.478 0 -16405.771 -1646.1077 32308.138 67000 295.58091 -16479.501 0 -16403.126 -2416.6578 32318.487 Loop time of 163.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.489 hours/ns, 6.107 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.53 | 160.53 | 160.53 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0393 | 1.0393 | 1.0393 | 0.0 | 0.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9752 | 1.9752 | 1.9752 | 0.0 | 1.21 Other | | 0.2164 | | | 0.13 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: 215618 ave 215618 max 215618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215618 Ave neighs/atom = 107.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848910063122, Press = -0.274563946945159 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 295.58091 -16479.501 0 -16403.126 -2416.6578 32318.487 68000 292.29256 -16479.233 0 -16403.707 2135.4114 32272.163 Loop time of 167.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.502 hours/ns, 5.973 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.62 | 163.62 | 163.62 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98165 | 0.98165 | 0.98165 | 0.0 | 0.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2811 | 2.2811 | 2.2811 | 0.0 | 1.36 Other | | 0.5219 | | | 0.31 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: 215617 ave 215617 max 215617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215617 Ave neighs/atom = 107.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897538215269, Press = 0.444177623565385 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 292.29256 -16479.233 0 -16403.707 2135.4114 32272.163 69000 291.5925 -16474.9 0 -16399.556 3903.2456 32258.579 Loop time of 184.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.266 hours/ns, 5.418 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 | 180.4 | 180.4 | 180.4 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68537 | 0.68537 | 0.68537 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.8538 | 2.8538 | 2.8538 | 0.0 | 1.55 Other | | 0.6124 | | | 0.33 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: 215606 ave 215606 max 215606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215606 Ave neighs/atom = 107.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923852479492, Press = -0.602115448780208 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 291.5925 -16474.9 0 -16399.556 3903.2456 32258.579 70000 285.4735 -16480.179 0 -16406.416 292.54686 32288.46 Loop time of 190.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.454 ns/day, 52.904 hours/ns, 5.251 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.14 | 185.14 | 185.14 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2387 | 1.2387 | 1.2387 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.3983 | 3.3983 | 3.3983 | 0.0 | 1.78 Other | | 0.6829 | | | 0.36 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: 215639 ave 215639 max 215639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215639 Ave neighs/atom = 107.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949195997836, Press = -1.34405326119603 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 285.4735 -16480.179 0 -16406.416 292.54686 32288.46 71000 288.62999 -16478.932 0 -16404.353 -2554.1825 32319.977 Loop time of 185.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.465 ns/day, 51.624 hours/ns, 5.381 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.18 | 182.18 | 182.18 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5954 | 0.5954 | 0.5954 | 0.0 | 0.32 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 2.5914 | 2.5914 | 2.5914 | 0.0 | 1.39 Other | | 0.4779 | | | 0.26 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: 215561 ave 215561 max 215561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215561 Ave neighs/atom = 107.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972769493988, Press = -1.00125137756496 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 288.62999 -16478.932 0 -16404.353 -2554.1825 32319.977 72000 290.28937 -16478.111 0 -16403.103 -968.83191 32304.562 Loop time of 182.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.474 ns/day, 50.619 hours/ns, 5.488 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.6 | 177.6 | 177.6 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93765 | 0.93765 | 0.93765 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.3548 | 3.3548 | 3.3548 | 0.0 | 1.84 Other | | 0.3319 | | | 0.18 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: 215589 ave 215589 max 215589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215589 Ave neighs/atom = 107.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982344953268, Press = -0.306940055381947 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 290.28937 -16478.111 0 -16403.103 -968.83191 32304.562 73000 294.54086 -16481.391 0 -16405.284 1105.663 32280.288 Loop time of 186.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.464 ns/day, 51.775 hours/ns, 5.365 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.77 | 181.77 | 181.77 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68542 | 0.68542 | 0.68542 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.1505 | 3.1505 | 3.1505 | 0.0 | 1.69 Other | | 0.7837 | | | 0.42 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: 215625 ave 215625 max 215625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215625 Ave neighs/atom = 107.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003489195551, Press = -0.271200961037376 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 294.54086 -16481.391 0 -16405.284 1105.663 32280.288 74000 302.68937 -16477.082 0 -16398.869 4515.1288 32251.366 Loop time of 181.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.475 ns/day, 50.547 hours/ns, 5.495 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179 | 179 | 179 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87091 | 0.87091 | 0.87091 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.907 | 1.907 | 1.907 | 0.0 | 1.05 Other | | 0.1888 | | | 0.10 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: 215615 ave 215615 max 215615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215615 Ave neighs/atom = 107.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047150207921, Press = -0.998524981939487 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 302.68937 -16477.082 0 -16398.869 4515.1288 32251.366 75000 290.048 -16481.3 0 -16406.354 310.92791 32288.272 Loop time of 187.