LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -37040 0 -36716.218 2158.978 160187.03 1000 324.35244 -36700.882 0 -36365.517 295.86285 160700.28 Loop time of 48.276 on 1 procs for 1000 steps with 8000 atoms Performance: 1.790 ns/day, 13.410 hours/ns, 20.714 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.933 | 47.933 | 47.933 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036324 | 0.036324 | 0.036324 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27116 | 0.27116 | 0.27116 | 0.0 | 0.56 Other | | 0.03589 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 324.35244 -36700.882 0 -36365.517 295.86285 160700.28 2000 295.87636 -36705.374 0 -36399.452 -217.34002 160748.57 Loop time of 40.4558 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.718 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 | 40.198 | 40.198 | 40.198 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19976 | 0.19976 | 0.19976 | 0.0 | 0.49 Other | | 0.02769 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274934 ave 274934 max 274934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274934 Ave neighs/atom = 34.3668 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 295.87636 -36705.374 0 -36399.452 -217.34002 160748.57 3000 322.1559 -36718.701 0 -36385.607 -310.14463 160787.7 Loop time of 38.6238 on 1 procs for 1000 steps with 8000 atoms Performance: 2.237 ns/s/day, 10.804 hours/ns, 25.710 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 | 38.643 | 38.643 | 38.643 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.07 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.19683 | 0.19683 | 0.19683 | 0.0 | 0.51 Other | | 0.03011 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275442 ave 275442 max 275442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275442 Ave neighs/atom = 34.4303 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 341.24766 -36696.368 0 -36343.534 561.45492 160689.67 4000 332.14487 -36692.611 0 -36349.189 181.86279 160748.32 Loop time of 36.6303 on 1 procs for 1000 steps with 8000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.300 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 | 36.396 | 36.396 | 36.396 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023771 | 0.023771 | 0.023771 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17683 | 0.17683 | 0.17683 | 0.0 | 0.48 Other | | 0.03368 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275132 ave 275132 max 275132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275132 Ave neighs/atom = 34.3915 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 332.14487 -36692.611 0 -36349.189 181.86279 160748.32 5000 329.27582 -36689.517 0 -36349.062 358.76193 160730.73 Loop time of 36.7425 on 1 procs for 1000 steps with 8000 atoms Performance: 2.351 ns/day, 10.206 hours/ns, 27.216 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 | 36.512 | 36.512 | 36.512 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023326 | 0.023326 | 0.023326 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.47 Other | | 0.03413 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275048 ave 275048 max 275048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275048 Ave neighs/atom = 34.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210600843122, Press = -302.056618916241 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 329.27582 -36689.517 0 -36349.062 358.76193 160730.73 6000 350.26461 -36703.42 0 -36341.263 557.86202 160720.74 Loop time of 36.6785 on 1 procs for 1000 steps with 8000 atoms Performance: 2.356 ns/day, 10.188 hours/ns, 27.264 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 | 36.442 | 36.442 | 36.442 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023372 | 0.023372 | 0.023372 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17968 | 0.17968 | 0.17968 | 0.0 | 0.49 Other | | 0.03376 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.3588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734329582522, Press = -39.2307990821899 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 350.26461 -36703.42 0 -36341.263 557.86202 160720.74 7000 324.78651 -36687.335 0 -36351.521 -88.870006 160775.93 Loop time of 36.5315 on 1 procs for 1000 steps with 8000 atoms Performance: 2.365 ns/day, 10.148 hours/ns, 27.374 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 | 36.292 | 36.292 | 36.292 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1777 | 0.1777 | 0.1777 | 0.0 | 0.49 Other | | 0.03782 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274550 ave 274550 max 274550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274550 Ave neighs/atom = 34.3188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979172981986, Press = -22.4421683181098 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 324.78651 -36687.335 0 -36351.521 -88.870006 160775.93 8000 333.93703 -36687.134 0 -36341.859 -397.17108 160827.31 Loop time of 36.6684 on 1 procs for 1000 steps with 8000 atoms Performance: 2.356 ns/day, 10.186 hours/ns, 27.271 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 | 36.431 | 36.431 | 36.431 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023614 | 0.023614 | 0.023614 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1801 | 0.1801 | 0.1801 | 0.0 | 0.49 Other | | 0.03365 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275320 ave 275320 max 275320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275320 Ave neighs/atom = 34.