LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -14160 0 -13998.129 3659.8745 47241.631 1000 327.66118 -13990.682 0 -13821.31 -756.73526 48015.24 Loop time of 9.07493 on 1 procs for 1000 steps with 4000 atoms Performance: 9.521 ns/day, 2.521 hours/ns, 110.194 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7611 | 8.7611 | 8.7611 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079862 | 0.079862 | 0.079862 | 0.0 | 0.88 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20565 | 0.20565 | 0.20565 | 0.0 | 2.27 Other | | 0.02832 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 327.66118 -13990.682 0 -13821.31 -756.73526 48015.24 2000 309.8199 -13996.932 0 -13836.782 -403.81917 47973.801 Loop time of 10.8286 on 1 procs for 1000 steps with 4000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.348 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051538 | 0.051538 | 0.051538 | 0.0 | 0.48 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 1.13 Other | | 0.04457 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 314449 ave 314449 max 314449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314449 Ave neighs/atom = 78.6123 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 309.8199 -13996.932 0 -13836.782 -403.81917 47973.801 3000 314.12059 -13988.967 0 -13826.594 1276.5566 47943.477 Loop time of 10.6267 on 1 procs for 1000 steps with 4000 atoms Performance: 8.130 ns/day, 2.952 hours/ns, 94.103 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.14 | 10.14 | 10.14 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029901 | 0.029901 | 0.029901 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14434 | 0.14434 | 0.14434 | 0.0 | 1.40 Other | | 0.01764 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317446 ave 317446 max 317446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317446 Ave neighs/atom = 79.3615 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 289.74674 -13998.233 0 -13848.46 890.14569 47914.166 4000 284.61281 -14004.903 0 -13857.784 -194.22978 47926.154 Loop time of 9.22855 on 1 procs for 1000 steps with 4000 atoms Performance: 9.362 ns/day, 2.563 hours/ns, 108.359 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0096 | 9.0096 | 9.0096 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 1.79 Other | | 0.02916 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315686 ave 315686 max 315686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315686 Ave neighs/atom = 78.9215 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 284.61281 -14004.903 0 -13857.784 -194.22978 47926.154 5000 300.60281 -14003.385 0 -13848 438.04621 47914.66 Loop time of 10.1153 on 1 procs for 1000 steps with 4000 atoms Performance: 8.542 ns/day, 2.810 hours/ns, 98.860 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8887 | 9.8887 | 9.8887 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036125 | 0.036125 | 0.036125 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17355 | 0.17355 | 0.17355 | 0.0 | 1.72 Other | | 0.01688 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316177 ave 316177 max 316177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316177 Ave neighs/atom = 79.0443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.880760351432, Press = 7.33474252952457 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 300.60281 -14003.385 0 -13848 438.04621 47914.66 6000 293.39472 -14007.982 0 -13856.323 -437.49247 47927.929 Loop time of 11.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 7.479 ns/day, 3.209 hours/ns, 86.560 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27049 | 0.27049 | 0.27049 | 0.0 | 2.34 Other | | 0.01597 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316164 ave 316164 max 316164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316164 Ave neighs/atom = 79.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.320647049687, Press = 3.07559184639601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 293.39472 -14007.982 0 -13856.323 -437.49247 47927.929 7000 289.95675 -14000.374 0 -13850.492 760.0932 47907.568 Loop time of 9.62649 on 1 procs for 1000 steps with 4000 atoms Performance: 8.975 ns/day, 2.674 hours/ns, 103.880 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4095 | 9.4095 | 9.4095 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035164 | 0.035164 | 0.035164 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 1.72 Other | | 0.01637 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316556 ave 316556 max 316556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316556 Ave neighs/atom = 79.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329779364931, Press = 0.722377765238204 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 289.95675 -14000.374 0 -13850.492 760.0932 47907.568 8000 294.51726 -14006.568 0 -13854.328 -885.29085 47944.909 Loop time of 10.