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.460 ns/day, 52.150 hours/ns, 5.327 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.62 | 182.62 | 182.62 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3283 | 1.3283 | 1.3283 | 0.0 | 0.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.005 | 3.005 | 3.005 | 0.0 | 1.60 Other | | 0.7917 | | | 0.42 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: 215559 ave 215559 max 215559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215559 Ave neighs/atom = 107.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053840475268, Press = -1.30817224823086 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 290.048 -16481.3 0 -16406.354 310.92791 32288.272 76000 296.7394 -16479.947 0 -16403.272 -1536.0324 32309.188 Loop time of 171.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.748 hours/ns, 5.818 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 | 167.54 | 167.54 | 167.54 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4811 | 1.4811 | 1.4811 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.4931 | 2.4931 | 2.4931 | 0.0 | 1.45 Other | | 0.3764 | | | 0.22 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: 215545 ave 215545 max 215545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215545 Ave neighs/atom = 107.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056365443251, Press = -0.779652581121719 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 296.7394 -16479.947 0 -16403.272 -1536.0324 32309.188 77000 287.46121 -16480.894 0 -16406.617 -1273.7723 32304.37 Loop time of 187.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.461 ns/day, 52.024 hours/ns, 5.339 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.7 | 182.7 | 182.7 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56766 | 0.56766 | 0.56766 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.5547 | 3.5547 | 3.5547 | 0.0 | 1.90 Other | | 0.466 | | | 0.25 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: 215616 ave 215616 max 215616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215616 Ave neighs/atom = 107.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02208256917, Press = -0.237683005413098 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 287.46121 -16480.894 0 -16406.617 -1273.7723 32304.37 78000 294.84038 -16479.511 0 -16403.327 1609.8255 32277.067 Loop time of 184.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.339 hours/ns, 5.411 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.47 | 182.47 | 182.47 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39631 | 0.39631 | 0.39631 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 1.7981 | 1.7981 | 1.7981 | 0.0 | 0.97 Other | | 0.1565 | | | 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: 215537 ave 215537 max 215537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215537 Ave neighs/atom = 107.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.008128968556, Press = 0.21293632172362 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 294.84038 -16479.511 0 -16403.327 1609.8255 32277.067 79000 294.23765 -16481.136 0 -16405.108 4474.2151 32246.492 Loop time of 184.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.353 hours/ns, 5.409 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.72 | 180.72 | 180.72 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1656 | 1.1656 | 1.1656 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6064 | 2.6064 | 2.6064 | 0.0 | 1.41 Other | | 0.3804 | | | 0.21 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: 215656 ave 215656 max 215656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215656 Ave neighs/atom = 107.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973401976219, Press = -0.523355614117142 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 294.23765 -16481.136 0 -16405.108 4474.2151 32246.492 80000 292.11771 -16479.157 0 -16403.677 -293.35827 32296.163 Loop time of 179.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.480 ns/day, 49.981 hours/ns, 5.558 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.7 | 174.7 | 174.7 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3935 | 1.3935 | 1.3935 | 0.0 | 0.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.1396 | 3.1396 | 3.1396 | 0.0 | 1.74 Other | | 0.6939 | | | 0.39 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: 215664 ave 215664 max 215664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215664 Ave neighs/atom = 107.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979521263943, Press = -1.3112389071246 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 292.11771 -16479.157 0 -16403.677 -293.35827 32296.163 81000 296.26324 -16479.71 0 -16403.158 -1857.5521 32312.698 Loop time of 186.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.463 ns/day, 51.844 hours/ns, 5.358 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.64 | 182.64 | 182.64 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34737 | 0.34737 | 0.34737 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0607 | 3.0607 | 3.0607 | 0.0 | 1.64 Other | | 0.5871 | | | 0.31 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: 215523 ave 215523 max 215523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215523 Ave neighs/atom = 107.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.996399754487, Press = -0.671126001954381 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 296.26324 -16479.71 0 -16403.158 -1857.5521 32312.698 82000 288.53854 -16480.647 0 -16406.091 -1703.4822 32308.535 Loop time of 184.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.335 hours/ns, 5.411 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.21 | 181.21 | 181.21 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76305 | 0.76305 | 0.76305 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.872 | 1.872 | 1.872 | 0.0 | 1.01 Other | | 0.9637 | | | 0.52 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: 215572 ave 215572 max 215572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215572 Ave neighs/atom = 107.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024880243352, Press = -0.53990659063905 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 288.53854 -16480.647 0 -16406.091 -1703.4822 32308.535 83000 293.37373 -16477.102 0 -16401.297 -352.93763 32299.533 Loop time of 185.