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976321760403, Press = -11.2227398690314 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 333.93703 -36687.134 0 -36341.859 -397.17108 160827.31 9000 333.86291 -36695.733 0 -36350.535 162.88213 160756.48 Loop time of 36.5842 on 1 procs for 1000 steps with 8000 atoms Performance: 2.362 ns/day, 10.162 hours/ns, 27.334 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 | 36.347 | 36.347 | 36.347 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17968 | 0.17968 | 0.17968 | 0.0 | 0.49 Other | | 0.0332 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275254 ave 275254 max 275254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275254 Ave neighs/atom = 34.4068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019499950913, Press = -5.16734628254118 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 333.86291 -36695.733 0 -36350.535 162.88213 160756.48 10000 340.84677 -36700.072 0 -36347.652 -64.220701 160799.55 Loop time of 36.5698 on 1 procs for 1000 steps with 8000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.345 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 | 36.328 | 36.328 | 36.328 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.51 Other | | 0.03334 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274828 ave 274828 max 274828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274828 Ave neighs/atom = 34.3535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102443808089, Press = -4.02868901789478 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 340.84677 -36700.072 0 -36347.652 -64.220701 160799.55 11000 326.89622 -36689.067 0 -36351.072 -104.95377 160788.85 Loop time of 36.4477 on 1 procs for 1000 steps with 8000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.437 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 | 36.212 | 36.212 | 36.212 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18005 | 0.18005 | 0.18005 | 0.0 | 0.49 Other | | 0.03301 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92743163943, Press = -4.50718468942839 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 326.89622 -36689.067 0 -36351.072 -104.95377 160788.85 12000 329.83589 -36695.934 0 -36354.9 -108.57493 160770.84 Loop time of 36.4611 on 1 procs for 1000 steps with 8000 atoms Performance: 2.370 ns/day, 10.128 hours/ns, 27.427 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 | 36.223 | 36.223 | 36.223 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 0.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 0.50 Other | | 0.03312 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274952 ave 274952 max 274952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274952 Ave neighs/atom = 34.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98725402455, Press = -4.06853457799927 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 329.83589 -36695.934 0 -36354.9 -108.57493 160770.84 13000 324.04938 -36682.014 0 -36346.963 -437.83203 160829.68 Loop time of 36.3908 on 1 procs for 1000 steps with 8000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.479 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 | 36.161 | 36.161 | 36.161 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1733 | 0.1733 | 0.1733 | 0.0 | 0.48 Other | | 0.03358 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275098 ave 275098 max 275098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275098 Ave neighs/atom = 34.3873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896029234646, Press = -4.20254109830997 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 324.04938 -36682.014 0 -36346.963 -437.83203 160829.68 14000 332.57673 -36686.383 0 -36342.514 -841.60154 160904.71 Loop time of 36.5599 on 1 procs for 1000 steps with 8000 atoms Performance: 2.363 ns/day, 10.156 hours/ns, 27.352 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 | 36.321 | 36.321 | 36.321 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.50 Other | | 0.03333 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275322 ave 275322 max 275322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275322 Ave neighs/atom = 34.4153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810303257921, Press = -4.99416919899248 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 332.57673 -36686.383 0 -36342.514 -841.60154 160904.71 15000 334.34257 -36692.803 0 -36347.109 -912.19821 160908.47 Loop time of 36.5122 on 1 procs for 1000 steps with 8000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.388 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 | 36.282 | 36.282 | 36.282 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 0.06 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.17329 | 0.17329 | 0.17329 | 0.0 | 0.47 Other | | 0.0341 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274806 ave 274806 max 274806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274806 Ave neighs/atom = 34.3507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967507572312, Press = -2.73826154415416 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 334.34257 -36692.803 0 -36347.109 -912.19821 160908.47 16000 332.20623 -36694.709 0 -36351.224 -173.15898 160808.79 Loop time of 36.3278 on 1 procs for 1000 steps with 8000 atoms Performance: 2.378 ns/day, 10.091 hours/ns, 27.527 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 | 36.094 | 36.094 | 36.094 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.48 Other | | 0.03729 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274794 ave 274794 max 274794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274794 Ave neighs/atom = 34.3492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89335427407, Press = -1.77620984550816 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 332.20623 -36694.709 0 -36351.224 -173.15898 160808.79 17000 334.2404 -36693.226 0 -36347.638 -79.224594 160798.34 Loop time of 36.2564 on 1 procs for 1000 