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 8.627 ns/day, 2.782 hours/ns, 99.853 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8137 | 9.8137 | 9.8137 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023263 | 0.023263 | 0.023263 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 1.60 Other | | 0.0171 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315948 ave 315948 max 315948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315948 Ave neighs/atom = 78.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.061356106986, Press = -5.9667340796661 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 294.51726 -14006.568 0 -13854.328 -885.29085 47944.909 9000 290.32526 -14000.232 0 -13850.159 1629.7084 47879.3 Loop time of 11.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.993 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053021 | 0.053021 | 0.053021 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 1.40 Other | | 0.03039 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316294 ave 316294 max 316294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316294 Ave neighs/atom = 79.0735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746837115096, Press = 5.24921826872128 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 290.32526 -14000.232 0 -13850.159 1629.7084 47879.3 10000 291.0761 -13999.507 0 -13849.046 -1613.3116 47998.074 Loop time of 9.9852 on 1 procs for 1000 steps with 4000 atoms Performance: 8.653 ns/day, 2.774 hours/ns, 100.148 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.703 | 9.703 | 9.703 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2252 | 0.2252 | 0.2252 | 0.0 | 2.26 Other | | 0.03219 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316156 ave 316156 max 316156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316156 Ave neighs/atom = 79.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8489996625, Press = -7.65274905934743 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 291.0761 -13999.507 0 -13849.046 -1613.3116 47998.074 11000 291.94543 -14000.499 0 -13849.589 2176.7306 47859.189 Loop time of 10.588 on 1 procs for 1000 steps with 4000 atoms Performance: 8.160 ns/day, 2.941 hours/ns, 94.447 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036577 | 0.036577 | 0.036577 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22253 | 0.22253 | 0.22253 | 0.0 | 2.10 Other | | 0.017 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min00 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313381 ave 313381 max 313381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313381 Ave neighs/atom = 78.3452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408239986415, Press = 2.6365119164345 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 335.17937 -13982.769 0 -13809.511 961.15584 47986.897 12000 333.94463 -13983.521 0 -13810.901 1520.9626 47960.196 Loop time of 10.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.500 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041669 | 0.041669 | 0.041669 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18052 | 0.18052 | 0.18052 | 0.0 | 1.69 Other | | 0.01707 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313386 ave 313386 max 313386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313386 Ave neighs/atom = 78.3465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.656484695599, Press = 7.38752623535479 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.94463 -13983.521 0 -13810.901 1520.9626 47960.196 13000 336.48986 -13979.331 0 -13805.395 718.00595 48006.458 Loop time of 9.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 9.291 ns/day, 2.583 hours/ns, 107.534 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1321 | 9.1321 | 9.1321 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02507 | 0.02507 | 0.02507 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12556 | 0.12556 | 0.12556 | 0.0 | 1.35 Other | | 0.0166 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313921 ave 313921 max 313921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313921 Ave neighs/atom = 78.4802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544972566994, Press = 11.227018505655 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 336.48986 -13979.331 0 -13805.395 718.00595 48006.458 14000 329.1273 -13980.425 0 -13810.296 -460.10818 48040.198 Loop time of 9.79876 on 1 procs for 1000 steps with 4000 atoms Performance: 8.817 ns/day, 2.722 hours/ns, 102.054 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6093 | 9.6093 | 9.6093 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023878 | 0.023878 | 0.023878 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 1.24 Other | | 0.04416 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313310 ave 313310 max 313310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313310 Ave neighs/atom = 78.3275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.699414797578, Press = 5.27799666950386 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 329.1273 -13980.425 0 -13810.296 -460.10818 48040.198 15000 334.41764 -13979.006 0 -13806.142 -880.35799 48066.488 Loop time of 9.83802 on 1 procs for 1000 steps with 4000 atoms Performance: 8.782 ns/day, 2.733 hours/ns, 101.646 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6194 | 9.6194 | 9.6194 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057807 | 0.057807 | 0.057807 | 0.0 | 0.59 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.14416 | 0.14416 | 0.14416 | 0.0 | 1.47 Other | | 0.01663 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312948 ave 312948 max 312948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312948 Ave neighs/atom = 78.