LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184) 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -15759.499 0 -15587.29 4070.5679 45187.871 1000 350.09764 -15583.859 0 -15402.89 -921.21392 45617.985 Loop time of 269.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.871 hours/ns, 3.710 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.63 | 263.63 | 263.63 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1162 | 1.1162 | 1.1162 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.8598 | 3.8598 | 3.8598 | 0.0 | 1.43 Other | | 0.9311 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557552 ave 557552 max 557552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557552 Ave neighs/atom = 139.388 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 350.09764 -15583.859 0 -15402.89 -921.21392 45617.985 2000 318.49459 -15580.755 0 -15416.122 -907.59749 45609.682 Loop time of 277.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 77.007 hours/ns, 3.607 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.5 | 271.5 | 271.5 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.049 | 1.049 | 1.049 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.7545 | 3.7545 | 3.7545 | 0.0 | 1.35 Other | | 0.9191 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557383 ave 557383 max 557383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557383 Ave neighs/atom = 139.346 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 318.49459 -15580.755 0 -15416.122 -907.59749 45609.682 3000 330.55003 -15581.708 0 -15410.843 861.24565 45567.859 Loop time of 278.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.389 hours/ns, 3.589 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdodown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.52 | 268.52 | 268.52 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91667 | 0.91667 | 0.91667 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.4312 | 3.4312 | 3.4312 | 0.0 | 1.25 Other | | 0.7115 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558597 ave 558597 max 558597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558597 Ave neighs/atom = 139.649 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 273.1582 -15615.474 0 -15474.275 895.5774 45495.215 4000 268.15972 -15613.571 0 -15474.956 -384.04092 45531.175 Loop time of 277.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 77.017 hours/ns, 3.607 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.79 | 272.79 | 272.79 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0795 | 1.0795 | 1.0795 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.877 | 2.877 | 2.877 | 0.0 | 1.04 Other | | 0.5113 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559144 ave 559144 max 559144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559144 Ave neighs/atom = 139.786 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 268.15972 -15613.571 0 -15474.956 -384.04092 45531.175 5000 271.50405 -15615.797 0 -15475.453 -628.26618 45536.31 Loop time of 275.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.458 hours/ns, 3.633 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.36 | 270.36 | 270.36 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8277 | 0.8277 | 0.8277 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3355 | 3.3355 | 3.3355 | 0.0 | 1.21 Other | | 0.7299 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558906 ave 558906 max 558906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558906 Ave neighs/atom = 139.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.097852865128, Press = -250.36742245685 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 271.50405 -15615.797 0 -15475.453 -628.26618 45536.31 6000 2.67214 -15583.042 0 -15411.08 1234.8389 45558.184 Loop time of 273.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.840 hours/ns, 3.663 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.62 | 268.62 | 268.62 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79466 | 0.79466 | 0.79466 | 0.0 | 0.29 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 3.1291 | 3.1291 | 3.1291 | 0.0 | 1.15 Other | | 0.4825 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557388 ave 557388 max 557388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557388 Ave neighs/atom = 139.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.493722329339, Press = 77.1556553707321 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 332.67214 -15583.042 0 -15411.08 1234.8389 45558.184 7000 336.03588 -15586.242 0 -15412.542 1874.6007 45538.133 Loop time of 280.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.988 hours/ns, 3.562 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.16 | 276.16 | 276.16 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1822 | 1.1822 | 1.1822 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.8438 | 2.8438 | 2.8438 | 0.0 | 1.01 Other | | 0.5707 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557853 ave 557853 max 557853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557853 Ave neighs/atom = 139.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123965394411, Press = -17.9976936028067 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 336.03588 -15586.242 0 -15412.542 1874.6007 45538.133 8000 331.68691 -15582.106 0 -15410.653 -1438.3751 45630.348 Loop time of 267.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.302 hours/ns, 3.738 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.99 | 262.99 | 262.99 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1013 | 1.1013 | 1.1013 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.7871 | 2.7871 | 2.7871 | 0.0 | 1.04 Other | | 0.6131 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558360 ave 558360 max 558360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558360 Ave neighs/atom = 139.