LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56523 3.56523 3.56523 Created orthogonal box = (0 0 0) to (35.6523 35.6523 35.6523) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.0206561 secs Reading potential file ./SM_469631949122_000-files/b'C.lcbop' with DATE: 2012-05-22 Initial system volume: 45317.2086511454 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58523.08 -58523.08 -58805.504 -58805.504 273.15 273.15 45317.209 45317.209 6657.1466 6657.1466 1000 -58232.072 -58232.072 -58524.021 -58524.021 282.36227 282.36227 45518.102 45518.102 3525.1523 3525.1523 Loop time of 227.447 on 1 procs for 1000 steps with 8000 atoms Performance: 0.380 ns/day, 63.180 hours/ns, 4.397 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.32 | 226.32 | 226.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22442 | 0.22442 | 0.22442 | 0.0 | 0.10 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.71878 | 0.71878 | 0.71878 | 0.0 | 0.32 Other | | 0.1795 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.712e+06 ave 3.712e+06 max 3.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712000 Ave neighs/atom = 464 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) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58232.072 -58232.072 -58524.021 -58524.021 282.36227 282.36227 45518.102 45518.102 3525.1523 3525.1523 2000 -58253.814 -58253.814 -58529.66 -58529.66 266.7886 266.7886 45527.407 45527.407 1811.6425 1811.6425 Loop time of 246.305 on 1 procs for 1000 steps with 8000 atoms Performance: 0.351 ns/day, 68.418 hours/ns, 4.060 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.25 | 245.25 | 245.25 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21385 | 0.21385 | 0.21385 | 0.0 | 0.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.69924 | 0.69924 | 0.69924 | 0.0 | 0.28 Other | | 0.1391 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70901e+06 ave 3.70901e+06 max 3.70901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709006 Ave neighs/atom = 463.626 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) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58253.814 -58253.814 -58529.66 -58529.66 266.7886 266.7886 45527.407 45527.407 1811.6425 1811.6425 3000 -58250.889 -58250.889 -58531.355 -58531.355 271.25658 271.25658 45536.126 45536.126 1055.1875 1055.1875 Loop time of 241.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.164 hours/ns, 4.136 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.67 | 240.67 | 240.67 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29387 | 0.29387 | 0.29387 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.76977 | 0.76977 | 0.76977 | 0.0 | 0.32 Other | | 0.05967 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70874e+06 ave 3.70874e+06 max 3.70874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708742 Ave neighs/atom = 463.593 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) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58250.889 -58250.889 -58531.355 -58531.355 271.25658 271.25658 45536.126 45536.126 1055.1875 1055.1875 4000 -58244.007 -58244.007 -58530.66 -58530.66 277.23963 277.23963 45544.07 45544.07 504.79283 504.79283 Loop time of 242.886 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.468 hours/ns, 4.117 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.56 | 241.56 | 241.56 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28445 | 0.28445 | 0.28445 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.9427 | 0.9427 | 0.9427 | 0.0 | 0.39 Other | | 0.09939 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70866e+06 ave 3.70866e+06 max 3.70866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708662 Ave neighs/atom = 463.583 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) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58244.007 -58244.007 -58530.66 -58530.66 277.23963 277.23963 45544.07 45544.07 504.79283 504.79283 5000 -58254.499 -58254.499 -58533.98 -58533.98 270.30372 270.30372 45542.488 45542.488 270.44476 270.44476 Loop time of 248.411 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 69.003 hours/ns, 4.026 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.17 | 247.17 | 247.17 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22362 | 0.22362 | 0.22362 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.95629 | 0.95629 | 0.95629 | 0.0 | 0.38 Other | | 0.06381 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70838e+06 ave 3.70838e+06 max 3.70838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708382 Ave neighs/atom = 463.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.988517497957, Press = 501.021351054216 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58254.499 -58254.499 -58533.98 -58533.98 270.30372 270.30372 45542.488 45542.488 270.44476 270.44476 6000 -58244.563 -58244.563 -58523.794 -58523.794 270.06216 270.06216 45555.306 45555.306 -460.26447 -460.26447 Loop time of 242.816 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.449 hours/ns, 4.118 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.61 | 241.61 | 241.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2742 | 0.2742 | 0.2742 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.82813 | 0.82813 | 0.82813 | 0.0 | 0.34 Other | | 0.09941 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.709e+06 ave 3.709e+06 max 3.709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709004 Ave neighs/atom = 463.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04261548909, Press = 77.6163236830568 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58244.563 -58244.563 -58523.794 -58523.794 270.06216 270.06216 45555.306 45555.306 -460.26447 -460.26447 7000 -58250.615 -58250.615 -58530.707 -58530.707 270.89492 270.89492 45567.392 45567.392 -1911.5854 -1911.5854 Loop time of 271.903 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.529 hours/ns, 3.678 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.57 | 270.57 | 270.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42574 | 0.42574 | 0.42574 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76864 | 0.76864 | 0.76864 | 0.0 | 0.28 Other | | 0.1398 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70826e+06 ave 3.70826e+06 max 3.70826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708262 Ave neighs/atom = 463.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942397637619, Press = 40.5371329242872 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58250.615 -58250.615 -58530.707 -58530.707 270.89492 270.89492 45567.392 45567.392 -1911.5854 -1911.5854 8000 -58250.279 -58250.279 -58531.324 -58531.324 271.81578 271.81578 45566.428 45566.428 -1774.9048 -1774.9048 Loop time of 274.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.122 hours/ns, 3.649 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.58 | 272.58 | 272.58 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31244 | 0.31244 | 0.31244 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.98532 | 0.98532 | 0.98532 | 0.0 | 0.36 Other | | 0.1596 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.7084e+06 ave 3.7084e+06 max 3.7084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708400 Ave neighs/atom = 463.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.140680116501, Press = 14.2629423990041 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58250.279 -58250.279 -58531.324 -58531.324 271.81578 271.81578 45566.428 45566.428 -1774.9048 -1774.9048 9000 -58245.388 -58245.388 -58530.241 -58530.241 275.49979 275.49979 45558.908 45558.908 -899.60191 -899.60191 Loop time of 269.