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.695499024521, Press = 0.671475495453539 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 334.41764 -13979.006 0 -13806.142 -880.35799 48066.488 16000 331.56342 -13982.049 0 -13810.66 -1171.5194 48062.269 Loop time of 10.8056 on 1 procs for 1000 steps with 4000 atoms Performance: 7.996 ns/day, 3.002 hours/ns, 92.544 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052357 | 0.052357 | 0.052357 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18063 | 0.18063 | 0.18063 | 0.0 | 1.67 Other | | 0.03213 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312909 ave 312909 max 312909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312909 Ave neighs/atom = 78.2272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.649621021743, Press = -1.69885192781363 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 331.56342 -13982.049 0 -13810.66 -1171.5194 48062.269 17000 343.67754 -13982.641 0 -13804.99 -1276.1966 48070.024 Loop time of 9.54 on 1 procs for 1000 steps with 4000 atoms Performance: 9.057 ns/day, 2.650 hours/ns, 104.822 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3007 | 9.3007 | 9.3007 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024599 | 0.024599 | 0.024599 | 0.0 | 0.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18215 | 0.18215 | 0.18215 | 0.0 | 1.91 Other | | 0.03252 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312820 ave 312820 max 312820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312820 Ave neighs/atom = 78.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.795398215602, Press = -3.80459432412083 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 343.67754 -13982.641 0 -13804.99 -1276.1966 48070.024 18000 329.72355 -13982.495 0 -13812.057 162.64095 48012.492 Loop time of 8.44321 on 1 procs for 1000 steps with 4000 atoms Performance: 10.233 ns/day, 2.345 hours/ns, 118.438 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2706 | 8.2706 | 8.2706 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039412 | 0.039412 | 0.039412 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11693 | 0.11693 | 0.11693 | 0.0 | 1.38 Other | | 0.01628 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312995 ave 312995 max 312995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312995 Ave neighs/atom = 78.2488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.772348876132, Press = -3.83724132880536 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 329.72355 -13982.495 0 -13812.057 162.64095 48012.492 19000 333.21599 -13981.113 0 -13808.87 350.59338 48011.797 Loop time of 9.83314 on 1 procs for 1000 steps with 4000 atoms Performance: 8.787 ns/day, 2.731 hours/ns, 101.697 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.563 | 9.563 | 9.563 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21606 | 0.21606 | 0.21606 | 0.0 | 2.20 Other | | 0.03011 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313436 ave 313436 max 313436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313436 Ave neighs/atom = 78.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.661015382306, Press = -1.78426431951172 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.21599 -13981.113 0 -13808.87 350.59338 48011.797 20000 332.124 -13990.577 0 -13818.899 370.56107 47975.846 Loop time of 8.46387 on 1 procs for 1000 steps with 4000 atoms Performance: 10.208 ns/day, 2.351 hours/ns, 118.149 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2509 | 8.2509 | 8.2509 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1743 | 0.1743 | 0.1743 | 0.0 | 2.06 Other | | 0.01577 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313306 ave 313306 max 313306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313306 Ave neighs/atom = 78.3265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513555906791, Press = -0.662785694711304 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 332.124 -13990.577 0 -13818.899 370.56107 47975.846 21000 333.30058 -13981.562 0 -13809.275 597.43625 48002.315 Loop time of 9.22153 on 1 procs for 1000 steps with 4000 atoms Performance: 9.369 ns/day, 2.562 hours/ns, 108.442 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0173 | 9.0173 | 9.0173 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 1.77 Other | | 0.01669 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 314760 ave 314760 max 314760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314760 Ave neighs/atom = 78.