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.591824734686, Press = 2.52324699268008 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 331.68691 -15582.106 0 -15410.653 -1438.3751 45630.348 9000 325.31004 -15584.59 0 -15416.433 238.23995 45580.692 Loop time of 261.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.503 hours/ns, 3.831 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.17 | 255.17 | 255.17 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70304 | 0.70304 | 0.70304 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.2004 | 4.2004 | 4.2004 | 0.0 | 1.61 Other | | 0.9384 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557391 ave 557391 max 557391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557391 Ave neighs/atom = 139.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.474259613631, Press = 10.8774257994234 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 325.31004 -15584.59 0 -15416.433 238.23995 45580.692 10000 341.81155 -15584.671 0 -15407.985 633.24387 45573.971 Loop time of 279.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.765 hours/ns, 3.572 timesteps/s 30.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.39 | 274.39 | 274.39 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0812 | 1.0812 | 1.0812 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.8721 | 3.8721 | 3.8721 | 0.0 | 1.38 Other | | 0.6105 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557864 ave 557864 max 557864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557864 Ave neighs/atom = 139.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.556092912151, Press = 1.98234106198071 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 341.81155 -15584.671 0 -15407.985 633.24387 45573.971 11000 328.3641 -15582.464 0 -15412.729 -657.61654 45608.275 Loop time of 295.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.293 ns/day, 81.988 hours/ns, 3.388 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.07 | 290.07 | 290.07 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2497 | 1.2497 | 1.2497 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.3892 | 3.3892 | 3.3892 | 0.0 | 1.15 Other | | 0.4505 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557928 ave 557928 max 557928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557928 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0531148054, Press = -0.49838196027469 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 328.3641 -15582.464 0 -15412.729 -657.61654 45608.275 12000 331.42488 -15580.658 0 -15409.341 -852.41199 45617.161 Loop time of 303.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.298 hours/ns, 3.295 timesteps/s 27.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.52 | 297.52 | 297.52 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96827 | 0.96827 | 0.96827 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.0199 | 4.0199 | 4.0199 | 0.0 | 1.32 Other | | 0.9679 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557326 ave 557326 max 557326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557326 Ave neighs/atom = 139.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141397981378, Press = 9.52739327948592 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 331.42488 -15580.658 0 -15409.341 -852.41199 45617.161 13000 335.8232 -15587.437 0 -15413.846 2435.0819 45522.557 Loop time of 298.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.289 ns/day, 82.979 hours/ns, 3.348 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.58 | 292.58 | 292.58 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5349 | 1.5349 | 1.5349 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 4.1045 | 4.1045 | 4.1045 | 0.0 | 1.37 Other | | 0.5073 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557508 ave 557508 max 557508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557508 Ave neighs/atom = 139.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.307077234582, Press = 4.25280302628741 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 335.8232 -15587.437 0 -15413.846 2435.0819 45522.557 14000 331.34241 -15581.148 0 -15409.873 -424.54475 45604.85 Loop time of 296.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.469 hours/ns, 3.368 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.66 | 291.66 | 291.66 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0555 | 1.0555 | 1.0555 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.823 | 3.823 | 3.823 | 0.0 | 1.29 Other | | 0.3479 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558458 ave 558458 max 558458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558458 Ave neighs/atom = 139.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503011548236, Press = -4.63435663702826 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 331.34241 -15581.148 0 -15409.873 -424.54475 45604.85 15000 335.1826 -15581.556 0 -15408.296 -1334.3669 45628.639 Loop time of 289.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.366 hours/ns, 3.456 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.1 | 284.1 | 284.1 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2127 | 1.2127 | 1.2127 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.1696 | 3.1696 | 3.1696 | 0.0 | 1.10 Other | | 0.83 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557438 ave 557438 max 557438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557438 Ave neighs/atom = 139.