steps with 8000 atoms Performance: 2.383 ns/day, 10.071 hours/ns, 27.581 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.025 | 36.025 | 36.025 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17419 | 0.17419 | 0.17419 | 0.0 | 0.48 Other | | 0.03261 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274858 ave 274858 max 274858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274858 Ave neighs/atom = 34.3573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870632206681, Press = -2.26051594524015 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 334.2404 -36693.226 0 -36347.638 -79.224594 160798.34 18000 333.04557 -36686.597 0 -36342.244 -342.33284 160825.88 Loop time of 39.12 on 1 procs for 1000 steps with 8000 atoms Performance: 2.209 ns/day, 10.867 hours/ns, 25.562 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 | 38.87 | 38.87 | 38.87 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027474 | 0.027474 | 0.027474 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19298 | 0.19298 | 0.19298 | 0.0 | 0.49 Other | | 0.02997 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274888 ave 274888 max 274888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274888 Ave neighs/atom = 34.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831003818259, Press = -2.09599672446636 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.04557 -36686.597 0 -36342.244 -342.33284 160825.88 19000 333.65912 -36696.044 0 -36351.057 -436.76354 160842.55 Loop time of 57.6798 on 1 procs for 1000 steps with 8000 atoms Performance: 1.498 ns/day, 16.022 hours/ns, 17.337 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.307 | 57.307 | 57.307 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039219 | 0.039219 | 0.039219 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29389 | 0.29389 | 0.29389 | 0.0 | 0.51 Other | | 0.03938 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275044 ave 275044 max 275044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275044 Ave neighs/atom = 34.3805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825022074941, Press = -1.84115265332982 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.65912 -36696.044 0 -36351.057 -436.76354 160842.55 20000 331.13576 -36684.948 0 -36342.57 -1050.017 160930.16 Loop time of 89.409 on 1 procs for 1000 steps with 8000 atoms Performance: 0.966 ns/day, 24.836 hours/ns, 11.185 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.944 | 88.944 | 88.944 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 0.42 Other | | 0.03756 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274788 ave 274788 max 274788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274788 Ave neighs/atom = 34.3485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866939581182, Press = -2.83083288754651 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 331.13576 -36684.948 0 -36342.57 -1050.017 160930.16 21000 338.59498 -36692.291 0 -36342.2 -1029.8199 160938.81 Loop time of 74.5223 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.701 hours/ns, 13.419 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.073 | 74.073 | 74.073 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059501 | 0.059501 | 0.059501 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.34591 | 0.34591 | 0.34591 | 0.0 | 0.46 Other | | 0.04428 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275034 ave 275034 max 275034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275034 Ave neighs/atom = 34.3792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894369478988, Press = -1.7983800746322 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 338.59498 -36692.291 0 -36342.2 -1029.8199 160938.81 22000 337.14813 -36695.751 0 -36347.156 -616.5978 160876.36 Loop time of 48.4321 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.453 hours/ns, 20.647 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.113 | 48.113 | 48.113 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034538 | 0.034538 | 0.034538 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25213 | 0.25213 | 0.25213 | 0.0 | 0.52 Other | | 0.03259 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.3655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.008354096248, Press = -0.90221648527077 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 337.14813 -36695.751 0 -36347.156 -616.5978 160876.36 23000 344.57071 -36703.21 0 -36346.941 -160.70169 160820.52 Loop time of 45.8302 on 1 procs for 1000 steps with 8000 atoms Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 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 | 45.533 | 45.533 | 45.533 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03295 | 0.03295 | 0.03295 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22827 | 0.22827 | 0.22827 | 0.0 | 0.50 Other | | 0.03574 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274672 ave 274672 max 274672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274672 Ave neighs/atom = 34.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001372865935, Press = -0.609770597175373 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 344.57071 -36703.21 0 -36346.941 -160.70169 160820.52 24000 329.8609 -36687.935 0 -36346.875 -0.87077632 160774.66 Loop time of 43.3188 on 1 procs for 1000 steps with 8000 atoms Performance: 1.995 ns/day, 12.033 hours/ns, 23.085 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 | 43.038 | 43.038 | 43.038 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031857 | 0.031857 | 0.031857 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21536 | 0.21536 | 0.21536 | 0.0 | 0.50 Other | | 0.03377 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274496 ave 274496 max 274496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274496 Ave neighs/atom = 34.