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373902221082, Press = 0.141797148339385 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 333.30058 -13981.562 0 -13809.275 597.43625 48002.315 22000 330.84091 -13980.836 0 -13809.821 86.135068 48020.616 Loop time of 8.67715 on 1 procs for 1000 steps with 4000 atoms Performance: 9.957 ns/day, 2.410 hours/ns, 115.245 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4905 | 8.4905 | 8.4905 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033799 | 0.033799 | 0.033799 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13631 | 0.13631 | 0.13631 | 0.0 | 1.57 Other | | 0.01649 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313556 ave 313556 max 313556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313556 Ave neighs/atom = 78.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288267472515, Press = 0.319388704329633 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 330.84091 -13980.836 0 -13809.821 86.135068 48020.616 23000 327.69004 -13979.616 0 -13810.229 -471.24403 48044.498 Loop time of 9.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 8.931 ns/day, 2.687 hours/ns, 103.373 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4486 | 9.4486 | 9.4486 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1702 | 0.1702 | 0.1702 | 0.0 | 1.76 Other | | 0.01586 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313041 ave 313041 max 313041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313041 Ave neighs/atom = 78.2602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242112821857, Press = 0.750378619714799 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 327.69004 -13979.616 0 -13810.229 -471.24403 48044.498 24000 338.05671 -13980.973 0 -13806.228 -1709.5456 48088.44 Loop time of 7.94413 on 1 procs for 1000 steps with 4000 atoms Performance: 10.876 ns/day, 2.207 hours/ns, 125.879 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7612 | 7.7612 | 7.7612 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 1.80 Other | | 0.01623 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312941 ave 312941 max 312941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312941 Ave neighs/atom = 78.2352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359904746481, Press = -0.929849584593635 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 338.05671 -13980.973 0 -13806.228 -1709.5456 48088.44 25000 337.07098 -13981.066 0 -13806.831 -1830.054 48092.229 Loop time of 8.60401 on 1 procs for 1000 steps with 4000 atoms Performance: 10.042 ns/day, 2.390 hours/ns, 116.225 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4086 | 8.4086 | 8.4086 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036244 | 0.036244 | 0.036244 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 1.54 Other | | 0.033 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315023 ave 315023 max 315023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315023 Ave neighs/atom = 78.7558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039010303582, Press = 3.5095791423251 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 308.92812 -13992.303 0 -13832.615 1049.1855 47935.48 26000 318.14514 -13991.509 0 -13827.056 -3431.0868 48103.499 Loop time of 11.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 7.358 ns/day, 3.262 hours/ns, 85.163 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024631 | 0.024631 | 0.024631 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.70 Other | | 0.01708 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315296 ave 315296 max 315296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315296 Ave neighs/atom = 78.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033528941457, Press = -0.237694189251757 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 318.14514 -13991.509 0 -13827.056 -3431.0868 48103.499 27000 303.62352 -13992.068 0 -13835.121 206.58711 47962.596 Loop time of 9.63277 on 1 procs for 1000 steps with 4000 atoms Performance: 8.969 ns/day, 2.676 hours/ns, 103.812 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4615 | 9.4615 | 9.4615 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13133 | 0.13133 | 0.13133 | 0.0 | 1.36 Other | | 0.01657 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313524 ave 313524 max 313524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313524 Ave neighs/atom = 78.