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45908457344, Press = 4.72079174527994 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 335.1826 -15581.556 0 -15408.296 -1334.3669 45628.639 16000 331.24133 -15584.807 0 -15413.584 1582.0275 45545.535 Loop time of 295.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.073 hours/ns, 3.385 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291 | 291 | 291 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1108 | 1.1108 | 1.1108 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.4881 | 2.4881 | 2.4881 | 0.0 | 0.84 Other | | 0.8617 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557501 ave 557501 max 557501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557501 Ave neighs/atom = 139.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276240224108, Press = 5.28336945668489 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 331.24133 -15584.807 0 -15413.584 1582.0275 45545.535 17000 334.26887 -15586.333 0 -15413.546 422.62783 45572.789 Loop time of 293.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.294 ns/day, 81.658 hours/ns, 3.402 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.99 | 288.99 | 288.99 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49811 | 0.49811 | 0.49811 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6838 | 3.6838 | 3.6838 | 0.0 | 1.25 Other | | 0.7963 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558081 ave 558081 max 558081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558081 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31740695124, Press = -2.30074840831593 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 334.26887 -15586.333 0 -15413.546 422.62783 45572.789 18000 336.85204 -15579.874 0 -15405.751 -1071.9207 45624.787 Loop time of 296.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.246 hours/ns, 3.377 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.43 | 290.43 | 290.43 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71512 | 0.71512 | 0.71512 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.7387 | 3.7387 | 3.7387 | 0.0 | 1.26 Other | | 1.196 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557736 ave 557736 max 557736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557736 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421106228737, Press = 1.79627011084106 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 336.85204 -15579.874 0 -15405.751 -1071.9207 45624.787 19000 334.04488 -15582.878 0 -15410.206 74.383008 45588.762 Loop time of 295.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.293 ns/day, 82.009 hours/ns, 3.387 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.52 | 289.52 | 289.52 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0869 | 1.0869 | 1.0869 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8936 | 3.8936 | 3.8936 | 0.0 | 1.32 Other | | 0.7364 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557243 ave 557243 max 557243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557243 Ave neighs/atom = 139.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399309634773, Press = 2.8556877447832 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memoryk memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 309.24416 -15595.391 0 -15435.54 1805.9077 45517.203 20000 307.26922 -15594.126 0 -15435.295 504.90634 45551.792 Loop time of 294.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.293 ns/day, 81.884 hours/ns, 3.392 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.13 | 288.13 | 288.13 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3738 | 1.3738 | 1.3738 | 0.0 | 0.47 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 4.2496 | 4.2496 | 4.2496 | 0.0 | 1.44 Other | | 1.031 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558269 ave 558269 max 558269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558269 Ave neighs/atom = 139.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033681427474, Press = -1.88067463597742 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 307.26922 -15594.126 0 -15435.295 504.90634 45551.792 21000 312.9508 -15591.937 0 -15430.169 -761.76548 45589.943 Loop time of 289.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.343 hours/ns, 3.457 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.48 | 283.48 | 283.48 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0049 | 1.0049 | 1.0049 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.1758 | 4.1758 | 4.1758 | 0.0 | 1.44 Other | | 0.5767 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558120 ave 558120 max 558120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558120 Ave neighs/atom = 139.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971163824529, Press = -0.213075129048271 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 312.9508 -15591.937 0 -15430.169 -761.76548 45589.943 22000 311.28076 -15595.558 0 -15434.654 -439.17895 45576.655 Loop time of 285.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.438 hours/ns, 3.497 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.69 | 280.69 | 280.69 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82478 | 0.82478 | 0.82478 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.7721 | 3.7721 | 3.7721 | 0.0 | 1.32 Other | | 0.6897 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557915 ave 557915 max 557915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557915 Ave neighs/atom = 139.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993981021674, Press = 1.71045845470601 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 311.28076 -15595.558 0 -15434.654 -439.17895 45576.655 23000 316.29786 -15595.054 0 -15431.556 -311.27547 45573.931 Loop time of 276.