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.465 ns/day, 51.585 hours/ns, 5.385 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.16 | 182.16 | 182.16 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97429 | 0.97429 | 0.97429 | 0.0 | 0.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1153 | 2.1153 | 2.1153 | 0.0 | 1.14 Other | | 0.457 | | | 0.25 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: 215579 ave 215579 max 215579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215579 Ave neighs/atom = 107.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.034974589961, Press = -0.335142337053249 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 293.37373 -16477.102 0 -16401.297 -352.93763 32299.533 84000 289.72168 -16480.046 0 -16405.184 1458.8777 32277.38 Loop time of 183.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.472 ns/day, 50.883 hours/ns, 5.459 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.18 | 179.18 | 179.18 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88348 | 0.88348 | 0.88348 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 2.3935 | 2.3935 | 2.3935 | 0.0 | 1.31 Other | | 0.7205 | | | 0.39 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: 215601 ave 215601 max 215601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215601 Ave neighs/atom = 107.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058294562752, Press = 0.233957781826868 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 289.72168 -16480.046 0 -16405.184 1458.8777 32277.38 85000 292.67816 -16481.759 0 -16406.134 4900.0616 32240.542 Loop time of 174.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.565 hours/ns, 5.720 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.81 | 170.81 | 170.81 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0327 | 1.0327 | 1.0327 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.3838 | 2.3838 | 2.3838 | 0.0 | 1.36 Other | | 0.606 | | | 0.35 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: 215501 ave 215501 max 215501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215501 Ave neighs/atom = 107.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.075644921144, Press = -0.432794680120612 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 292.67816 -16481.759 0 -16406.134 4900.0616 32240.542 86000 297.91193 -16480.279 0 -16403.301 453.98737 32288.035 Loop time of 186.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.464 ns/day, 51.679 hours/ns, 5.375 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 | 181.32 | 181.32 | 181.32 | 0.0 | 97.46 N | 184.14 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1687 | 1.1687 | 1.1687 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3478 | 2.3478 | 2.3478 | 0.0 | 1.25 Other | | 0.7289 | | | 0.39 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: 215581 ave 215581 max 215581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215581 Ave neighs/atom = 107.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.669621419777, Press = 0.500779186524002 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 310.8798 -16472.473 0 -16392.145 -420.20137 32306.832 87000 322.03242 -16476.472 0 -16393.261 1273.458 32285.53 Loop time of 178.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.706 hours/ns, 5.588 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 | 174.92 | 174.92 | 174.92 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25717 | 0.25717 | 0.25717 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.4197 | 3.4197 | 3.4197 | 0.0 | 1.91 Other | | 0.3419 | | | 0.19 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: 215593 ave 215593 max 215593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215593 Ave neighs/atom = 107.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.650932697566, Press = -0.824560369772134 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 322.03242 -16476.472 0 -16393.261 1273.458 32285.53 88000 310.07644 -16474.763 0 -16394.642 -1979.553 32320.586 Loop time of 187.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.461 ns/day, 52.069 hours/ns, 5.335 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.07 | 183.07 | 183.07 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57777 | 0.57777 | 0.57777 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0983 | 3.0983 | 3.0983 | 0.0 | 1.65 Other | | 0.7009 | | | 0.37 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: 215662 ave 215662 max 215662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215662 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.64618814513, Press = 0.665908255171183 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 310.07644 -16474.763 0 -16394.642 -1979.553 32320.586 89000 314.26041 -16474.532 0 -16393.33 673.96179 32293.571 Loop time of 180.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.478 ns/day, 50.251 hours/ns, 5.528 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 | 176.04 | 176.04 | 176.04 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73314 | 0.73314 | 0.73314 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6361 | 3.6361 | 3.6361 | 0.0 | 2.01 Other | | 0.4927 | | | 0.27 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: 215533 ave 215533 max 215533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215533 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.618761015561, Press = -0.433228458992328 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 314.26041 -16474.532 0 -16393.33 673.96179 32293.571 90000 313.30514 -16477.424 0 -16396.469 -181.48482 32299.394 Loop time of 179.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.481 ns/day, 49.927 hours/ns, 5.564 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 | 175.98 | 175.98 | 175.98 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78611 | 0.78611 | 0.78611 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.403 | 2.403 | 2.403 | 0.0 | 1.34 Other | | 0.5663 | | | 0.32 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: 215571 ave 215571 max 215571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215571 Ave neighs/atom = 107.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.637017198154, Press = 0.228698030452892 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 313.30514 -16477.424 0 -16396.469 -181.48482 32299.394 91000 317.20814 -16475.065 0 -16393.101 751.74443 32292.969 Loop time of 184.