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.095636940838, Press = -1.93784720094563 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 303.62352 -13992.068 0 -13835.121 206.58711 47962.596 28000 316.3241 -13989.449 0 -13825.938 1028.49 47948.821 Loop time of 9.41634 on 1 procs for 1000 steps with 4000 atoms Performance: 9.176 ns/day, 2.616 hours/ns, 106.198 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threadsthreads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4032 | 8.4032 | 8.4032 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 1.78 Other | | 0.01664 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315967 ave 315967 max 315967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315967 Ave neighs/atom = 78.9917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790013716833, Press = 0.838005503932607 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 293.96295 -14006.576 0 -13854.623 211.43891 47908.261 29000 294.74877 -14003.123 0 -13850.764 -1216.0029 47971.835 Loop time of 8.04337 on 1 procs for 1000 steps with 4000 atoms Performance: 10.742 ns/day, 2.234 hours/ns, 124.326 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.834 | 7.834 | 7.834 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 2.08 Other | | 0.01701 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316608 ave 316608 max 316608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316608 Ave neighs/atom = 79.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795424321919, Press = -1.98280102772155 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 294.74877 -14003.123 0 -13850.764 -1216.0029 47971.835 30000 292.22986 -14006.821 0 -13855.764 1094.9074 47877.274 Loop time of 7.09979 on 1 procs for 1000 steps with 4000 atoms Performance: 12.169 ns/day, 1.972 hours/ns, 140.849 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9234 | 6.9234 | 6.9234 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.31 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.95 Other | | 0.01612 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315434 ave 315434 max 315434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315434 Ave neighs/atom = 78.8585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851926628743, Press = 1.11490565818534 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 292.22986 -14006.821 0 -13855.764 1094.9074 47877.274 31000 290.29772 -14002.036 0 -13851.977 -2827.3298 48030.969 Loop time of 6.79456 on 1 procs for 1000 steps with 4000 atoms Performance: 12.716 ns/day, 1.887 hours/ns, 147.177 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6301 | 6.6301 | 6.6301 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.32 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12646 | 0.12646 | 0.12646 | 0.0 | 1.86 Other | | 0.01613 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316786 ave 316786 max 316786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316786 Ave neighs/atom = 79.1965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863285608432, Press = -1.30427908487158 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 290.29772 -14002.036 0 -13851.977 -2827.3298 48030.969 32000 289.29624 -14003.309 0 -13853.768 2048.68 47851.724 Loop time of 6.83799 on 1 procs for 1000 steps with 4000 atoms Performance: 12.635 ns/day, 1.899 hours/ns, 146.242 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6709 | 6.6709 | 6.6709 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11242 | 0.11242 | 0.11242 | 0.0 | 1.64 Other | | 0.03241 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 314926 ave 314926 max 314926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314926 Ave neighs/atom = 78.7315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881097060927, Press = -0.138391160202211 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 289.29624 -14003.309 0 -13853.768 2048.68 47851.724 33000 295.86017 -14006.458 0 -13853.525 -1145.5609 47957.597 Loop time of 6.38259 on 1 procs for 1000 steps with 4000 atoms Performance: 13.537 ns/day, 1.773 hours/ns, 156.676 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2333 | 6.2333 | 6.2333 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11217 | 0.11217 | 0.11217 | 0.0 | 1.76 Other | | 0.01552 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316446 ave 316446 max 316446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316446 Ave neighs/atom = 79.1115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908668959646, Press = -0.330174039600823 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 295.86017 -14006.458 0 -13853.525 -1145.5609 47957.597 34000 291.53531 -14002.115 0 -13851.417 1024.7993 47894.561 Loop time of 6.39931 on 1 procs for 1000 steps with 4000 atoms Performance: 13.501 ns/day, 1.778 hours/ns, 156.267 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2494 | 6.2494 | 6.2494 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11265 | 0.11265 | 0.11265 | 0.0 | 1.76 Other | | 0.01557 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316055 ave 316055 max 316055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316055 Ave neighs/atom = 79.0138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885299707694, Press = -0.101817661325078 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 291.53531 -14002.115 0 -13851.417 1024.7993 47894.561 35000 290.79664 -14003.033 0 -13852.717 -1155.4927 47968.243 Loop time of 6.