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.924 hours/ns, 3.611 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.97 | 271.97 | 271.97 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.315 | 1.315 | 1.315 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.3283 | 3.3283 | 3.3283 | 0.0 | 1.20 Other | | 0.3092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558127 ave 558127 max 558127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558127 Ave neighs/atom = 139.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122085996425, Press = 2.1655334589653 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 316.29786 -15595.054 0 -15431.556 -311.27547 45573.931 24000 310.79137 -15592.185 0 -15431.534 229.05041 45562.667 Loop time of 273.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 75.875 hours/ns, 3.661 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.14 | 268.14 | 268.14 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3563 | 1.3563 | 1.3563 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.1237 | 3.1237 | 3.1237 | 0.0 | 1.14 Other | | 0.5333 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558063 ave 558063 max 558063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558063 Ave neighs/atom = 139.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147621218509, Press = 2.86334413364939 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 310.79137 -15592.185 0 -15431.534 229.05041 45562.667 25000 310.34201 -15598.798 0 -15438.379 1197.8198 45526.235 Loop time of 274.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.130 hours/ns, 3.649 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.88 | 268.88 | 268.88 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79028 | 0.79028 | 0.79028 | 0.0 | Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.5105 | 3.5105 | 3.5105 | 0.0 | 1.27 Other | | 0.6678 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557822 ave 557822 max 557822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557822 Ave neighs/atom = 139.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300211105517, Press = 1.58175659751907 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 344.77062 -15586.258 0 -15408.042 -1014.6906 45617.485 26000 328.84879 -15582.178 0 -15412.192 433.17943 45579.351 Loop time of 277.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.188 hours/ns, 3.599 timesteps/s 30.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.78 | 273.78 | 273.78 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0448 | 1.0448 | 1.0448 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.3824 | 2.3824 | 2.3824 | 0.0 | 0.86 Other | | 0.6723 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557659 ave 557659 max 557659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557659 Ave neighs/atom = 139.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218966890306, Press = 1.44967128852683 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 328.84879 -15582.178 0 -15412.192 433.17943 45579.351 27000 330.95759 -15585.021 0 -15413.945 104.52276 45584.565 Loop time of 269.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.976 hours/ns, 3.705 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.46 | 263.46 | 263.46 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5151 | 1.5151 | 1.5151 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.5646 | 4.5646 | 4.5646 | 0.0 | 1.69 Other | | 0.3769 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557914 ave 557914 max 557914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557914 Ave neighs/atom = 139.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177409242387, Press = 0.664285093158203 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 330.95759 -15585.021 0 -15413.945 104.52276 45584.565 28000 332.84571 -15581.633 0 -15409.581 -29.740078 45594.53 Loop time of 264.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.505 hours/ns, 3.779 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.15 | 260.15 | 260.15 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0665 | 1.0665 | 1.0665 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.1639 | 3.1639 | 3.1639 | 0.0 | 1.20 Other | | 0.2375 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557792 ave 557792 max 557792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557792 Ave neighs/atom = 139.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106777160905, Press = 0.647168718175119 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 332.84571 -15581.633 0 -15409.581 -29.740078 45594.53 29000 339.91525 -15582.284 0 -15406.578 -212.94845 45599.399 Loop time of 254.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.340 ns/day, 70.689 hours/ns, 3.930 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.52 | 250.52 | 250.52 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.254 | 1.254 | 1.254 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.3988 | 2.3988 | 2.3988 | 0.0 | 0.94 Other | | 0.3102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557430 ave 557430 max 557430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557430 Ave neighs/atom = 139.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.099441075176, Press = 1.07500717287029 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 339.91525 -15582.284 0 -15406.578 -212.94845 45599.399 30000 340.0577 -15588.582 0 -15412.802 443.61442 45570.805 Loop time of 252.