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.741 hours/ns, 3.717 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.77 | 267.77 | 267.77 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25515 | 0.25515 | 0.25515 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.88659 | 0.88659 | 0.88659 | 0.0 | 0.33 Other | | 0.1601 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70837e+06 ave 3.70837e+06 max 3.70837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708368 Ave neighs/atom = 463.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070255302612, Press = 4.40161249283365 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58245.388 -58245.388 -58530.241 -58530.241 275.49979 275.49979 45558.908 45558.908 -899.60191 -899.60191 10000 -58251.936 -58251.936 -58533.504 -58533.504 272.32178 272.32178 45553.264 45553.264 -617.23009 -617.23009 Loop time of 272.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.746 hours/ns, 3.667 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.23 | 271.23 | 271.23 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.0155 | 1.0155 | 1.0155 | 0.0 | 0.37 Other | | 0.07992 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70831e+06 ave 3.70831e+06 max 3.70831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708312 Ave neighs/atom = 463.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035236566269, Press = 2.297470494101 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58251.936 -58251.936 -58533.504 -58533.504 272.32178 272.32178 45553.264 45553.264 -617.23009 -617.23009 11000 -58254.696 -58254.696 -58536.893 -58536.893 272.93119 272.93119 45554.877 45554.877 -1004.5061 -1004.5061 Loop time of 270.062 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.017 hours/ns, 3.703 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.57 | 268.57 | 268.57 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36581 | 0.36581 | 0.36581 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.99799 | 0.99799 | 0.99799 | 0.0 | 0.37 Other | | 0.1312 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70862e+06 ave 3.70862e+06 max 3.70862e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708618 Ave neighs/atom = 463.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96935810623, Press = -0.233109613649885 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58254.696 -58254.696 -58536.893 -58536.893 272.93119 272.93119 45554.877 45554.877 -1004.5061 -1004.5061 12000 -58245.541 -58245.541 -58528.759 -58528.759 273.91771 273.91771 45562.004 45562.004 -1264.7827 -1264.7827 Loop time of 269.915 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.976 hours/ns, 3.705 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.75 | 268.75 | 268.75 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26487 | 0.26487 | 0.26487 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.80335 | 0.80335 | 0.80335 | 0.0 | 0.30 Other | | 0.09946 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70854e+06 ave 3.70854e+06 max 3.70854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708542 Ave neighs/atom = 463.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839948537091, Press = -3.22482055050039 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58245.541 -58245.541 -58528.759 -58528.759 273.91771 273.91771 45562.004 45562.004 -1264.7827 -1264.7827 13000 -58253.293 -58253.293 -58535.227 -58535.227 272.67632 272.67632 45556.94 45556.94 -1125.2836 -1125.2836 Loop time of 269.007 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.724 hours/ns, 3.717 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.86 | 267.86 | 267.86 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30635 | 0.30635 | 0.30635 | 0.0 | 0.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.78349 | 0.78349 | 0.78349 | 0.0 | 0.29 Other | | 0.05958 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70811e+06 ave 3.70811e+06 max 3.70811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708110 Ave neighs/atom = 463.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815753097937, Press = -5.90622932790408 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58253.293 -58253.293 -58535.227 -58535.227 272.67632 272.67632 45556.94 45556.94 -1125.2836 -1125.2836 14000 -58248.915 -58248.915 -58533.852 -58533.852 275.58072 275.58072 45552.124 45552.124 -425.25297 -425.25297 Loop time of 274.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.208 hours/ns, 3.645 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.1 | 273.1 | 273.1 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29589 | 0.29589 | 0.29589 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.88921 | 0.88921 | 0.88921 | 0.0 | 0.32 Other | | 0.05986 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70843e+06 ave 3.70843e+06 max 3.70843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708430 Ave neighs/atom = 463.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749391560233, Press = -6.9299933289589 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58248.915 -58248.915 -58533.852 -58533.852 275.58072 275.58072 45552.124 45552.124 -425.25297 -425.25297 15000 -58249.382 -58249.382 -58531.461 -58531.461 272.81703 272.81703 45542.916 45542.916 463.65475 463.65475 Loop time of 270.748 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.208 hours/ns, 3.693 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.53 | 269.53 | 269.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.8917 | 0.8917 | 0.8917 | 0.0 | 0.33 Other | | 0.1196 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70855e+06 ave 3.70855e+06 max 3.70855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708552 Ave neighs/atom = 463.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846490586304, Press = -5.25686316981563 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58249.382 -58249.382 -58531.461 -58531.461 272.81703 272.81703 45542.916 45542.916 463.65475 463.65475 16000 -58244.184 -58244.184 -58530.785 -58530.785 277.19027 277.19027 45542.259 45542.259 601.12886 601.12886 Loop time of 272.721 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.756 hours/ns, 3.667 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.46 | 271.46 | 271.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23398 | 0.23398 | 0.23398 | 0.0 | 0.09 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.93887 | 0.93887 | 0.93887 | 0.0 | 0.34 Other | | 0.08964 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70883e+06 ave 3.70883e+06 max 3.70883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708830 Ave neighs/atom = 463.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870153070621, Press = -2.80418652862347 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58244.184 -58244.184 -58530.785 -58530.785 277.19027 277.19027 45542.259 45542.259 601.12886 601.12886 17000 -58250.058 -58250.058 -58531.141 -58531.141 271.85345 271.85345 45543.911 45543.911 346.06674 346.06674 Loop time of 273.877 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.077 hours/ns, 3.651 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.55 | 272.55 | 272.55 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31568 | 0.31568 | 0.31568 | 0.0 | 0.12 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.90997 | 0.90997 | 0.90997 | 0.0 | 0.33 Other | | 0.09899 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70858e+06 ave 3.70858e+06 max 3.70858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708576 Ave neighs/atom = 463.