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.331 hours/ns, 5.411 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 | 179.97 | 179.97 | 179.97 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75831 | 0.75831 | 0.75831 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.4249 | 3.4249 | 3.4249 | 0.0 | 1.85 Other | | 0.6359 | | | 0.34 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: 215583 ave 215583 max 215583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215583 Ave neighs/atom = 107.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589084018544, Press = -0.463346402514429 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 317.20814 -16475.065 0 -16393.101 751.74443 32292.969 92000 308.43862 -16475.947 0 -16396.249 396.79873 32294.834 Loop time of 180.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.478 ns/day, 50.201 hours/ns, 5.533 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.4 | 176.4 | 176.4 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1692 | 1.1692 | 1.1692 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5896 | 2.5896 | 2.5896 | 0.0 | 1.43 Other | | 0.5638 | | | 0.31 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: 215582 ave 215582 max 215582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215582 Ave neighs/atom = 107.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.573703426731, Press = 0.572344940475036 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 308.43862 -16475.947 0 -16396.249 396.79873 32294.834 93000 319.94294 -16474.475 0 -16391.804 -1134.0973 32313.271 Loop time of 179.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.480 ns/day, 49.958 hours/ns, 5.560 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 | 174.36 | 174.36 | 174.36 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0024 | 1.0024 | 1.0024 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.3737 | 3.3737 | 3.3737 | 0.0 | 1.88 Other | | 1.108 | | | 0.62 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: 215591 ave 215591 max 215591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215591 Ave neighs/atom = 107.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551236037441, Press = -1.34719245427434 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 319.94294 -16474.475 0 -16391.804 -1134.0973 32313.271 94000 314.27961 -16473.858 0 -16392.651 577.80211 32296.15 Loop time of 178.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.671 hours/ns, 5.592 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.81 | 174.81 | 174.81 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51403 | 0.51403 | 0.51403 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.9615 | 2.9615 | 2.9615 | 0.0 | 1.66 Other | | 0.5336 | | | 0.30 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: 215698 ave 215698 max 215698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215698 Ave neighs/atom = 107.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.566740674006, Press = 0.748449588233684 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 314.27961 -16473.858 0 -16392.651 577.80211 32296.15 95000 307.93238 -16474.251 0 -16394.684 -915.19386 32309.363 Loop time of 178.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.485 ns/day, 49.504 hours/ns, 5.611 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 | 173.58 | 173.58 | 173.58 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7866 | 0.7866 | 0.7866 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.3291 | 3.3291 | 3.3291 | 0.0 | 1.87 Other | | 0.5171 | | | 0.29 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: 215616 ave 215616 max 215616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215616 Ave neighs/atom = 107.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.531886026284, Press = -0.456070770510433 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 307.93238 -16474.251 0 -16394.684 -915.19386 32309.363 96000 315.69241 -16474.554 0 -16392.982 1110.5566 32289.67 Loop time of 179.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.482 ns/day, 49.825 hours/ns, 5.575 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 | 174.47 | 174.47 | 174.47 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53337 | 0.53337 | 0.53337 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.733 | 3.733 | 3.733 | 0.0 | 2.08 Other | | 0.6365 | | | 0.35 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: 215555 ave 215555 max 215555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215555 Ave neighs/atom = 107.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529139350164, Press = 0.487943774769882 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 315.69241 -16474.554 0 -16392.982 1110.5566 32289.67 97000 321.19264 -16472.215 0 -16389.221 -1333.1987 32317.642 Loop time of 193.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.726 hours/ns, 5.170 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.21 | 188.21 | 188.21 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8562 | 0.8562 | 0.8562 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.924 | 3.924 | 3.924 | 0.0 | 2.03 Other | | 0.4241 | | | 0.22 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: 215650 ave 215650 max 215650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215650 Ave neighs/atom = 107.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533982925545, Press = -0.421458487511118 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 321.19264 -16472.215 0 -16389.221 -1333.1987 32317.642 98000 302.72064 -16474.479 0 -16396.259 672.61663 32292.571 Loop time of 184.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.469 ns/day, 51.170 hours/ns, 5.429 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.35 | 180.35 | 180.35 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83778 | 0.83778 | 0.83778 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.2775 | 2.2775 | 2.2775 | 0.0 | 1.24 Other | | 0.7451 | | | 0.40 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: 215533 ave 215533 max 215533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215533 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547809793563, Press = 0.234339830450808 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 302.72064 -16474.479 0 -16396.259 672.61663 32292.571 99000 306.87491 -16473.8 0 -16394.506 -391.11611 32304.378 Loop time of 183.