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 13.576 ns/day, 1.768 hours/ns, 157.131 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2147 | 6.2147 | 6.2147 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11217 | 0.11217 | 0.11217 | 0.0 | 1.76 Other | | 0.01554 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316411 ave 316411 max 316411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316411 Ave neighs/atom = 79.1028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89991129241, Press = 0.540872683012793 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 290.79664 -14003.033 0 -13852.717 -1155.4927 47968.243 36000 287.15421 -14004.348 0 -13855.915 1780.2778 47856.819 Loop time of 6.36066 on 1 procs for 1000 steps with 4000 atoms Performance: 13.583 ns/day, 1.767 hours/ns, 157.216 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2111 | 6.2111 | 6.2111 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11208 | 0.11208 | 0.11208 | 0.0 | 1.76 Other | | 0.01573 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315285 ave 315285 max 315285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315285 Ave neighs/atom = 78.8213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911383151338, Press = -1.54895013943696 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 287.15421 -14004.348 0 -13855.915 1780.2778 47856.819 37000 287.52408 -14003.783 0 -13855.158 -869.82449 47954.105 Loop time of 6.37891 on 1 procs for 1000 steps with 4000 atoms Performance: 13.545 ns/day, 1.772 hours/ns, 156.767 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2287 | 6.2287 | 6.2287 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11241 | 0.11241 | 0.11241 | 0.0 | 1.76 Other | | 0.01596 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316700 ave 316700 max 316700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316700 Ave neighs/atom = 79.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928301480353, Press = 1.57936146183343 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 287.52408 -14003.783 0 -13855.158 -869.82449 47954.105 38000 295.18702 -14005.028 0 -13852.442 -21.725415 47923.223 Loop time of 6.56098 on 1 procs for 1000 steps with 4000 atoms Performance: 13.169 ns/day, 1.822 hours/ns, 152.416 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4045 | 6.4045 | 6.4045 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11736 | 0.11736 | 0.11736 | 0.0 | 1.79 Other | | 0.01626 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315919 ave 315919 max 315919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315919 Ave neighs/atom = 78.9797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871132896423, Press = -1.03346197898848 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 295.18702 -14005.028 0 -13852.442 -21.725415 47923.223 39000 290.17584 -14003.411 0 -13853.415 587.53054 47903.722 Loop time of 6.85303 on 1 procs for 1000 steps with 4000 atoms Performance: 12.608 ns/day, 1.904 hours/ns, 145.921 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.686 | 6.686 | 6.686 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12532 | 0.12532 | 0.12532 | 0.0 | 1.83 Other | | 0.01795 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316404 ave 316404 max 316404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316404 Ave neighs/atom = 79.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881958328813, Press = 0.769235720779955 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 290.17584 -14003.411 0 -13853.415 587.53054 47903.722 40000 290.80138 -14001.682 0 -13851.363 -153.024 47936.695 Loop time of 6.81874 on 1 procs for 1000 steps with 4000 atoms Performance: 12.671 ns/day, 1.894 hours/ns, 146.655 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6507 | 6.6507 | 6.6507 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023612 | 0.023612 | 0.023612 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 1.86 Other | | 0.0173 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315935 ave 315935 max 315935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315935 Ave neighs/atom = 78.9838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854289213011, Press = -0.370718194666511 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 290.80138 -14001.682 0 -13851.363 -153.024 47936.695 41000 293.97258 -14002.764 0 -13850.806 575.0753 47907.024 Loop time of 7.01658 on 1 procs for 1000 steps with 4000 atoms Performance: 12.314 ns/day, 1.949 hours/ns, 142.520 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.846 | 6.846 | 6.846 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12891 | 0.12891 | 0.12891 | 0.0 | 1.84 Other | | 0.01749 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315863 ave 315863 max 315863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315863 Ave neighs/atom = 78.9657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833378706908, Press = 0.168776693928134 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 