LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -6838.4284 0 -6676.5576 767.95126 225140.69 1000 316.16971 -6658.6334 0 -6495.2017 -108.84772 230629.28 Loop time of 2105.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 584.954 hours/ns, 0.475 timesteps/s 11.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2076.8 | 2076.8 | 2076.8 | 0.0 | 98.62 Neigh | 13.376 | 13.376 | 13.376 | 0.0 | 0.64 Comm | 3.4448 | 3.4448 | 3.4448 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 10.354 | 10.354 | 10.354 | 0.0 | 0.49 Other | | 1.85 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975322 ave 975322 max 975322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975322 Ave neighs/atom = 243.831 Neighbor list builds = 7 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 316.16971 -6658.6334 0 -6495.2017 -108.84772 230629.28 2000 322.95984 -6669.694 0 -6502.7524 -108.19279 230385 Loop time of 1996.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 554.586 hours/ns, 0.501 timesteps/s 12.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1968.2 | 1968.2 | 1968.2 | 0.0 | 98.58 Neigh | 9.4073 | 9.4073 | 9.4073 | 0.0 | 0.47 Comm | 2.8598 | 2.8598 | 2.8598 | 0.0 | 0.14 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 14.01 | 14.01 | 14.01 | 0.0 | 0.70 Other | | 2.07 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975215 ave 975215 max 975215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975215 Ave neighs/atom = 243.804 Neighbor list builds = 6 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 322.95984 -6669.694 0 -6502.7524 -108.19279 230385 3000 319.64793 -6676.0216 0 -6510.7919 39.018473 229969.71 Loop time of 1924.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 534.505 hours/ns, 0.520 timesteps/s 12.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1902.8 | 1902.8 | 1902.8 | 0.0 | 98.89 Neigh | 8.5386 | 8.5386 | 8.5386 | 0.0 | 0.44 Comm | 1.7711 | 1.7711 | 1.7711 | 0.0 | 0.09 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 8.3624 | 8.3624 | 8.3624 | 0.0 | 0.43 Other | | 2.775 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975318 ave 975318 max 975318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975318 Ave neighs/atom = 243.829 Neighbor list builds = 6 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 319.64793 -6676.0216 0 -6510.7919 39.018473 229969.71 4000 302.56478 -6675.305 0 -6518.9058 32.602426 229885.47 Loop time of 1833.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.047 ns/day, 509.213 hours/ns, 0.546 timesteps/s 13.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1813.3 | 1813.3 | 1813.3 | 0.0 | 98.92 Neigh | 8.4224 | 8.4224 | 8.4224 | 0.0 | 0.46 Comm | 3.465 | 3.465 | 3.465 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.8815 | 6.8815 | 6.8815 | 0.0 | 0.38 Other | | 1.091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975352 ave 975352 max 975352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975352 Ave neighs/atom = 243.838 Neighbor list builds = 6 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 302.56478 -6675.305 0 -6518.9058 32.602426 229885.47 5000 318.16359 -6667.264 0 -6502.8016 -67.83138 230369.54 Loop time of 1705.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 473.628 hours/ns, 0.586 timesteps/s 14.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1682.6 | 1682.6 | 1682.6 | 0.0 | 98.68 Neigh | 7.3617 | 7.3617 | 7.3617 | 0.0 | 0.43 Comm | 3.3749 | 3.3749 | 3.3749 | 0.0 | 0.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 10.142 | 10.142 | 10.142 | 0.0 | 0.59 Other | | 1.549 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974030 ave 974030 max 974030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974030 Ave neighs/atom = 243.507 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 321.191149869704, Press = -86.3023995756181 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 318.16359 -6667.264 0 -6502.8016 -67.83138 230369.54 6000 304.01717 -6674.4774 0 -6517.3274 173.15342 229629.36 Loop time of 1629.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 452.661 hours/ns, 0.614 timesteps/s 14.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1608.6 | 1608.6 | 1608.6 | 0.0 | 98.71 Neigh | 8.3154 | 8.3154 | 8.3154 | 0.0 | 0.51 Comm | 3.4872 | 3.4872 | 3.4872 | 0.0 | 0.21 Output | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.00 Modify | 8.0975 | 8.0975 | 8.0975 | 0.0 | 0.50 Other | | 1.053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 976806 ave 976806 max 976806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976806 Ave neighs/atom = 244.202 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.583569960072, Press = -3.04850733832017 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 304.01717 -6674.4774 0 -6517.3274 173.15342 229629.36 7000 317.47988 -6666.3522 0 -6502.2433 -220.92605 230698.29 Loop time of 1575.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 437.755 hours/ns, 0.635 timesteps/s 15.