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.266 hours/ns, 3.953 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.11 | 244.11 | 244.11 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3395 | 2.3395 | 2.3395 | 0.0 | 0.92 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.6867 | 3.6867 | 3.6867 | 0.0 | 1.46 Other | | 2.818 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557734 ave 557734 max 557734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557734 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.173724497295, Press = 0.48676828076887 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 340.0577 -15588.582 0 -15412.802 443.61442 45570.805 31000 339.59233 -15579.861 0 -15404.321 -701.18136 45615.708 Loop time of 249.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.346 ns/day, 69.285 hours/ns, 4.009 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.24 | 245.24 | 245.24 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77196 | 0.77196 | 0.77196 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.6031 | 2.6031 | 2.6031 | 0.0 | 1.04 Other | | 0.8071 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557830 ave 557830 max 557830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557830 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.233956725221, Press = -0.518271156276355 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 339.59233 -15579.861 0 -15404.321 -701.18136 45615.708 32000 331.20508 -15581.814 0 -15410.61 -718.54602 45612.296 Loop time of 248.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.347 ns/day, 69.096 hours/ns, 4.020 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.76 | 243.76 | 243.76 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38245 | 0.38245 | 0.38245 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.6673 | 3.6673 | 3.6673 | 0.0 | 1.47 Other | | 0.931 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557203 ave 557203 max 557203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557203 Ave neighs/atom = 139.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252902787702, Press = 1.93507558822565 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 331.20508 -15581.814 0 -15410.61 -718.54602 45612.296 33000 324.24216 -15587.579 0 -15419.975 2875.3481 45504.182 Loop time of 240.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.937 hours/ns, 4.150 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.24 | 236.24 | 236.24 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2003 | 1.2003 | 1.2003 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0708 | 3.0708 | 3.0708 | 0.0 | 1.27 Other | | 0.4649 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557611 ave 557611 max 557611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557611 Ave neighs/atom = 139.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215308562286, Press = 1.29885504218573 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 324.24216 -15587.579 0 -15419.975 2875.3481 45504.182 34000 332.93981 -15582.841 0 -15410.74 -475.92331 45602.772 Loop time of 249.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.346 ns/day, 69.282 hours/ns, 4.009 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.1 | 245.1 | 245.1 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93479 | 0.93479 | 0.93479 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.1212 | 3.1212 | 3.1212 | 0.0 | 1.25 Other | | 0.2563 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558174 ave 558174 max 558174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558174 Ave neighs/atom = 139.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16009444788, Press = -1.7172062108021 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 332.93981 -15582.841 0 -15410.74 -475.92331 45602.772 35000 328.99138 -15583.978 0 -15413.919 -709.28462 45606.864 Loop time of 247.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.785 hours/ns, 4.038 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.24 | 244.24 | 244.24 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78877 | 0.78877 | 0.78877 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.115 | 2.115 | 2.115 | 0.0 | 0.85 Other | | 0.4816 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557510 ave 557510 max 557510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557510 Ave neighs/atom = 139.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097510176708, Press = 0.956808449030701 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 328.99138 -15583.978 0 -15413.919 -709.28462 45606.864 36000 329.93169 -15584.877 0 -15414.331 337.15529 45578.296 Loop time of 242.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.357 ns/day, 67.243 hours/ns, 4.131 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.44 | 237.44 | 237.44 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1066 | 1.1066 | 1.1066 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0461 | 3.0461 | 3.0461 | 0.0 | 1.26 Other | | 0.4853 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557434 ave 557434 max 557434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557434 Ave neighs/atom = 139.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128604804601, Press = 0.891519808335835 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 329.93169 -15584.877 0 -15414.331 337.15529 45578.296 37000 336.18443 -15582.759 0 -15408.982 300.27116 45582.738 Loop time of 247.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.829 hours/ns, 4.036 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.73 | 243.73 | 243.73 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74283 | 0.74283 | 0.74283 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 2.7121 | 2.7121 | 2.7121 | 0.0 | 1.09 Other | | 0.6057 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557960 ave 557960 max 557960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557960 Ave neighs/atom = 139.