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89446452898, Press = -0.378748455302448 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58250.058 -58250.058 -58531.141 -58531.141 271.85345 271.85345 45543.911 45543.911 346.06674 346.06674 18000 -58249.084 -58249.084 -58533.443 -58533.443 275.02197 275.02197 45544.678 45544.678 208.92224 208.92224 Loop time of 258.877 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.910 hours/ns, 3.863 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.43 | 257.43 | 257.43 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2955 | 0.2955 | 0.2955 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.0313 | 1.0313 | 1.0313 | 0.0 | 0.40 Other | | 0.1198 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70861e+06 ave 3.70861e+06 max 3.70861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708608 Ave neighs/atom = 463.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820906612786, Press = -0.00503539999215415 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58249.084 -58249.084 -58533.443 -58533.443 275.02197 275.02197 45544.678 45544.678 208.92224 208.92224 19000 -58253.44 -58253.44 -58534.919 -58534.919 272.2352 272.2352 45539.819 45539.819 439.43896 439.43896 Loop time of 258.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.728 hours/ns, 3.873 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257 | 257 | 257 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31107 | 0.31107 | 0.31107 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.87363 | 0.87363 | 0.87363 | 0.0 | 0.34 Other | | 0.03969 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70864e+06 ave 3.70864e+06 max 3.70864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708640 Ave neighs/atom = 463.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822215433841, Press = 0.149433407634679 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58253.44 -58253.44 -58534.919 -58534.919 272.2352 272.2352 45539.819 45539.819 439.43896 439.43896 20000 -58246.836 -58246.836 -58531.264 -58531.264 275.08799 275.08799 45533.542 45533.542 1459.4554 1459.4554 Loop time of 253.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.291 hours/ns, 3.952 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.97 | 251.97 | 251.97 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2595 | 0.2595 | 0.2595 | 0.0 | 0.10 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.73952 | 0.73952 | 0.73952 | 0.0 | 0.29 Other | | 0.07979 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70869e+06 ave 3.70869e+06 max 3.70869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708686 Ave neighs/atom = 463.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.766263026797, Press = 0.957750039181364 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58246.836 -58246.836 -58531.264 -58531.264 275.08799 275.08799 45533.542 45533.542 1459.4554 1459.4554 21000 -58243.468 -58243.468 -58531.335 -58531.335 278.41475 278.41475 45530.287 45530.287 1926.8936 1926.8936 Loop time of 266.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 73.964 hours/ns, 3.756 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.9 | 264.9 | 264.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36752 | 0.36752 | 0.36752 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.92297 | 0.92297 | 0.92297 | 0.0 | 0.35 Other | | 0.08033 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70881e+06 ave 3.70881e+06 max 3.70881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708810 Ave neighs/atom = 463.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761399029369, Press = 2.80266150118792 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58243.468 -58243.468 -58531.335 -58531.335 278.41475 278.41475 45530.287 45530.287 1926.8936 1926.8936 22000 -58250.075 -58250.075 -58531.989 -58531.989 272.65719 272.65719 45530.09 45530.09 1701.7223 1701.7223 Loop time of 290.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.724 hours/ns, 3.441 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.96 | 288.96 | 288.96 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40836 | 0.40836 | 0.40836 | 0.0 | 0.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 1.0807 | 1.0807 | 1.0807 | 0.0 | 0.37 Other | | 0.1605 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70886e+06 ave 3.70886e+06 max 3.70886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708860 Ave neighs/atom = 463.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834520615207, Press = 3.57245081501336 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58250.075 -58250.075 -58531.989 -58531.989 272.65719 272.65719 45530.09 45530.09 1701.7223 1701.7223 23000 -58244.195 -58244.195 -58527.434 -58527.434 273.93811 273.93811 45538.42 45538.42 1116.3081 1116.3081 Loop time of 289.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.520 hours/ns, 3.450 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.38 | 288.38 | 288.38 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34786 | 0.34786 | 0.34786 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0198 | 1.0198 | 1.0198 | 0.0 | 0.35 Other | | 0.1203 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70892e+06 ave 3.70892e+06 max 3.70892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708924 Ave neighs/atom = 463.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921687678873, Press = 4.11341034799622 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58244.195 -58244.195 -58527.434 -58527.434 273.93811 273.93811 45538.42 45538.42 1116.3081 1116.3081 24000 -58249.854 -58249.854 -58531.628 -58531.628 272.521 272.521 45546.669 45546.669 29.246828 29.246828 Loop time of 291.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.922 hours/ns, 3.433 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.11 | 290.11 | 290.11 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32723 | 0.32723 | 0.32723 | 0.0 | 0.11 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.78156 | 0.78156 | 0.78156 | 0.0 | 0.27 Other | | 0.1005 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70854e+06 ave 3.70854e+06 max 3.70854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708542 Ave neighs/atom = 463.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942220241389, Press = 4.23472598028078 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58249.854 -58249.854 -58531.628 -58531.628 272.521 272.521 45546.669 45546.669 29.246828 29.246828 25000 -58255.657 -58255.657 -58534.438 -58534.438 269.62655 269.62655 45553.058 45553.058 -666.3586 -666.3586 Loop time of 287.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 79.994 hours/ns, 3.472 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.64 | 286.64 | 286.64 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3273 | 0.3273 | 0.3273 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.91044 | 0.91044 | 0.91044 | 0.0 | 0.32 Other | | 0.1007 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70853e+06 ave 3.70853e+06 max 3.70853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708526 Ave neighs/atom = 463.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932192053431, Press = 2.56297601407475 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58255.657 -58255.657 -58534.438 -58534.438 269.62655 269.62655 45553.058 45553.058 -666.3586 -666.3586 26000 -58248.602 -58248.602 -58532.781 -58532.781 274.84808 274.84808 45556.665 45556.665 -923.57202 -923.57202 Loop time of 280.611 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.948 hours/ns, 3.564 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.31 | 279.31 | 279.31 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30777 | 0.30777 | 0.30777 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.89132 | 0.89132 | 0.89132 | 0.0 | 0.32 Other | | 0.1005 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70871e+06 ave 3.70871e+06 max 3.70871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708712 Ave neighs/atom = 463.