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1556.4 | 1556.4 | 1556.4 | 0.0 | 98.76 Neigh | 7.5091 | 7.5091 | 7.5091 | 0.0 | 0.48 Comm | 2.3977 | 2.3977 | 2.3977 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 8.2859 | 8.2859 | 8.2859 | 0.0 | 0.53 Other | | 1.301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 976433 ave 976433 max 976433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976433 Ave neighs/atom = 244.108 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.137972868539, Press = 2.12688070250589 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 317.47988 -6666.3522 0 -6502.2433 -220.92605 230698.29 8000 313.70072 -6672.5253 0 -6510.3699 20.89725 230021.22 Loop time of 1344.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.372 hours/ns, 0.744 timesteps/s 18.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1329.9 | 1329.9 | 1329.9 | 0.0 | 98.94 Neigh | 6.0186 | 6.0186 | 6.0186 | 0.0 | 0.45 Comm | 1.2983 | 1.2983 | 1.2983 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.9955 | 5.9955 | 5.9955 | 0.0 | 0.45 Other | | 0.9397 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974327 ave 974327 max 974327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974327 Ave neighs/atom = 243.582 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.467616677161, Press = -5.5335324340799 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 313.70072 -6672.5253 0 -6510.3699 20.89725 230021.22 9000 317.59266 -6669.4543 0 -6505.287 75.81809 230003.63 Loop time of 1273.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.068 ns/day, 353.732 hours/ns, 0.785 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1258.1 | 1258.1 | 1258.1 | 0.0 | 98.80 Neigh | 6.0262 | 6.0262 | 6.0262 | 0.0 | 0.47 Comm | 1.5307 | 1.5307 | 1.5307 | 0.0 | 0.12 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 6.232 | 6.232 | 6.232 | 0.0 | 0.49 Other | | 1.5 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975905 ave 975905 max 975905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975905 Ave neighs/atom = 243.976 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.711758735031, Press = 0.0688631283959363 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 317.59266 -6669.4543 0 -6505.287 75.81809 230003.63 10000 306.30451 -6670.64 0 -6512.3077 -70.837105 230228.65 Loop time of 1234.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 342.955 hours/ns, 0.810 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 | 1218.7 | 1218.7 | 1218.7 | 0.0 | 98.71 Neigh | 5.9258 | 5.9258 | 5.9258 | 0.0 | 0.48 Comm | 2.067 | 2.067 | 2.067 | 0.0 | 0.17 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 6.5168 | 6.5168 | 6.5168 | 0.0 | 0.53 Other | | 1.404 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973890 ave 973890 max 973890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973890 Ave neighs/atom = 243.472 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.746938502973, Press = -1.58474192610892 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 306.30451 -6670.64 0 -6512.3077 -70.837105 230228.65 11000 317.08876 -6663.3785 0 -6499.4717 58.977135 230174.27 Loop time of 1587.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 440.857 hours/ns, 0.630 timesteps/s 15.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569.3 | 1569.3 | 1569.3 | 0.0 | 98.88 Neigh | 7.0976 | 7.0976 | 7.0976 | 0.0 | 0.45 Comm | 3.2198 | 3.2198 | 3.2198 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 6.1938 | 6.1938 | 6.1938 | 0.0 | 0.39 Other | | 1.296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974614 ave 974614 max 974614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974614 Ave neighs/atom = 243.654 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.811595532714, Press = -1.1579253927754 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 317.08876 -6663.3785 0 -6499.4717 58.977135 230174.27 12000 313.43348 -6668.2829 0 -6506.2655 -99.350542 230375.54 Loop time of 1588.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 441.151 hours/ns, 0.630 timesteps/s 15.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.8 | 1567.8 | 1567.8 | 0.0 | 98.72 Neigh | 7.98 | 7.98 | 7.98 | 0.0 | 0.50 Comm | 2.2295 | 2.2295 | 2.2295 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 7.3185 | 7.3185 | 7.3185 | 0.0 | 0.46 Other | | 2.859 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975483 ave 975483 max 975483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975483 Ave neighs/atom = 243.871 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.817433140559, Press = -0.371139104805741 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 313.43348 -6668.2829 0 -6506.2655 -99.350542 230375.54 13000 306.47162 -6666.5517 0 -6508.133 85.97101 229995.81 Loop time of 1606.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 446.147 hours/ns, 0.623 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.5 | 1579.5 | 1579.5 | 0.0 | 98.34 Neigh | 7.8508 | 7.8508 | 7.8508 | 0.0 | 0.49 Comm | 2.7674 | 2.7674 | 2.7674 | 0.0 | 0.