293.97258 -14002.764 0 -13850.806 575.0753 47907.024 42000 293.53872 -14004.977 0 -13853.243 -1395.7786 47969.267 Loop time of 6.93455 on 1 procs for 1000 steps with 4000 atoms Performance: 12.459 ns/day, 1.926 hours/ns, 144.205 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7645 | 6.7645 | 6.7645 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12802 | 0.12802 | 0.12802 | 0.0 | 1.85 Other | | 0.01775 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316073 ave 316073 max 316073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316073 Ave neighs/atom = 79.0182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819906312514, Press = -0.209377869473189 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 293.53872 -14004.977 0 -13853.243 -1395.7786 47969.267 43000 292.8726 -14002.832 0 -13851.443 1455.5077 47877.364 Loop time of 6.84743 on 1 procs for 1000 steps with 4000 atoms Performance: 12.618 ns/day, 1.902 hours/ns, 146.040 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6801 | 6.6801 | 6.6801 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12581 | 0.12581 | 0.12581 | 0.0 | 1.84 Other | | 0.0176 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315664 ave 315664 max 315664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315664 Ave neighs/atom = 78.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847027606108, Press = -0.330146865833294 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 292.8726 -14002.832 0 -13851.443 1455.5077 47877.364 44000 290.66159 -14004.702 0 -13854.456 -893.50914 47951.912 Loop time of 6.86163 on 1 procs for 1000 steps with 4000 atoms Performance: 12.592 ns/day, 1.906 hours/ns, 145.738 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6919 | 6.6919 | 6.6919 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12792 | 0.12792 | 0.12792 | 0.0 | 1.86 Other | | 0.01802 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316413 ave 316413 max 316413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316413 Ave neighs/atom = 79.1033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816317038166, Press = 0.381874820802624 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 290.66159 -14004.702 0 -13854.456 -893.50914 47951.912 45000 298.58485 -14006.538 0 -13852.196 735.11392 47892.216 Loop time of 6.83088 on 1 procs for 1000 steps with 4000 atoms Performance: 12.648 ns/day, 1.897 hours/ns, 146.394 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6637 | 6.6637 | 6.6637 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 1.83 Other | | 0.01771 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316229 ave 316229 max 316229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316229 Ave neighs/atom = 79.0572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866789791342, Press = -1.39339788758568 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 298.58485 -14006.538 0 -13852.196 735.11392 47892.216 46000 294.03081 -14001.524 0 -13849.536 -134.90359 47938.413 Loop time of 6.80082 on 1 procs for 1000 steps with 4000 atoms Performance: 12.704 ns/day, 1.889 hours/ns, 147.041 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6347 | 6.6347 | 6.6347 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1253 | 0.1253 | 0.1253 | 0.0 | 1.84 Other | | 0.01734 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316560 ave 316560 max 316560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316560 Ave neighs/atom = 79.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887629274801, Press = 1.7962957673011 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 294.03081 -14001.524 0 -13849.536 -134.90359 47938.413 47000 291.13073 -14003.021 0 -13852.532 -77.33644 47927.616 Loop time of 6.81136 on 1 procs for 1000 steps with 4000 atoms Performance: 12.685 ns/day, 1.892 hours/ns, 146.814 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6453 | 6.6453 | 6.6453 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 1.83 Other | | 0.01764 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315620 ave 315620 max 315620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315620 Ave neighs/atom = 78.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904404165651, Press = -1.02242368219965 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 291.13073 -14003.021 0 -13852.532 -77.33644 47927.616 48000 296.7033 -14002.104 0 -13848.735 150.78394 47925.6 Loop time of 6.9128 on 1 procs for 1000 steps with 4000 atoms Performance: 12.499 ns/day, 1.920 hours/ns, 144.659 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7447 | 6.7447 | 6.7447 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 1.83 Other | | 0.0174 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316226 ave 316226 max 316226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316226 Ave neighs/atom = 79.0565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935282214941, Press = 0.476814705842386 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 296.7033 -14002.104 0 -13848.735 150.78394 47925.6 49000 290.04715 -14004.574 0 -13854.645 -165.01342 47927.037 Loop time of 6.87919 on 1 procs for 1000 steps with 4000 atoms Performance: 12.560 ns/day, 1.911 hours/ns, 145.366 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7118 | 6.7118 | 6.7118 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12566 | 0.12566 | 0.12566 | 0.0 | 1.83 Other | | 0.01765 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315808 ave 315808 max 315808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315808 Ave neighs/atom = 78.