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911034124406, Press = 1.43437528053684 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58248.602 -58248.602 -58532.781 -58532.781 274.84808 274.84808 45556.665 45556.665 -923.57202 -923.57202 27000 -58253.012 -58253.012 -58532.384 -58532.384 270.19865 270.19865 45553.159 45553.159 -731.519 -731.519 Loop time of 279.692 on 1 procs for 1000 steps with 8000 atoms Performance: 0.309 ns/day, 77.692 hours/ns, 3.575 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.14 | 278.14 | 278.14 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35841 | 0.35841 | 0.35841 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0483 | 1.0483 | 1.0483 | 0.0 | 0.37 Other | | 0.1408 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70853e+06 ave 3.70853e+06 max 3.70853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708528 Ave neighs/atom = 463.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869502257345, Press = 0.6531637333998 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58253.012 -58253.012 -58532.384 -58532.384 270.19865 270.19865 45553.159 45553.159 -731.519 -731.519 28000 -58244.939 -58244.939 -58527.842 -58527.842 273.61344 273.61344 45558.246 45558.246 -859.23318 -859.23318 Loop time of 282.166 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.379 hours/ns, 3.544 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.1 | 281.1 | 281.1 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26701 | 0.26701 | 0.26701 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66009 | 0.66009 | 0.66009 | 0.0 | 0.23 Other | | 0.1403 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70859e+06 ave 3.70859e+06 max 3.70859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708588 Ave neighs/atom = 463.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896599054006, Press = 0.637530917661182 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58244.939 -58244.939 -58527.842 -58527.842 273.61344 273.61344 45558.246 45558.246 -859.23318 -859.23318 29000 -58245.571 -58245.571 -58529.689 -58529.689 274.78798 274.78798 45570.158 45570.158 45582.039 911.65612 911.65612 Loop time of 280.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.985 hours/ns, 3.562 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.37 | 279.37 | 279.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25861 | 0.25861 | 0.25861 | 0.0 | 0.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.95172 | 0.95172 | 0.95172 | 0.0 | 0.34 Other | | 0.1609 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70481e+06 ave 3.70481e+06 max 3.70481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704814 Ave neighs/atom = 463.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925357196299, Press = -4.80449503791141 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58130.91 -58130.91 -58476.554 -58476.554 334.29399 334.29399 45582.039 45582.039 911.65612 911.65612 30000 -58122.733 -58122.733 -58470.517 -58470.517 336.36339 336.36339 45576.845 45576.845 1695.1541 1695.1541 Loop time of 274.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.170 hours/ns, 3.647 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.96 | 272.96 | 272.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25696 | 0.25696 | 0.25696 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.89867 | 0.89867 | 0.89867 | 0.0 | 0.33 Other | | 0.1002 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70607e+06 ave 3.70607e+06 max 3.70607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706066 Ave neighs/atom = 463.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876462422114, Press = 2.03778402709995 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58122.733 -58122.733 -58470.517 -58470.517 336.36339 336.36339 45576.845 45576.845 1695.1541 1695.1541 31000 -58127.131 -58127.131 -58465.288 -58465.288 327.05297 327.05297 45629.887 45629.887 -3127.9479 -3127.9479 Loop time of 260.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.451 hours/ns, 3.834 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.76 | 259.76 | 259.76 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22684 | 0.22684 | 0.22684 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.75833 | 0.75833 | 0.75833 | 0.0 | 0.29 Other | | 0.08022 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70576e+06 ave 3.70576e+06 max 3.70576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705756 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864244425657, Press = -2.71966172348709 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58127.131 -58127.131 -58465.288 -58465.288 327.05297 327.05297 45629.887 45629.887 -3127.9479 -3127.9479 32000 -58120.719 -58120.719 -58470.685 -58470.685 338.4746 338.4746 45571.625 45571.625 2370.3368 2370.3368 Loop time of 256.359 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.211 hours/ns, 3.901 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.14 | 255.14 | 255.14 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35528 | 0.35528 | 0.35528 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.78643 | 0.78643 | 0.78643 | 0.0 | 0.31 Other | | 0.07987 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70432e+06 ave 3.70432e+06 max 3.70432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704320 Ave neighs/atom = 463.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878403210261, Press = -2.14863860437835 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58120.719 -58120.719 -58470.685 -58470.685 338.4746 338.4746 45571.625 45571.625 2370.3368 2370.3368 33000 -58129.12 -58129.12 -58471.256 -58471.256 330.90203 330.90203 45604.627 45604.627 -976.96316 -976.96316 Loop time of 260.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.374 hours/ns, 3.838 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.32 | 259.32 | 259.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34669 | 0.34669 | 0.34669 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.8393 | 0.8393 | 0.8393 | 0.0 | 0.32 Other | | 0.03996 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70575e+06 ave 3.70575e+06 max 3.70575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705752 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913470705407, Press = 0.677472689661 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58129.12 -58129.12 -58471.256 -58471.256 330.90203 330.90203 45604.627 45604.627 -976.96316 -976.96316 34000 -58126.405 -58126.405 -58469.272 -58469.272 331.60858 331.60858 45607.907 45607.907 -1138.8019 -1138.8019 Loop time of 254.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.583 hours/ns, 3.935 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.85 | 252.85 | 252.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28783 | 0.28783 | 0.28783 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86039 | 0.86039 | 0.86039 | 0.0 | 0.34 Other | | 0.1008 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70533e+06 ave 3.70533e+06 max 3.70533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705330 Ave neighs/atom = 463.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949346521393, Press = -3.75696529315294 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58126.405 -58126.405 -58469.272 -58469.272 331.60858 331.60858 45607.907 45607.907 -1138.8019 -1138.8019 35000 -58127.841 -58127.841 -58470.697 -58470.697 331.59789 331.59789 45564.617 45564.617 2927.6614 2927.6614 Loop time of 261.694 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.693 hours/ns, 3.821 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.32 | 260.32 | 260.32 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30762 | 0.30762 | 0.30762 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.98859 | 0.98859 | 0.98859 | 0.0 | 0.38 Other | | 0.08044 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70497e+06 ave 3.70497e+06 max 3.70497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704972 Ave neighs/atom = 463.