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 14.478 | 14.478 | 14.478 | 0.0 | 0.90 Other | | 1.544 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973937 ave 973937 max 973937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973937 Ave neighs/atom = 243.484 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.798262884515, Press = -2.26547683298922 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 306.47162 -6666.5517 0 -6508.133 85.97101 229995.81 14000 308.46196 -6670.6382 0 -6511.1908 185.00432 229698.64 Loop time of 1518.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.057 ns/day, 421.869 hours/ns, 0.658 timesteps/s 15.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1499.4 | 1499.4 | 1499.4 | 0.0 | 98.73 Neigh | 7.8776 | 7.8776 | 7.8776 | 0.0 | 0.52 Comm | 2.905 | 2.905 | 2.905 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 7.4565 | 7.4565 | 7.4565 | 0.0 | 0.49 Other | | 1.073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975661 ave 975661 max 975661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975661 Ave neighs/atom = 243.915 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.744323181385, Press = 0.799090137959445 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 308.46196 -6670.6382 0 -6511.1908 185.00432 229698.64 15000 308.93217 -6670.5277 0 -6510.8372 -146.75732 230386.13 Loop time of 1449.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.060 ns/day, 402.725 hours/ns, 0.690 timesteps/s 16.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1425.6 | 1425.6 | 1425.6 | 0.0 | 98.33 Neigh | 8.6013 | 8.6013 | 8.6013 | 0.0 | 0.59 Comm | 6.0464 | 6.0464 | 6.0464 | 0.0 | 0.42 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 8.3422 | 8.3422 | 8.3422 | 0.0 | 0.58 Other | | 1.205 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974241 ave 974241 max 974241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974241 Ave neighs/atom = 243.56 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.775371015056, Press = -0.725091698923331 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 308.93217 -6670.5277 0 -6510.8372 -146.75732 230386.13 16000 319.85684 -6671.3814 0 -6506.0437 88.877636 229942.94 Loop time of 1462.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.117 hours/ns, 0.684 timesteps/s 16.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1435.5 | 1435.5 | 1435.5 | 0.0 | 98.19 Neigh | 7.3825 | 7.3825 | 7.3825 | 0.0 | 0.50 Comm | 3.3455 | 3.3455 | 3.3455 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 14.179 | 14.179 | 14.179 | 0.0 | 0.97 Other | | 1.604 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975119 ave 975119 max 975119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975119 Ave neighs/atom = 243.78 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.66569003057, Press = -0.534111510833333 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 319.85684 -6671.3814 0 -6506.0437 88.877636 229942.94 17000 311.78353 -6670.7171 0 -6509.5527 -24.151009 230144.37 Loop time of 1627.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 452.218 hours/ns, 0.614 timesteps/s 14.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1608.4 | 1608.4 | 1608.4 | 0.0 | 98.80 Neigh | 7.9644 | 7.9644 | 7.9644 | 0.0 | 0.49 Comm | 2.7962 | 2.7962 | 2.7962 | 0.0 | 0.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 6.9271 | 6.9271 | 6.9271 | 0.0 | 0.43 Other | | 1.916 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975151 ave 975151 max 975151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975151 Ave neighs/atom = 243.788 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.610194877833, Press = -0.317826489870929 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 311.78353 -6670.7171 0 -6509.5527 -24.151009 230144.37 18000 312.13639 -6672.9873 0 -6511.6404 -17.731582 230088.61 Loop time of 1491.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 414.202 hours/ns, 0.671 timesteps/s 16.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1473.5 | 1473.5 | 1473.5 | 0.0 | 98.82 Neigh | 7.6136 | 7.6136 | 7.6136 | 0.0 | 0.51 Comm | 2.6456 | 2.6456 | 2.6456 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 6.1635 | 6.1635 | 6.1635 | 0.0 | 0.41 Other | | 1.191 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974857 ave 974857 max 974857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974857 Ave neighs/atom = 243.714 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.635101872101, Press = -0.411074615638155 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 312.13639 -6672.9873 0 -6511.6404 -17.731582 230088.61 19000 319.71025 -6670.8447 0 -6505.5828 1.6183172 230141.81 Loop time of 1465.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 407.018 hours/ns, 0.682 timesteps/s 16.