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.470 ns/day, 51.049 hours/ns, 5.441 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 | 179.18 | 179.18 | 179.18 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0096 | 1.0096 | 1.0096 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.3189 | 3.3189 | 3.3189 | 0.0 | 1.81 Other | | 0.2656 | | | 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: 215598 ave 215598 max 215598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215598 Ave neighs/atom = 107.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.546756854448, Press = -0.173194183144615 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 306.87491 -16473.8 0 -16394.506 -391.11611 32304.378 100000 321.99003 -16474.967 0 -16391.767 222.97709 32297.993 Loop time of 175.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.732 hours/ns, 5.700 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.31 | 171.31 | 171.31 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1411 | 1.1411 | 1.1411 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.4 | 2.4 | 2.4 | 0.0 | 1.37 Other | | 0.5835 | | | 0.33 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: 215597 ave 215597 max 215597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215597 Ave neighs/atom = 107.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.528332419174, Press = -0.0467900761339168 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 321.99003 -16474.967 0 -16391.767 222.97709 32297.993 101000 315.80263 -16471.18 0 -16389.579 -1547.6442 32320.189 Loop time of 180.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.478 ns/day, 50.225 hours/ns, 5.531 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 | 178.04 | 178.04 | 178.04 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85599 | 0.85599 | 0.85599 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.6869 | 1.6869 | 1.6869 | 0.0 | 0.93 Other | | 0.2237 | | | 0.12 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: 215584 ave 215584 max 215584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215584 Ave neighs/atom = 107.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530160553987, Press = -0.131607105057108 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 315.80263 -16471.18 0 -16389.579 -1547.6442 32320.189 102000 316.3172 -16476.268 0 -16394.535 4489.396 32252.84 Loop time of 183.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.471 ns/day, 50.912 hours/ns, 5.456 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.27 | 179.27 | 179.27 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70082 | 0.70082 | 0.70082 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.9448 | 2.9448 | 2.9448 | 0.0 | 1.61 Other | | 0.3622 | | | 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: 215627 ave 215627 max 215627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215627 Ave neighs/atom = 107.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.531346782267, Press = -0.00214877952176378 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 316.3172 -16476.268 0 -16394.535 4489.396 32252.84 103000 312.6571 -16474.519 0 -16393.732 -4331.8287 32344.577 Loop time of 180.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.148 hours/ns, 5.539 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 | 176.24 | 176.24 | 176.24 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59515 | 0.59515 | 0.59515 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.3716 | 3.3716 | 3.3716 | 0.0 | 1.87 Other | | 0.3301 | | | 0.18 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: 215624 ave 215624 max 215624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215624 Ave neighs/atom = 107.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522683295771, Press = -0.109234476788442 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 312.6571 -16474.519 0 -16393.732 -4331.8287 32344.577 104000 315.2959 -16475.269 0 -16393.799 2610.5562 32273.691 Loop time of 180.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.138 hours/ns, 5.540 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.81 | 176.81 | 176.81 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57952 | 0.57952 | 0.57952 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.438 | 2.438 | 2.438 | 0.0 | 1.35 Other | | 0.6718 | | | 0.37 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: 215657 ave 215657 max 215657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215657 Ave neighs/atom = 107.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.548658892879, Press = 0.0517721044996621 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 315.2959 -16475.269 0 -16393.799 2610.5562 32273.691 105000 313.15026 -16471.853 0 -16390.938 -1270.6372 32316.327 Loop time of 180.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.149 hours/ns, 5.539 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.16 | 177.16 | 177.16 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65876 | 0.65876 | 0.65876 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.1954 | 2.1954 | 2.1954 | 0.0 | 1.22 Other | | 0.5212 | | | 0.29 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: 215590 ave 215590 max 215590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215590 Ave neighs/atom = 107.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.554151650104, Press = -0.063304040402905 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 313.15026 -16471.853 0 -16390.938 -1270.6372 32316.327 106000 308.46515 -16475.346 0 -16395.642 1651.7514 32282.91 Loop time of 181.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.477 ns/day, 50.364 hours/ns, 5.515 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 | 177.19 | 177.19 | 177.19 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97251 | 0.97251 | 0.97251 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.0133 | 3.0133 | 3.0133 | 0.0 | 1.66 Other | | 0.1384 | | | 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: 215564 ave 215564 max 215564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215564 Ave neighs/atom = 107.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.562014529893, Press = -0.194889546207742 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 308.46515 -16475.346 0 -16395.642 1651.7514 32282.91 107000 315.05518 -16472.435 0 -16391.028 -1990.5391 32323.037 Loop time of 175.