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905864483487, Press = -0.0632407519487874 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58127.841 -58127.841 -58470.697 -58470.697 331.59789 331.59789 45564.617 45564.617 2927.6614 2927.6614 36000 -58131.48 -58131.48 -58469.569 -58469.569 326.98745 326.98745 45624.838 45624.838 -2906.7464 -2906.7464 Loop time of 261.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.640 hours/ns, 3.824 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------ Pair | 257.4 | 257.4 | 257.4 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40706 | 0.40706 | 0.40706 | 0.0 | 0.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.97067 | 0.97067 | 0.97067 | 0.0 | 0.37 Other | | 0.09998 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70911e+06 ave 3.70911e+06 max 3.70911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709112 Ave neighs/atom = 463.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901528183577, Press = -0.287495162738556 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58289.512 -58289.512 -58548.279 -58548.279 250.26973 250.26973 45558.142 45558.142 -2493.1039 -2493.1039 37000 -58289.821 -58289.821 -58551.023 -58551.023 252.62507 252.62507 45517.347 45517.347 1509.7537 1509.7537 Loop time of 257.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.639 hours/ns, 3.877 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.76 | 256.76 | 256.76 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25485 | 0.25485 | 0.25485 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70722 | 0.70722 | 0.70722 | 0.0 | 0.27 Other | | 0.1807 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.709e+06 ave 3.709e+06 max 3.709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708998 Ave neighs/atom = 463.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881813691195, Press = 1.21537694714102 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58289.821 -58289.821 -58551.023 -58551.023 252.62507 252.62507 45517.347 45517.347 1509.7537 1509.7537 38000 -58290.694 -58290.694 -58549.423 -58549.423 250.23252 250.23252 45536.239 45536.239 -302.276 -302.276 Loop time of 262.069 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.797 hours/ns, 3.816 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.67 | 260.67 | 260.67 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30724 | 0.30724 | 0.30724 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.0531 | 1.0531 | 1.0531 | 0.0 | 0.40 Other | | 0.03973 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70947e+06 ave 3.70947e+06 max 3.70947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709474 Ave neighs/atom = 463.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917984319091, Press = 2.24044280749098 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58290.694 -58290.694 -58549.423 -58549.423 250.23252 250.23252 45536.239 45536.239 -302.276 -302.276 39000 -58289.681 -58289.681 -58550.279 -58550.279 252.04056 252.04056 45551.093 45551.093 -1767.5653 -1767.5653 Loop time of 254.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.818 hours/ns, 3.922 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.64 | 253.64 | 253.64 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43564 | 0.43564 | 0.43564 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.80863 | 0.80863 | 0.80863 | 0.0 | 0.32 Other | | 0.0598 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70929e+06 ave 3.70929e+06 max 3.70929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709290 Ave neighs/atom = 463.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945517427516, Press = 0.427861929617031 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58289.681 -58289.681 -58550.279 -58550.279 252.04056 252.04056 45551.093 45551.093 -1767.5653 -1767.5653 40000 -58294.182 -58294.182 -58553.778 -58553.778 251.07203 251.07203 45489.944 45489.944 3766.6016 3766.6016 Loop time of 245.404 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.168 hours/ns, 4.075 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.32 | 244.32 | 244.32 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20694 | 0.20694 | 0.20694 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7402 | 0.7402 | 0.7402 | 0.0 | 0.30 Other | | 0.1403 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70932e+06 ave 3.70932e+06 max 3.70932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709318 Ave neighs/atom = 463.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946238019286, Press = 0.174374623934836 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58294.182 -58294.182 -58553.778 -58553.778 251.07203 251.07203 45489.944 45489.944 3766.6016 3766.6016 41000 -58287.759 -58287.759 -58551.359 -58551.359 254.94462 254.94462 45529.105 45529.105 262.92451 262.92451 Loop time of 240.232 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.731 hours/ns, 4.163 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.11 | 239.11 | 239.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30885 | 0.30885 | 0.30885 | 0.0 | 0.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.73037 | 0.73037 | 0.73037 | 0.0 | 0.30 Other | | 0.07946 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70986e+06 ave 3.70986e+06 max 3.70986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709858 Ave neighs/atom = 463.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929954160611, Press = 3.37345929915159 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58287.759 -58287.759 -58551.359 -58551.359 254.94462 254.94462 45529.105 45529.105 262.92451 262.92451 42000 -58298.634 -58298.634 -58556.275 -58556.275 249.18023 249.18023 45541.763 45541.763 -1295.2416 -1295.2416 Loop time of 228.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.421 hours/ns, 4.380 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.24 | 227.24 | 227.24 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25543 | 0.25543 | 0.25543 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74067 | 0.74067 | 0.74067 | 0.0 | 0.32 Other | | 0.07964 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70943e+06 ave 3.70943e+06 max 3.70943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709428 Ave neighs/atom = 463.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908508303724, Press = 0.973624419361377 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58298.634 -58298.634 -58556.275 -58556.275 249.18023 249.18023 45541.763 45541.763 -1295.2416 -1295.2416 43000 -58290.316 -58290.316 -58551.699 -58551.699 252.79994 252.79994 45521.679 45521.679 937.7462 937.7462 Loop time of 219.356 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.932 hours/ns, 4.559 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.36 | 218.36 | 218.36 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24946 | 0.24946 | 0.24946 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.70687 | 0.70687 | 0.70687 | 0.0 | 0.32 Other | | 0.03999 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70932e+06 ave 3.70932e+06 max 3.70932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709322 Ave neighs/atom = 463.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903355666788, Press = 0.720632869994763 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58290.316 -58290.316 -58551.699 -58551.699 252.79994 252.79994 45521.679 45521.679 937.7462 937.7462 44000 -58289.039 -58289.039 -58552.052 -58552.052 254.37622 254.37622 45526.564 45526.564 566.52367 566.52367 Loop time of 214.052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.459 hours/ns, 4.672 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.01 | 213.01 | 213.