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187761745949, Press = -0.256933022358597 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 336.18443 -15582.759 0 -15408.982 300.27116 45582.738 38000 328.92471 -15585.406 0 -15415.381 -1637.2736 45629.517 Loop time of 241.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.358 ns/day, 66.978 hours/ns, 4.147 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.65 | 236.65 | 236.65 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54278 | 0.54278 | 0.54278 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.2349 | 3.2349 | 3.2349 | 0.0 | 1.34 Other | | 0.6893 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557585 ave 557585 max 557585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557585 Ave neighs/atom = 139.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.194765343646, Press = 0.219214693677061 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 328.92471 -15585.406 0 -15415.381 -1637.2736 45629.517 39000 338.54066 -15581.939 0 -15406.943 818.59385 45572.546 Loop time of 242.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.356 ns/day, 67.459 hours/ns, 4.118 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.67 | 238.67 | 238.67 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74855 | 0.74855 | 0.74855 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9531 | 2.9531 | 2.9531 | 0.0 | 1.22 Other | | 0.4768 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557418 ave 557418 max 557418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557418 Ave neighs/atom = 139.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21317442701, Press = 2.12833011443931 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 338.54066 -15581.939 0 -15406.943 818.59385 45572.546 40000 344.77733 -15588.108 0 -15409.889 1343.6437 45550.313 Loop time of 245.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.215 hours/ns, 4.072 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.55 | 240.55 | 240.55 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0137 | 1.0137 | 1.0137 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.4027 | 3.4027 | 3.4027 | 0.0 | 1.39 Other | | 0.6073 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557594 ave 557594 max 557594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557594 Ave neighs/atom = 139.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226034682438, Press = -0.631852558815216 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 344.77733 -15588.108 0 -15409.889 1343.6437 45550.313 41000 334.13485 -15582.738 0 -15410.02 -1594.6568 45632.547 Loop time of 236.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.809 hours/ns, 4.221 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.65 | 232.65 | 232.65 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84409 | 0.84409 | 0.84409 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.6837 | 2.6837 | 2.6837 | 0.0 | 1.13 Other | | 0.7409 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558128 ave 558128 max 558128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558128 Ave neighs/atom = 139.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215013013366, Press = -0.373517051307754 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 334.13485 -15582.738 0 -15410.02 -1594.6568 45632.547 42000 338.58219 -15584.242 0 -15409.225 -253.15471 45596.588 Loop time of 245.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.193 hours/ns, 4.073 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.27 | 241.27 | 241.27 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78848 | 0.78848 | 0.78848 | 0.0 | 0.32 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 3.0475 | 3.0475 | 3.0475 | 0.0 | 1.24 Other | | 0.3923 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557073 ave 557073 max 557073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557073 Ave neighs/atom = 139.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22545741673, Press = 1.16282721990533 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 338.58219 -15584.242 0 -15409.225 -253.15471 45596.588 43000 331.64659 -15585.936 0 -15414.504 405.92709 45574.416 Loop time of 242.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.356 ns/day, 67.478 hours/ns, 4.117 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.58 | 238.58 | 238.58 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69043 | 0.69043 | 0.69043 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.0137 | 3.0137 | 3.0137 | 0.0 | 1.24 Other | | 0.6322 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557636 ave 557636 max 557636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557636 Ave neighs/atom = 139.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185870759747, Press = 0.426690043535983 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 331.64659 -15585.936 0 -15414.504 405.92709 45574.416 44000 338.27128 -15584.933 0 -15410.076 -365.13504 45597.711 Loop time of 241.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.357 ns/day, 67.196 hours/ns, 4.134 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.21 | 237.21 | 237.21 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69505 | 0.69505 | 0.69505 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.15 | 3.15 | 3.15 | 0.0 | 1.30 Other | | 0.8482 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557702 ave 557702 max 557702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557702 Ave neighs/atom = 139.425 Neighbor list builds = 0 Dangerous builds = 0 45589.0919332627 ALL DONE Total wall time: 3:17:31 1.20364550634828 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 271.5203 -15616.404 0 -15476.053 1114.5597 45489.493 45000 274.64758 -15612.603 0 -15470.634 -1179.8451 45556.761 Loop time of 242.