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.656 hours/ns, 5.709 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 | 170.38 | 170.38 | 170.38 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7269 | 0.7269 | 0.7269 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.3981 | 3.3981 | 3.3981 | 0.0 | 1.94 Other | | 0.655 | | | 0.37 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: 215534 ave 215534 max 215534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215534 Ave neighs/atom = 107.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568730375405, Press = 0.216991693844217 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 315.05518 -16472.435 0 -16391.028 -1990.5391 32323.037 108000 311.41342 -16474.115 0 -16393.649 2614.6753 32273.548 Loop time of 178.966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.713 hours/ns, 5.588 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.79 | 174.79 | 174.79 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81921 | 0.81921 | 0.81921 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.9326 | 2.9326 | 2.9326 | 0.0 | 1.64 Other | | 0.428 | | | 0.24 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: 215531 ave 215531 max 215531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215531 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569718476028, Press = -0.318601730985302 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 311.41342 -16474.115 0 -16393.649 2614.6753 32273.548 109000 312.11062 -16477.805 0 -16397.158 -1684.364 32313.89 Loop time of 175.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.725 hours/ns, 5.701 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 | 171.49 | 171.49 | 171.49 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3486 | 1.3486 | 1.3486 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.2847 | 2.2847 | 2.2847 | 0.0 | 1.30 Other | | 0.2892 | | | 0.16 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: 215631 ave 215631 max 215631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215631 Ave neighs/atom = 107.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557702845987, Press = 0.266099155156457 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 312.11062 -16477.805 0 -16397.158 -1684.364 32313.89 110000 315.3955 -16474.621 0 -16393.125 456.61979 32296.067 Loop time of 179.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.482 ns/day, 49.756 hours/ns, 5.583 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 | 175.39 | 175.39 | 175.39 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84881 | 0.84881 | 0.84881 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3695 | 2.3695 | 2.3695 | 0.0 | 1.32 Other | | 0.5176 | | | 0.29 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: 215588 ave 215588 max 215588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215588 Ave neighs/atom = 107.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55133203836, Press = -0.287104943562121 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 315.3955 -16474.621 0 -16393.125 456.61979 32296.067 111000 305.16903 -16471.914 0 -16393.061 64.411877 32302.231 Loop time of 181.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.477 ns/day, 50.367 hours/ns, 5.515 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 | 176.28 | 176.28 | 176.28 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87605 | 0.87605 | 0.87605 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.7988 | 3.7988 | 3.7988 | 0.0 | 2.10 Other | | 0.3628 | | | 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: 215683 ave 215683 max 215683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215683 Ave neighs/atom = 107.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.523142079366, Press = 0.131684972790667 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 305.16903 -16471.914 0 -16393.061 64.411877 32302.231 112000 305.03092 -16472.872 0 -16394.055 493.83288 32297.461 Loop time of 180.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.148 hours/ns, 5.539 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 | 176.58 | 176.58 | 176.58 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.404 | 1.404 | 1.404 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.4324 | 2.4324 | 2.4324 | 0.0 | 1.35 Other | | 0.1105 | | | 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: 215666 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 107.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497602896103, Press = -0.27300758718482 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 305.03092 -16472.872 0 -16394.055 493.83288 32297.461 113000 318.67059 -16473.061 0 -16390.719 -62.915819 32303.457 Loop time of 175.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.639 hours/ns, 5.711 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.7 | 171.7 | 171.7 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3913 | 0.3913 | 0.3913 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.4393 | 2.4393 | 2.4393 | 0.0 | 1.39 Other | | 0.5663 | | | 0.32 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: 215520 ave 215520 max 215520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215520 Ave neighs/atom = 107.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480474173589, Press = 0.100669393757899 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 318.67059 -16473.061 0 -16390.719 -62.915819 32303.457 114000 302.86737 -16475.63 0 -16397.372 -300.37044 32301.773 Loop time of 173.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.264 hours/ns, 5.755 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 | 169.52 | 169.52 | 169.52 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1895 | 1.1895 | 1.1895 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.5682 | 2.5682 | 2.5682 | 0.0 | 1.48 Other | | 0.4685 | | | 0.27 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: 215656 ave 215656 max 215656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215656 Ave neighs/atom = 107.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45994910936, Press = -0.63436852693547 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 302.86737 -16475.63 0 -16397.372 -300.37044 32301.773 115000 315.05269 -16474.596 0 -16393.189 995.43256 32290.877 Loop time of 177.069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.186 hours/ns, 5.648 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.47 | 173.47 | 173.47 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95279 | 0.95279 | 0.95279 | 0.0 | 0.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3264 | 2.3264 | 2.3264 | 0.0 | 1.31 Other | | 0.3148 | | | 0.18 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: 215642 ave 215642 max 215642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215642 Ave neighs/atom = 107.