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22687 | 0.22687 | 0.22687 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75183 | 0.75183 | 0.75183 | 0.0 | 0.35 Other | | 0.06029 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70953e+06 ave 3.70953e+06 max 3.70953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709528 Ave neighs/atom = 463.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896669959749, Press = 2.24634566335145 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58289.039 -58289.039 -58552.052 -58552.052 254.37622 254.37622 45526.564 45526.564 566.52367 566.52367 45000 -58290.734 -58290.734 -58551.499 -58551.499 252.20247 252.20247 45569.049 45569.049 -3602.7364 -3602.7364 Loop time of 210.441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.456 hours/ns, 4.752 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.44 | 209.44 | 209.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27501 | 0.27501 | 0.27501 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6662 | 0.6662 | 0.6662 | 0.0 | 0.32 Other | | 0.0608 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70946e+06 ave 3.70946e+06 max 3.70946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709460 Ave neighs/atom = 463.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915289654993, Press = 0.274612682498507 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58290.734 -58290.734 -58551.499 -58551.499 252.20247 252.20247 45569.049 45569.049 -3602.7364 -3602.7364 46000 -58291.119 -58291.119 -58551.436 -58551.436 251.76838 251.76838 45505.539 45505.539 2500.2281 2500.2281 Loop time of 253.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.424 hours/ns, 3.944 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.11 | 252.11 | 252.11 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39395 | 0.39395 | 0.39395 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.88281 | 0.88281 | 0.88281 | 0.0 | 0.35 Other | | 0.1444 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.709e+06 ave 3.709e+06 max 3.709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708996 Ave neighs/atom = 463.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914484052272, Press = -0.222618292002904 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58291.119 -58291.119 -58551.436 -58551.436 251.76838 251.76838 45505.539 45505.539 2500.2281 2500.2281 47000 -58295.517 -58295.517 -58556.177 -58556.177 252.10138 252.10138 45521.032 45521.032 772.32653 772.32653 Loop time of 255.521 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.978 hours/ns, 3.914 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.15 | 254.15 | 254.15 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36343 | 0.36343 | 0.36343 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.86286 | 0.86286 | 0.86286 | 0.0 | 0.34 Other | | 0.1456 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70961e+06 ave 3.70961e+06 max 3.70961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709612 Ave neighs/atom = 463.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921832232353, Press = 2.04589903482204 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58295.517 -58295.517 -58556.177 -58556.177 252.10138 252.10138 45521.032 45521.032 772.32653 772.32653 48000 -58287.499 -58287.499 -58549.897 -58549.897 253.78151 253.78151 45542.193 45542.193 -825.54613 -825.54613 Loop time of 248.263 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.962 hours/ns, 4.028 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.01 | 247.01 | 247.01 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36624 | 0.36624 | 0.36624 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79926 | 0.79926 | 0.79926 | 0.0 | 0.32 Other | | 0.08357 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70951e+06 ave 3.70951e+06 max 3.70951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709506 Ave neighs/atom = 463.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911063989108, Press = 0.977263735336155 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58287.499 -58287.499 -58549.897 -58549.897 253.78151 253.78151 45542.193 45542.193 -825.54613 -825.54613 49000 -58293.287 -58293.287 -58554.827 -58554.827 252.95187 252.95187 45525.588 45525.588 435.34564 435.34564 Loop time of 241.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.160 hours/ns, 4.136 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.69 | 240.69 | 240.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17998 | 0.17998 | 0.17998 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.82652 | 0.82652 | 0.82652 | 0.0 | 0.34 Other | | 0.084 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70927e+06 ave 3.70927e+06 max 3.70927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709272 Ave neighs/atom = 463.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88851135352, Press = 0.715528311139642 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58293.287 -58293.287 -58554.827 -58554.827 252.95187 252.95187 45525.588 45525.588 435.34564 435.34564 50000 -58290.504 -58290.504 -58550.511 -58550.511 251.46891 251.46891 45526.083 45526.083 534.01826 534.01826 Loop time of 236.982 on 1 procs for 1000 steps with 8000 atoms Performance: 0.365 ns/day, 65.828 hours/ns, 4.220 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.68 | 235.68 | 235.68 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26164 | 0.26164 | 0.26164 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.95117 | 0.95117 | 0.95117 | 0.0 | 0.40 Other | | 0.08433 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.7095e+06 ave 3.7095e+06 max 3.7095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709500 Ave neighs/atom = 463.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891791310071, Press = 1.64710919785511 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58290.504 -58290.504 -58550.511 -58550.511 251.46891 251.46891 45526.083 45526.083 534.01826 534.01826 51000 -58279.005 -58279.005 -58543.606 -58543.606 255.91297 255.91297 45566.004 45566.004 -2716.1362 -2716.1362 Loop time of 224.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.385 ns/day, 62.301 hours/ns, 4.459 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.13 | 223.13 | 223.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32392 | 0.32392 | 0.32392 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70975 | 0.70975 | 0.70975 | 0.0 | 0.32 Other | | 0.1252 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70939e+06 ave 3.70939e+06 max 3.70939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709388 Ave neighs/atom = 463.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905435192523, Press = 0.713813243148527 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58279.005 -58279.005 -58543.606 -58543.606 255.91297 255.91297 45566.004 45566.004 -2716.1362 -2716.1362 52000 -58290.449 -58290.449 -58550.393 -58550.393 251.40809 251.40809 45513.587 45513.587 1741.7035 1741.7035 Loop time of 220.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.391 ns/day, 61.359 hours/ns, 4.527 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.95 | 219.95 | 219.95 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28286 | 0.28286 | 0.28286 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6184 | 0.6184 | 0.6184 | 0.0 | 0.28 Other | | 0.04392 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70888e+06 ave 3.70888e+06 max 3.70888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708884 Ave neighs/atom = 463.