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1448.4 | 1448.4 | 1448.4 | 0.0 | 98.85 Neigh | 7.025 | 7.025 | 7.025 | 0.0 | 0.48 Comm | 2.3636 | 2.3636 | 2.3636 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 6.2243 | 6.2243 | 6.2243 | 0.0 | 0.42 Other | | 1.215 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975599 ave 975599 max 975599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975599 Ave neighs/atom = 243.9 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.577841426336, Press = -0.373301817768298 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 319.71025 -6670.8447 0 -6505.5828 1.6183172 230141.81 20000 314.15189 -6669.5203 0 -6507.1317 -40.953761 230229.84 Loop time of 1657.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 460.534 hours/ns, 0.603 timesteps/s 14.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1637.3 | 1637.3 | 1637.3 | 0.0 | 98.76 Neigh | 8.3513 | 8.3513 | 8.3513 | 0.0 | 0.50 Comm | 1.6361 | 1.6361 | 1.6361 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 8.0966 | 8.0966 | 8.0966 | 0.0 | 0.49 Other | | 2.537 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975144 ave 975144 max 975144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975144 Ave neighs/atom = 243.786 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.519384618272, Press = -0.32638397569499 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 314.15189 -6669.5203 0 -6507.1317 -40.953761 230229.84 21000 312.02015 -6668.7603 0 -6507.4736 17.732916 230121.18 Loop time of 1681.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 466.959 hours/ns, 0.595 timesteps/s 14.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1661 | 1661 | 1661 | 0.0 | 98.81 Neigh | 8.4391 | 8.4391 | 8.4391 | 0.0 | 0.50 Comm | 3.1413 | 3.1413 | 3.1413 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 6.3565 | 6.3565 | 6.3565 | 0.0 | 0.38 Other | | 2.137 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974839 ave 974839 max 974839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974839 Ave neighs/atom = 243.71 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.462534098132, Press = -0.540783419233246 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 312.02015 -6668.7603 0 -6507.4736 17.732916 230121.18 22000 313.35532 -6671.9108 0 -6509.9339 147.82155 229776.97 Loop time of 1707.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 474.244 hours/ns, 0.586 timesteps/s 14.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1686.7 | 1686.7 | 1686.7 | 0.0 | 98.79 Neigh | 8.0751 | 8.0751 | 8.0751 | 0.0 | 0.47 Comm | 2.294 | 2.294 | 2.294 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 8.5183 | 8.5183 | 8.5183 | 0.0 | 0.50 Other | | 1.712 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975660 ave 975660 max 975660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975660 Ave neighs/atom = 243.915 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.501731193311, Press = 0.00662366879960521 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 313.35532 -6671.9108 0 -6509.9339 147.82155 229776.97 23000 312.77666 -6665.2043 0 -6503.5265 -267.61086 230772.5 Loop time of 1649.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 458.085 hours/ns, 0.606 timesteps/s 14.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1629.3 | 1629.3 | 1629.3 | 0.0 | 98.80 Neigh | 7.7561 | 7.7561 | 7.7561 | 0.0 | 0.47 Comm | 2.6081 | 2.6081 | 2.6081 | 0.0 | 0.16 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 7.8774 | 7.8774 | 7.8774 | 0.0 | 0.48 Other | | 1.551 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974653 ave 974653 max 974653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974653 Ave neighs/atom = 243.663 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.488421669481, Press = -0.287775322065652 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 312.77666 -6665.2043 0 -6503.5265 -267.61086 230772.5 24000 312.00672 -6672.2489 0 -6510.9691 123.61041 229819.72 Loop time of 1619.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 449.830 hours/ns, 0.618 timesteps/s 14.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1591.5 | 1591.5 | 1591.5 | 0.0 | 98.28 Neigh | 10.278 | 10.278 | 10.278 | 0.0 | 0.63 Comm | 5.8926 | 5.8926 | 5.8926 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 10.361 | 10.361 | 10.361 | 0.0 | 0.64 Other | | 1.314 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975515 ave 975515 max 975515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975515 Ave neighs/atom = 243.879 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.421383229874, Press = -0.814087176987858 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 312.00672 -6672.2489 0 -6510.9691 123.61041 229819.72 25000 317.71223 -6671.4751 0 -6507.246 23.366551 230067.22 Loop time of 1522.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.057 ns/day, 423.002 hours/ns, 0.657 timesteps/s 15.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1502.7 | 1502.7 | 1502.7 | 0.0 | 98.68 Neigh | 7.5653 | 7.5653 | 7.5653 | 0.0 | 0.50 Comm | 2.6723 | 2.6723 | 2.6723 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 8.9856 | 8.9856 | 8.9856 | 0.0 | 0.59 Other | | 0.8951 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975680 ave 975680 max 975680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975680 Ave neighs/atom = 243.92 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.43268609156, Press = -0.00624610601655204 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 317.71223 -6671.4751 0 -6507.246 23.366551 230067.22 26000 314.25187 -6671.0588 0 -6508.6185 -46.894578 230202.84 Loop time of 1458.