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448413402398, Press = 0.584072097283487 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 315.05269 -16474.596 0 -16393.189 995.43256 32290.877 116000 316.63125 -16473.246 0 -16391.431 -394.75514 32306.562 Loop time of 178.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.661 hours/ns, 5.593 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 | 174.02 | 174.02 | 174.02 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55038 | 0.55038 | 0.55038 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.5783 | 3.5783 | 3.5783 | 0.0 | 2.00 Other | | 0.6308 | | | 0.35 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: 215524 ave 215524 max 215524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215524 Ave neighs/atom = 107.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421508441366, Press = -0.52626757683957 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 316.63125 -16473.246 0 -16391.431 -394.75514 32306.562 117000 314.18457 -16475.061 0 -16393.879 -654.26381 32306.872 Loop time of 184.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.327 hours/ns, 5.412 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 | 179.96 | 179.96 | 179.96 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1904 | 1.1904 | 1.1904 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7182 | 2.7182 | 2.7182 | 0.0 | 1.47 Other | | 0.9044 | | | 0.49 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: 215700 ave 215700 max 215700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215700 Ave neighs/atom = 107.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42775707059, Press = 0.111164412827091 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 314.18457 -16475.061 0 -16393.879 -654.26381 32306.872 118000 311.18233 -16477.394 0 -16396.988 -301.03567 32300.597 Loop time of 179.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.481 ns/day, 49.897 hours/ns, 5.567 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 | 175.78 | 175.78 | 175.78 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70223 | 0.70223 | 0.70223 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.6144 | 2.6144 | 2.6144 | 0.0 | 1.46 Other | | 0.5339 | | | 0.30 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: 215638 ave 215638 max 215638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215638 Ave neighs/atom = 107.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411639128518, Press = -0.247634592040927 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 311.18233 -16477.394 0 -16396.988 -301.03567 32300.597 119000 321.72117 -16474.137 0 -16391.007 -464.34836 32306.624 Loop time of 171.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.770 hours/ns, 5.815 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.67 | 167.67 | 167.67 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97145 | 0.97145 | 0.97145 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.9474 | 2.9474 | 2.9474 | 0.0 | 1.71 Other | | 0.3804 | | | 0.22 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: 215580 ave 215580 max 215580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215580 Ave neighs/atom = 107.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40508667266, Press = -0.00888683298593016 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 321.72117 -16474.137 0 -16391.007 -464.34836 32306.624 120000 313.77854 -16476.764 0 -16395.687 -125.18424 32299.517 Loop time of 175.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.687 hours/ns, 5.705 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 | 170.37 | 170.37 | 170.37 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.047 | 1.047 | 1.047 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.0146 | 3.0146 | 3.0146 | 0.0 | 1.72 Other | | 0.839 | | | 0.48 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: 215585 ave 215585 max 215585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215585 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392890135201, Press = -0.178236727962605 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 313.77854 -16476.764 0 -16395.687 -125.18424 32299.517 121000 314.23822 -16474.117 0 -16392.921 13.64229 32302.037 Loop time of 176.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.122 hours/ns, 5.655 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 | 172.22 | 172.22 | 172.22 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1197 | 1.1197 | 1.1197 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.133 | 3.133 | 3.133 | 0.0 | 1.77 Other | | 0.3629 | | | 0.21 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: 215639 ave 215639 max 215639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215639 Ave neighs/atom = 107.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384026279064, Press = -0.0186480654617292 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 314.23822 -16474.117 0 -16392.921 13.64229 32302.037 122000 307.23521 -16473.352 0 -16393.965 1837.701 32282.843 Loop time of 174.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.417 hours/ns, 5.737 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.68 | 170.68 | 170.68 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53099 | 0.53099 | 0.53099 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5772 | 2.5772 | 2.5772 | 0.0 | 1.48 Other | | 0.5095 | | | 0.29 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: 215569 ave 215569 max 215569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215569 Ave neighs/atom = 107.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400747997494, Press = -0.425869173358158 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 307.23521 -16473.352 0 -16393.965 1837.701 32282.843 123000 303.4401 -16475.243 0 -16396.837 -2411.5665 32324.119 Loop time of 174.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.368 hours/ns, 5.743 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.31 | 170.31 | 170.31 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38356 | 0.38356 | 0.38356 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.184 | 3.184 | 3.184 | 0.0 | 1.83 Other | | 0.2451 | | | 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: 215602 ave 215602 max 215602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215602 Ave neighs/atom = 107.