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931520427966, Press = -0.289602263840371 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58290.449 -58290.449 -58550.393 -58550.393 251.40809 251.40809 45513.587 45513.587 1741.7035 1741.7035 53000 -58283.088 -58283.088 -58546.437 -58546.437 254.70163 254.70163 45519.649 45519.649 1427.5878 1427.5878 Loop time of 222.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.388 ns/day, 61.832 hours/ns, 4.492 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.33 | 221.33 | 221.33 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 0.18 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.78273 | 0.78273 | 0.78273 | 0.0 | 0.35 Other | | 0.09206 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.7096e+06 ave 3.7096e+06 max 3.7096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709596 Ave neighs/atom = 463.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958829446445, Press = 2.07130482139173 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58283.088 -58283.088 -58546.437 -58546.437 254.70163 254.70163 45519.649 45519.649 1427.5878 1427.5878 54000 -58287.002 -58287.002 -58551.374 -58551.374 255.6911 255.6911 45558.386 45558.386 -2325.2653 -2325.2653 Loop time of 221.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.497 hours/ns, 4.517 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.04 | 220.04 | 220.04 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36189 | 0.36189 | 0.36189 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.78829 | 0.78829 | 0.78829 | 0.0 | 0.36 Other | | 0.1953 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70933e+06 ave 3.70933e+06 max 3.70933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3709332 Ave neighs/atom = 463.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963626531688, Press = 0.919854239325962 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58287.002 -58287.002 -58551.374 -58551.374 255.6911 255.6911 45558.386 45558.386 -2325.2653 -2325.2653 55000 -58292.14 -58292.14 -58551.242 -58551.242 250.59364 250.59364 45525.044 45525.044 712.18968 712.18968 Loop time of 208.391 on 1 procs for 1000 steps with 8000 atoms Performance: 0.415 ns/day, 57.886 hours/ns, 4.799 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.09 | 207.09 | 207.09 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38826 | 0.38826 | 0.38826 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.| 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.79662 | 0.79662 | 0.79662 | 0.0 | 0.38 Other | | 0.1445 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70593e+06 ave 3.70593e+06 max 3.70593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705932 Ave neighs/atom = 463.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031196791822, Press = -1.49443702857852 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58121.855 -58121.855 -58468.494 -58468.494 335.25667 335.25667 45611.561 45611.561 -1388.5657 -1388.5657 56000 -58132.04 -58132.04 -58473.698 -58473.698 330.43852 330.43852 45580.621 45580.621 1191.7848 1191.7848 Loop time of 186.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.772 hours/ns, 5.365 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.43 | 185.43 | 185.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25529 | 0.25529 | 0.25529 | 0.0 | 0.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.61138 | 0.61138 | 0.61138 | 0.0 | 0.33 Other | | 0.08534 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70536e+06 ave 3.70536e+06 max 3.70536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705362 Ave neighs/atom = 463.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026574512005, Press = -0.838764599337527 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58132.04 -58132.04 -58473.698 -58473.698 330.43852 330.43852 45580.621 45580.621 1191.7848 1191.7848 57000 -58122.598 -58122.598 -58464.421 -58464.421 330.59791 330.59791 45602.371 45602.371 -404.97975 -404.97975 Loop time of 174.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.496 ns/day, 48.385 hours/ns, 5.741 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.4 | 173.4 | 173.4 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.52921 | 0.52921 | 0.52921 | 0.0 | 0.30 Other | | 0.09605 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70637e+06 ave 3.70637e+06 max 3.70637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706368 Ave neighs/atom = 463.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015101448224, Press = -0.69152145226854 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58122.598 -58122.598 -58464.421 -58464.421 330.59791 330.59791 45602.371 45602.371 -404.97975 -404.97975 58000 -58133.277 -58133.277 -58475.895 -58475.895 331.3671 331.3671 45592.242 45592.242 53.744802 53.744802 Loop time of 174.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.512 hours/ns, 5.726 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.9 | 173.9 | 173.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20604 | 0.20604 | 0.20604 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.48928 | 0.48928 | 0.48928 | 0.0 | 0.28 Other | | 0.0466 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70567e+06 ave 3.70567e+06 max 3.70567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705674 Ave neighs/atom = 463.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987232802272, Press = -1.0803767697631 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58133.277 -58133.277 -58475.895 -58475.895 331.3671 331.3671 45592.242 45592.242 53.744802 53.744802 59000 -58122.051 -58122.051 -58469.94 -58469.94 336.46577 336.46577 45598.524 45598.524 -151.88094 -151.88094 Loop time of 169.322 on 1 procs for 1000 steps with 8000 atoms Performance: 0.510 ns/day, 47.034 hours/ns, 5.906 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.52 | 168.52 | 168.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22881 | 0.22881 | 0.22881 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46733 | 0.46733 | 0.46733 | 0.0 | 0.28 Other | | 0.1065 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70586e+06 ave 3.70586e+06 max 3.70586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705862 Ave neighs/atom = 463.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972192260824, Press = -0.858312834699846 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58122.051 -58122.051 -58469.94 -58469.94 336.46577 336.46577 45598.524 45598.524 -151.88094 -151.88094 60000 -58127.911 -58127.911 -58470.805 -58470.805 331.63389 331.63389 45597.232 45597.232 -246.35171 -246.35171 Loop time of 171.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.654 hours/ns, 5.829 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.85 | 170.85 | 170.85 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.47201 | 0.47201 | 0.47201 | 0.0 | 0.28 Other | | 0.04652 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70575e+06 ave 3.70575e+06 max 3.70575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705748 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952571320325, Press = -0.903667208277261 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58127.911 -58127.911 -58470.805 -58470.805 331.63389 331.63389 45597.232 45597.232 -246.35171 -246.35171 61000 -58124.289 -58124.289 -58474.153 -58474.153 338.37527 338.37527 45597.746 45597.746 -288.1765 -288.1765 Loop time of 162.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.531 ns/day, 45.229 hours/ns, 6.142 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.04 | 162.04 | 162.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.57253 | 0.57253 | 0.57253 | 0.0 | 0.35 Other | | 0.06646 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70583e+06 ave 3.70583e+06 max 3.70583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705826 Ave neighs/atom = 463.