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.356 ns/day, 67.448 hours/ns, 4.118 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.58 | 238.58 | 238.58 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79936 | 0.79936 | 0.79936 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.0663 | 3.0663 | 3.0663 | 0.0 | 1.26 Other | | 0.3673 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559201 ave 559201 max 559201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559201 Ave neighs/atom = 139.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449927147088, Press = 0.109679797190008 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 274.64758 -15612.603 0 -15470.634 -1179.8451 45556.761 46000 276.91256 -15616.236 0 -15473.097 195.12305 45516.047 Loop time of 233.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.000 hours/ns, 4.274 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.79 | 228.79 | 228.79 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.002 | 1.002 | 1.002 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.408 | 3.408 | 3.408 | 0.0 | 1.46 Other | | 0.7988 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559055 ave 559055 max 559055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559055 Ave neighs/atom = 139.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429033452168, Press = -0.664205527928373 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 276.91256 -15616.236 0 -15473.097 195.12305 45516.047 47000 268.48756 -15617.981 0 -15479.197 1482.2056 45476.371 Loop time of 216.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.210 hours/ns, 4.613 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.5 | 212.5 | 212.5 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86347 | 0.86347 | 0.86347 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.8446 | 2.8446 | 2.8446 | 0.0 | 1.31 Other | | 0.546 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559121 ave 559121 max 559121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559121 Ave neighs/atom = 139.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403245041113, Press = 0.877399523716113 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 268.48756 -15617.981 0 -15479.197 1482.2056 45476.371 48000 278.17821 -15617.675 0 -15473.881 -3739.2372 45615.734 Loop time of 218.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.727 hours/ns, 4.574 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.31 | 214.31 | 214.31 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65404 | 0.65404 | 0.65404 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.931 | 2.931 | 2.931 | 0.0 | 1.34 Other | | 0.7257 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559452 ave 559452 max 559452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559452 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.35452339085, Press = 0.8353464638544 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 278.17821 -15617.675 0 -15473.881 -3739.2372 45615.734 49000 264.90582 -15615.84 0 -15478.908 181.83072 45513.215 Loop time of 204.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.768 hours/ns, 4.893 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.43 | 200.43 | 200.43 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54981 | 0.54981 | 0.54981 | 0.0 | 0.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.6852 | 2.6852 | 2.6852 | 0.0 | 1.31 Other | | 0.7043 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558750 ave 558750 max 558750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558750 Ave neighs/atom = 139.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34077616638, Press = -0.976064224769496 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 264.90582 -15615.84 0 -15478.908 181.83072 45513.215 50000 274.21932 -15616.068 0 -15474.321 1057.8031 45491.553 Loop time of 210.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.584 hours/ns, 4.742 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.85 | 206.85 | 206.85 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72847 | 0.72847 | 0.72847 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.981 | 2.981 | 2.981 | 0.0 | 1.41 Other | | 0.3474 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559182 ave 559182 max 559182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559182 Ave neighs/atom = 139.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299857797865, Press = 0.605400049564601 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 274.21932 -15616.068 0 -15474.321 1057.8031 45491.553 51000 270.35647 -15616.593 0 -15476.843 -972.66553 45540.748 Loop time of 214.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.537 hours/ns, 4.666 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.87 | 210.87 | 210.87 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62678 | 0.62678 | 0.62678 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.5189 | 2.5189 | 2.5189 | 0.0 | 1.18 Other | | 0.3172 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559349 ave 559349 max 559349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559349 Ave neighs/atom = 139.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.301813071026, Press = 0.421131882107982 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 270.35647 -15616.593 0 -15476.843 -972.66553 45540.748 52000 277.95828 -15616.749 0 -15473.069 -488.32009 45532.825 Loop time of 208.