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 405.201 hours/ns, 0.686 timesteps/s 16.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1441.8 | 1441.8 | 1441.8 | 0.0 | 98.84 Neigh | 6.8031 | 6.8031 | 6.8031 | 0.0 | 0.47 Comm | 1.7444 | 1.7444 | 1.7444 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 6.9919 | 6.9919 | 6.9919 | 0.0 | 0.48 Other | | 1.374 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975032 ave 975032 max 975032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975032 Ave neighs/atom = 243.758 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.401985190213, Press = -0.256372345622288 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 314.25187 -6671.0588 0 -6508.6185 -46.894578 230202.84 27000 316.81108 -6669.8482 0 -6506.0849 14.663348 230115.98 Loop time of 1432.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.060 ns/day, 397.783 hours/ns, 0.698 timesteps/s 16.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1404.9 | 1404.9 | 1404.9 | 0.0 | 98.10 Neigh | 7.4627 | 7.4627 | 7.4627 | 0.0 | 0.52 Comm | 2.447 | 2.447 | 2.447 | 0.0 | 0.17 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 14.71 | 14.71 | 14.71 | 0.0 | 1.03 Other | | 2.524 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975039 ave 975039 max 975039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975039 Ave neighs/atom = 243.76 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.409449746868, Press = -0.394307244712145 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 316.81108 -6669.8482 0 -6506.0849 14.663348 230115.98 28000 314.79606 -6667.6463 0 -6504.9247 57.493258 230078.43 Loop time of 1365.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 379.318 hours/ns, 0.732 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1348.3 | 1348.3 | 1348.3 | 0.0 | 98.74 Neigh | 6.8105 | 6.8105 | 6.8105 | 0.0 | 0.50 Comm | 2.1288 | 2.1288 | 2.1288 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 7.1091 | 7.1091 | 7.1091 | 0.0 | 0.52 Other | | 1.221 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975691 ave 975691 max 975691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975691 Ave neighs/atom = 243.923 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.378618948863, Press = -0.0888564006942595 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 314.79606 -6667.6463 0 -6504.9247 57.493258 230078.43 29000 320.76049 -6671.1262 0 -6505.3215 -190.83779 230528.11 Loop time of 1290.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 358.379 hours/ns, 0.775 timesteps/s 18.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1259.9 | 1259.9 | 1259.9 | 0.0 | 97.65 Neigh | 6.2936 | 6.2936 | 6.2936 | 0.0 | 0.49 Comm | 2.4173 | 2.4173 | 2.4173 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 17.032 | 17.032 | 17.032 | 0.0 | 1.32 Other | | 4.546 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974688 ave 974688 max 974688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974688 Ave neighs/atom = 243.672 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.367638259325, Press = -0.307824592676893 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 320.76049 -6671.1262 0 -6505.3215 -190.83779 230528.11 30000 313.38602 -6670.0514 0 -6508.0587 117.17847 229887.6 Loop time of 1247.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 346.494 hours/ns, 0.802 timesteps/s 19.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1231.2 | 1231.2 | 1231.2 | 0.0 | 98.70 Neigh | 6.2012 | 6.2012 | 6.2012 | 0.0 | 0.50 Comm | 1.9841 | 1.9841 | 1.9841 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 6.4289 | 6.4289 | 6.4289 | 0.0 | 0.52 Other | | 1.583 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 974130 ave 974130 max 974130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974130 Ave neighs/atom = 243.532 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.316497908094, Press = -0.474509132874501 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 313.38602 -6670.0514 0 -6508.0587 117.17847 229887.6 31000 310.51894 -6672.0117 0 -6511.501 75.826649 229909.84 Loop time of 1219.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 338.725 hours/ns, 0.820 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1203.6 | 1203.6 | 1203.6 | 0.0 | 98.70 Neigh | 5.972 | 5.972 | 5.972 | 0.0 | 0.49 Comm | 2.1217 | 2.1217 | 2.1217 | 0.0 | 0.17 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 5.8039 | 5.8039 | 5.8039 | 0.0 | 0.48 Other | | 1.949 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 975251 ave 975251 max 975251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975251 Ave neighs/atom = 243.813 Neighbor list builds = 6 Dangerous builds = 0 230112.25166338 ALL DONE Total wall time: 13:26:03