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387470050792, Press = 0.210119672555525 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 303.4401 -16475.243 0 -16396.837 -2411.5665 32324.119 124000 316.18397 -16471.033 0 -16389.334 1305.0751 32291.492 Loop time of 175.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.804 hours/ns, 5.692 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.37 | 171.37 | 171.37 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78666 | 0.78666 | 0.78666 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.7511 | 2.7511 | 2.7511 | 0.0 | 1.57 Other | | 0.789 | | | 0.45 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: 215649 ave 215649 max 215649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215649 Ave neighs/atom = 107.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389516970129, Press = -0.418021771513919 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 316.18397 -16471.033 0 -16389.334 1305.0751 32291.492 125000 322.58154 -16477.256 0 -16393.904 -936.85821 32308.177 Loop time of 172.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.036 hours/ns, 5.783 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.54 | 169.54 | 169.54 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7078 | 0.7078 | 0.7078 | 0.0 | 0.41 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 2.179 | 2.179 | 2.179 | 0.0 | 1.26 Other | | 0.5002 | | | 0.29 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: 215641 ave 215641 max 215641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215641 Ave neighs/atom = 107.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401034028322, Press = 0.184949673668139 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 322.58154 -16477.256 0 -16393.904 -936.85821 32308.177 126000 313.33137 -16476.848 0 -16395.886 896.37992 32289.28 Loop time of 172.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.947 hours/ns, 5.793 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 | 169.01 | 169.01 | 169.01 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66043 | 0.66043 | 0.66043 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.6262 | 2.6262 | 2.6262 | 0.0 | 1.52 Other | | 0.318 | | | 0.18 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: 215612 ave 215612 max 215612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215612 Ave neighs/atom = 107.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411378670151, Press = -0.451956042921226 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 313.33137 -16476.848 0 -16395.886 896.37992 32289.28 127000 308.40718 -16474.907 0 -16395.218 -1343.7394 32313.987 Loop time of 165.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 46.018 hours/ns, 6.036 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 | 160.8 | 160.8 | 160.8 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88815 | 0.88815 | 0.88815 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.9449 | 2.9449 | 2.9449 | 0.0 | 1.78 Other | | 1.033 | | | 0.62 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: 215647 ave 215647 max 215647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215647 Ave neighs/atom = 107.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405866284908, Press = 0.0581924102182791 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 308.40718 -16474.907 0 -16395.218 -1343.7394 32313.987 128000 305.95415 -16473.563 0 -16394.507 1687.454 32284.238 Loop time of 173.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.107 hours/ns, 5.774 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.8 | 169.8 | 169.8 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89279 | 0.89279 | 0.89279 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0342 | 2.0342 | 2.0342 | 0.0 | 1.17 Other | | 0.4521 | | | 0.26 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: 215556 ave 215556 max 215556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215556 Ave neighs/atom = 107.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399843992373, Press = -0.273922608608869 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 305.95415 -16473.563 0 -16394.507 1687.454 32284.238 129000 314.26229 -16474.569 0 -16393.366 -3303.6948 32334.802 Loop time of 173.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.240 hours/ns, 5.758 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.29 | 169.29 | 169.29 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35084 | 0.35084 | 0.35084 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.2571 | 3.2571 | 3.2571 | 0.0 | 1.88 Other | | 0.7691 | | | 0.44 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: 215669 ave 215669 max 215669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215669 Ave neighs/atom = 107.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371442905587, Press = 0.0942191868223635 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 314.26229 -16474.569 0 -16393.366 -3303.6948 32334.802 130000 316.75124 -16474.977 0 -16393.131 2935.8513 32271.52 Loop time of 173.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.266 hours/ns, 5.755 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.22 | 170.22 | 170.22 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1761 | 1.1761 | 1.1761 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.8795 | 1.8795 | 1.8795 | 0.0 | 1.08 Other | | 0.4803 | | | 0.28 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: 215707 ave 215707 max 215707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215707 Ave neighs/atom = 107.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352444850085, Press = -0.371469738148559 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 316.75124 -16474.977 0 -16393.131 2935.8513 32271.52 131000 316.89455 -16471.376 0 -16389.493 -1814.5539 32323.196 Loop time of 172.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.857 hours/ns, 5.804 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 | 169.48 | 169.48 | 169.48 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21239 | 0.21239 | 0.21239 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.3944 | 2.3944 | 2.3944 | 0.0 | 1.39 Other | | 0.1958 | | | 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: 215576 ave 215576 max 215576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215576 Ave neighs/atom = 107.788 Neighbor list builds = 0 Dangerous builds = 0 32300.8038331819 ALL DONE Total wall time: 6:37:33