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.782 hours/ns, 4.807 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.8 | 203.8 | 203.8 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74257 | 0.74257 | 0.74257 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.9907 | 2.9907 | 2.9907 | 0.0 | 1.44 Other | | 0.4793 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559046 ave 559046 max 559046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559046 Ave neighs/atom = 139.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.335972160658, Press = -0.879673267494065 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 277.95828 -15616.749 0 -15473.069 -488.32009 45532.825 53000 272.56689 -15619.743 0 -15478.85 2862.3364 45439.232 Loop time of 213.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.281 hours/ns, 4.686 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.52 | 209.52 | 209.52 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77313 | 0.77313 | 0.77313 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.7478 | 2.7478 | 2.7478 | 0.0 | 1.29 Other | | 0.3722 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558990 ave 558990 max 558990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558990 Ave neighs/atom = 139.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319790897763, Press = 0.637035974499596 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 272.56689 -15619.743 0 -15478.85 2862.3364 45439.232 54000 275.37271 -15615.49 0 -15473.146 -1303.7172 45555.721 Loop time of 202.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.233 hours/ns, 4.940 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.09 | 199.09 | 199.09 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60337 | 0.60337 | 0.60337 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.4487 | 2.4487 | 2.4487 | 0.0 | 1.21 Other | | 0.299 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559594 ave 559594 max 559594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559594 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290850910382, Press = 0.946494218571816 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 275.37271 -15615.49 0 -15473.146 -1303.7172 45555.721 55000 267.88258 -15616.534 0 -15478.063 -256.21625 45522.143 Loop time of 197.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.867 hours/ns, 5.063 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.64 | 193.64 | 193.64 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0231 | 1.0231 | 1.0231 | 0.0 | 0.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 2.4823 | 2.4823 | 2.4823 | 0.0 | 1.26 Other | | 0.3762 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558838 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252287807342, Press = -0.288233970918788 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 267.88258 -15616.534 0 -15478.063 -256.21625 45522.143 56000 271.39921 -15614.5 0 -15474.211 979.98175 45494.357 Loop time of 200.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.701 hours/ns, 4.987 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197 | 197 | 197 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83105 | 0.83105 | 0.83105 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.4791 | 2.4791 | 2.4791 | 0.0 | 1.24 Other | | 0.2095 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559395 ave 559395 max 559395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559395 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230655733017, Press = 0.245497564734921 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 271.39921 -15614.5 0 -15474.211 979.98175 45494.357 57000 266.91383 -15615.275 0 -15477.304 -625.54012 45534.16 Loop time of 193.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.725 hours/ns, 5.170 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.53 | 188.53 | 188.53 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8912 | 0.8912 | 0.8912 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.0033 | 3.0033 | 3.0033 | 0.0 | 1.55 Other | | 0.9852 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559010 ave 559010 max 559010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559010 Ave neighs/atom = 139.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206861472387, Press = 0.59772924595039 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 266.91383 -15615.275 0 -15477.304 -625.54012 45534.16 58000 270.38619 -15617.32 0 -15477.554 -1291.7719 45549.815 Loop time of 192.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.532 hours/ns, 5.189 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.32 | 189.32 | 189.32 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73961 | 0.73961 | 0.73961 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.0838 | 2.0838 | 2.0838 | 0.0 | 1.08 Other | | 0.572 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558910 ave 558910 max 558910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558910 Ave neighs/atom = 139.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212451233006, Press = -1.03740174436115 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 270.38619 -15617.32 0 -15477.554 -1291.7719 45549.815 59000 270.11631 -15614.487 0 -15474.86 2923.5122 45445.069 Loop time of 188.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.270 hours/ns, 5.314 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.75 | 184.75 | 184.75 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46996 | 0.46996 | 0.46996 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.3658 | 2.3658 | 2.3658 | 0.0 | 1.26 Other | | 0.5895 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558968 ave 558968 max 558968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558968 Ave neighs/atom = 139.742 Neighbor list builds = 0 Dangerous builds = 0 45519.3324675596 ALL DONE Total wall time: 4:09:06