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027753545764, Press = -0.505021997853301 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 329.8609 -36687.935 0 -36346.875 -0.87077632 160774.66 25000 335.74409 -36693.214 0 -36346.071 -109.84286 160793.7 Loop time of 44.2434 on 1 procs for 1000 steps with 8000 atoms Performance: 1.953 ns/day, 12.290 hours/ns, 22.602 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 | 43.948 | 43.948 | 43.948 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032907 | 0.032907 | 0.032907 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22862 | 0.22862 | 0.22862 | 0.0 | 0.52 Other | | 0.03404 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275246 ave 275246 max 275246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275246 Ave neighs/atom = 34.4057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053228244485, Press = -0.773557950061208 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 335.74409 -36693.214 0 -36346.071 -109.84286 160793.7 26000 334.7613 -36691.409 0 -36345.281 -251.49333 160815.14 Loop time of 44.353 on 1 procs for 1000 steps with 8000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033345 | 0.033345 | 0.033345 | 0.0 | 0.08 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22139 | 0.22139 | 0.22139 | 0.0 | 0.50 Other | | 0.03364 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274926 ave 274926 max 274926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274926 Ave neighs/atom = 34.3657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129257037836, Press = -0.635853792187923 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 334.7613 -36691.409 0 -36345.281 -251.49333 160815.14 27000 330.62951 -36684.705 0 -36342.85 -298.76972 160818.47 Loop time of 43.6794 on 1 procs for 1000 steps wits/day, 11.528 hours/ns, 24.096 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 | 41.226 | 41.226 | 41.226 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.20902 | 0.20902 | 0.20902 | 0.0 | 0.50 Other | | 0.03387 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274600 ave 274600 max 274600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274600 Ave neighs/atom = 34.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162961229486, Press = -1.12309807965443 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 313.97561 -36711.977 0 -36387.341 -870.50788 160876.01 28000 314.9338 -36712.145 0 -36386.518 -1172.5183 160918.99 Loop time of 40.1578 on 1 procs for 1000 steps with 8000 atoms Performance: 2.152 ns/day, 11.155 hours/ns, 24.902 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 | 39.891 | 39.891 | 39.891 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20443 | 0.20443 | 0.20443 | 0.0 | 0.51 Other | | 0.03301 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274616 ave 274616 max 274616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274616 Ave neighs/atom = 34.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.171235380691, Press = -2.29242603166338 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 314.9338 -36712.145 0 -36386.518 -1172.5183 160918.99 29000 315.18397 -36720.174 0 -36394.289 112.52136 160727.62 Loop time of 36.3576 on 1 procs for 1000 steps with 8000 atoms Performance: 2.376 ns/day, 10.099 hours/ns, 27.505 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 | 36.116 | 36.116 | 36.116 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18383 | 0.18383 | 0.18383 | 0.0 | 0.51 Other | | 0.03182 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274476 ave 274476 max 274476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274476 Ave neighs/atom = 34.3095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114040799811, Press = -2.18849794134712 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 315.18397 -36720.174 0 -36394.289 112.52136 160727.62 30000 307.22789 -36706.296 0 -36388.637 227.57281 160699.46 Loop time of 36.6647 on 1 procs for 1000 steps with 8000 atoms Performance: 2.356 ns/day, 10.185 hours/ns, 27.274 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 | 36.424 | 36.424 | 36.424 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.18229 | 0.18229 | 0.18229 | 0.0 | 0.50 Other | | 0.03151 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274434 ave 274434 max 274434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274434 Ave neighs/atom = 34.3043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08349477647, Press = -1.59775313702926 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 307.22789 -36706.296 0 -36388.637 227.57281 160699.46 31000 319.71432 -36716.382 0 -36385.813 615.59806 160658.86 Loop time of 35.5648 on 1 procs for 1000 steps with 8000 atoms Performance: 2.429 ns/day, 9.879 hours/ns, 28.118 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 | 35.326 | 35.326 | 35.326 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02486 | 0.02486 | 0.02486 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1814 | 0.1814 | 0.1814 | 0.0 | 0.51 Other | | 0.03209 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274900 ave 274900 max 274900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274900 Ave neighs/atom = 34.3625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051449266393, Press = -0.729995042830235 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 319.71432 -36716.382 0 -36385.813 615.59806 160658.86 32000 312.11743 -36714.245 0 -36391.531 164.41416 160718 Loop time of 35.3084 on 1 procs for 1000 steps with 8000 atoms Performance: 2.447 ns/day, 9.808 hours/ns, 28.322 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 | 35.074 | 35.074 | 35.074 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17816 | 0.17816 | 0.17816 | 0.0 | 0.50 Other | | 0.03172 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274740 ave 274740 max 274740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274740 Ave neighs/atom = 34.3425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04663067588, Press = -0.592444159851813 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 312.11743 -36714.245 0 -36391.531 164.41416 160718 33000 311.13713 -36707.35 0 -36385.649 -1119.322 160903.25 Loop time of 35.2614 on 1 procs for 1000 steps with 8000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.360 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 | 35.03 | 35.03 | 35.03 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1762 | 0.1762 | 0.1762 | 0.0 | 0.50 Other | | 0.03099 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274542 ave 274542 max 274542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274542 Ave neighs/atom = 34.3177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033366886921, Press = -0.305311635318687 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 311.13713 -36707.35 0 -36385.649 -1119.322 160903.25 34000 316.83739 -36717.195 0 -36389.6 -1006.1123 160897.24 Loop time of 35.396 on 1 procs for 1000 steps with 8000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.252 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 | 35.155 | 35.155 | 35.155 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18583 | 0.18583 | 0.18583 | 0.0 | 0.53 Other | | 0.03126 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274726 ave 274726 max 274726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274726 Ave neighs/atom = 34.3407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017822336786, Press = -1.35561603706234 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 316.83739 -36717.195 0 -36389.6 -1006.1123 160897.24 35000 313.51173 -36709.782 0 -36385.626 -93.470929 160756.93 Loop time of 35.7688 on 1 procs for 1000 steps with 8000 atoms Performance: 2.416 ns/day, 9.936 hours/ns, 27.957 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 | 35.535 | 35.535 | 35.535 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024695 | 0.024695 | 0.024695 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17875 | 0.17875 | 0.17875 | 0.0 | 0.50 Other | | 0.03042 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274442 ave 274442 max 274442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274442 Ave neighs/atom = 34.3053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019252448116, Press = -1.42473252572659 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.51173 -36709.782 0 -36385.626 -93.470929 160756.93 36000 312.82023 -36717.021 0 -36393.58 170.42015 160710.78 Loop time of 35.6047 on 1 procs for 1000 steps with 8000 atoms Performance: 2.427 ns/day, 9.890 hours/ns, 28.086 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 | 35.372 | 35.372 | 35.372 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17616 | 0.17616 | 0.17616 | 0.0 | 0.49 Other | | 0.03215 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274652 ave 274652 max 274652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274652 Ave neighs/atom = 34.3315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980236985131, Press = -1.34242564179194 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 312.82023 -36717.021 0 -36393.58 170.42015 160710.78 37000 316.48139 -36716.186 0 -36388.959 521.17408 160675.22 Loop time of 35.38 on 1 procs for 1000 steps with 8000 atoms Performance: 2.442 ns/day, 9.828 hours/ns, 28.265 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 | 35.148 | 35.148 | 35.148 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02374 | 0.02374 | 0.02374 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17616 | 0.17616 | 0.17616 | 0.0 | 0.50 Other | | 0.03162 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274648 ave 274648 max 274648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274648 Ave neighs/atom = 34.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966739607178, Press = -0.972865002856502 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 316.48139 -36716.186 0 -36388.959 521.17408 160675.22 38000 313.68891 -36709.386 0 -36385.046 334.07103 160696.06 Loop time of 35.2831 on 1 procs for 1000 steps with 8000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.342 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 | 35.051 | 35.051 | 35.051 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 0.07 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.17612 | 0.17612 | 0.17612 | 0.0 | 0.50 Other | | 0.03166 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274474 ave 274474 max 274474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274474 Ave neighs/atom = 34.3092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963874121057, Press = -0.274990021715774 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 313.68891 -36709.386 0 -36385.046 334.07103 160696.06 39000 307.4552 -36713.971 0 -36396.077 -656.0414 160832.29 Loop time of 35.4219 on 1 procs for 1000 steps with 8000 atoms Performance: 2.439 ns/day, 9.839 hours/ns, 28.231 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 | 35.192 | 35.192 | 35.192 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17499 | 0.17499 | 0.17499 | 0.0 | 0.49 Other | | 0.03159 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274736 ave 274736 max 274736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274736 Ave neighs/atom = 34.342 Neighbor list builds = 0 Dangerous builds = 0 160742.421537805 ALL DONE Total wall time: 0:26:17