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933518224742, Press = -0.553231035683103 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 290.04715 -14004.574 0 -13854.645 -165.01342 47927.037 50000 297.88085 -14002.967 0 -13848.989 1043.8836 47890.318 Loop time of 6.88672 on 1 procs for 1000 steps with 4000 atoms Performance: 12.546 ns/day, 1.913 hours/ns, 145.207 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.72 | 6.72 | 6.72 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 0.34 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 1.82 Other | | 0.01745 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316115 ave 316115 max 316115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316115 Ave neighs/atom = 79.0288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936689044869, Press = 0.693431868568116 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 297.88085 -14002.967 0 -13848.989 1043.8836 47890.318 51000 288.8303 -14005.233 0 -13855.934 -1909.81 47985.6 Loop time of 6.90764 on 1 procs for 1000 steps with 4000 atoms Performance: 12.508 ns/day, 1.919 hours/ns, 144.767 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.74 | 6.74 | 6.74 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 0.35 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 1.82 Other | | 0.0177 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316340 ave 316340 max 316340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316340 Ave neighs/atom = 79.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946104049065, Press = -1.02717654655433 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 288.8303 -14005.233 0 -13855.934 -1909.81 47985.6 52000 288.02556 -14004.23 0 -13855.346 2199.4269 47841.951 Loop time of 6.83077 on 1 procs for 1000 steps with 4000 atoms Performance: 12.649 ns/day, 1.897 hours/ns, 146.396 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6645 | 6.6645 | 6.6645 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 1.83 Other | | 0.01727 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315747 ave 315747 max 315747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315747 Ave neighs/atom = 78.9368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900318755114, Press = 0.218162394267946 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 288.02556 -14004.23 0 -13855.346 2199.4269 47841.951 53000 290.45531 -14002.134 0 -13851.994 -792.57082 47957.886 Loop time of 6.86844 on 1 procs for 1000 steps with 4000 atoms Performance: 12.579 ns/day, 1.908 hours/ns, 145.593 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7012 | 6.7012 | 6.7012 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12614 | 0.12614 | 0.12614 | 0.0 | 1.84 Other | | 0.01729 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316969 ave 316969 max 316969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316969 Ave neighs/atom = 79.2422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901908592544, Press = 0.00166098506091612 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 290.45531 -14002.134 0 -13851.994 -792.57082 47957.886 54000 292.65013 -14002.379 0 -13851.105 627.39586 47906.441 Loop time of 6.78039 on 1 procs for 1000 steps with 4000 atoms Performance: 12.743 ns/day, 1.883 hours/ns, 147.484 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.616 | 6.616 | 6.616 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 1.82 Other | | 0.01713 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315756 ave 315756 max 315756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315756 Ave neighs/atom = 78.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920366462356, Press = -0.316458631392264 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 292.65013 -14002.379 0 -13851.105 627.39586 47906.441 55000 293.93443 -14003.199 0 -13851.261 -949.4863 47961.856 Loop time of 6.83785 on 1 procs for 1000 steps with 4000 atoms Performance: 12.636 ns/day, 1.899 hours/ns, 146.245 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6718 | 6.6718 | 6.6718 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12487 | 0.12487 | 0.12487 | 0.0 | 1.83 Other | | 0.01724 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316228 ave 316228 max 316228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316228 Ave neighs/atom = 79.057 Neighbor list builds = 0 Dangerous builds = 0 47923.8241812064 ALL DONE Total wall time: 0:07:32