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929406419728, Press = -1.22877178947799 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58124.289 -58124.289 -58474.153 -58474.153 338.37527 338.37527 45597.746 45597.746 -288.1765 -288.1765 62000 -58128.362 -58128.362 -58475.583 -58475.583 335.81891 335.81891 45585.696 45585.696 754.3344 754.3344 Loop time of 160.783 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.662 hours/ns, 6.220 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.03 | 160.03 | 160.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21724 | 0.21724 | 0.21724 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49345 | 0.49345 | 0.49345 | 0.0 | 0.31 Other | | 0.0464 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70569e+06 ave 3.70569e+06 max 3.70569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705690 Ave neighs/atom = 463.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923726171244, Press = -0.153526408607459 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58128.362 -58128.362 -58475.583 -58475.583 335.81891 335.81891 45585.696 45585.696 754.3344 754.3344 63000 -58126.113 -58126.113 -58470.876 -58470.876 333.44181 333.44181 45626.735 45626.735 -2970.0736 -2970.0736 Loop time of 159.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.542 ns/day, 44.280 hours/ns, 6.273 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.76 | 158.76 | 158.76 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39116 | 0.39116 | 0.39116 | 0.0 | 0.25 Other | | 0.08708 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.7062e+06 ave 3.7062e+06 max 3.7062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706202 Ave neighs/atom = 463.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934087281677, Press = -1.5272125200838 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58126.113 -58126.113 -58470.876 -58470.876 333.44181 333.44181 45626.735 45626.735 -2970.0736 -2970.0736 64000 -58133.227 -58133.227 -58473.806 -58473.806 329.39585 329.39585 45553.313 45553.313 3675.1487 3675.1487 Loop time of 164.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.765 hours/ns, 6.070 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.05 | 164.05 | 164.05 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45558 | 0.45558 | 0.45558 | 0.0 | 0.28 Other | | 0.06631 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70499e+06 ave 3.70499e+06 max 3.70499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704990 Ave neighs/atom = 463.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91113943609, Press = -1.26897778727205 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58133.227 -58133.227 -58473.806 -58473.806 329.39585 329.39585 45553.313 45553.313 3675.1487 3675.1487 65000 -58128.706 -58128.706 -58474.089 -58474.089 334.04126 334.04126 45610.979 45610.979 -1775.9895 -1775.9895 Loop time of 162.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.155 hours/ns, 6.152 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.78 | 161.78 | 161.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.53345 | 0.53345 | 0.53345 | 0.0 | 0.33 Other | | 0.05892 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70668e+06 ave 3.70668e+06 max 3.70668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706678 Ave neighs/atom = 463.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922529338437, Press = 0.430254858908052 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58128.706 -58128.706 -58474.089 -58474.089 334.04126 334.04126 45610.979 45610.979 -1775.9895 -1775.9895 66000 -58119.651 -58119.651 -58471.325 -58471.325 340.12682 340.12682 45601.187 45601.187 -388.36258 -388.36258 Loop time of 166.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.328 hours/ns, 5.996 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.03 | 166.03 | 166.03 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46127 | 0.46127 | 0.46127 | 0.0 | 0.28 Other | | 0.08724 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70547e+06 ave 3.70547e+06 max 3.70547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705474 Ave neighs/atom = 463.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948042549205, Press = -1.40726684965542 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58119.651 -58119.651 -58471.325 -58471.325 340.12682 340.12682 45601.187 45601.187 -388.36258 -388.36258 67000 -58125.613 -58125.613 -58470.955 -58470.955 334.00203 334.00203 45587.955 45587.955 698.13569 698.13569 Loop time of 152.937 on 1 procs for 1000 steps with 8000 atoms Performance: 0.565 ns/day, 42.483 hours/ns, 6.539 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.19 | 152.19 | 152.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.51751 | 0.51751 | 0.51751 | 0.0 | 0.34 Other | | 0.08662 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70558e+06 ave 3.70558e+06 max 3.70558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705578 Ave neighs/atom = 463.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958552064864, Press = -0.56656064876167 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58125.613 -58125.613 -58470.955 -58470.955 334.00203 334.00203 45587.955 45587.955 698.13569 698.13569 68000 -58122.272 -58122.272 -58469.166 -58469.166 335.5038 335.5038 45609.706 45609.706 -1273.318 -1273.318 Loop time of 187.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.961 hours/ns, 5.346 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.16 | 186.16 | 186.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22137 | 0.22137 | 0.22137 | 0.0 | 0.12 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.60238 | 0.60238 | 0.60238 | 0.0 | 0.32 Other | | 0.07444 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70565e+06 ave 3.70565e+06 max 3.70565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705648 Ave neighs/atom = 463.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993366882438, Press = -0.952831305561405 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58122.272 -58122.272 -58469.166 -58469.166 335.5038 335.5038 45609.706 45609.706 -1273.318 -1273.318 69000 -58122.591 -58122.591 -58471.621 -58471.621 337.56892 337.56892 45583.931 45583.931 1131.1465 1131.1465 Loop time of 184.781 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.328 hours/ns, 5.412 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.9 | 183.9 | 183.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60431 | 0.60431 | 0.60431 | 0.0 | 0.33 Other | | 0.09135 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70516e+06 ave 3.70516e+06 max 3.70516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705162 Ave neighs/atom = 463.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991739454893, Press = -1.25124212727388 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58122.591 -58122.591 -58471.621 -58471.621 337.56892 337.56892 45583.931 45583.931 1131.1465 1131.1465 70000 -58129.984 -58129.984 -58475.013 -58475.013 333.69897 333.69897 45592.903 45592.903 20.934941 20.934941 Loop time of 163.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.360 hours/ns, 6.124 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.54 | 162.54 | 162.54 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4491 | 0.4491 | 0.4491 | 0.0 | 0.28 Other | | 0.1454 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70593e+06 ave 3.70593e+06 max 3.70593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705932 Ave neighs/atom = 463.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993489553328, Press = 0.241387774128441 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58129.984 -58129.984 -58475.013 -58475.013 333.69897 333.69897 45592.903 45592.903 20.934941 20.934941 71000 -58127.839 -58127.839 -58471.445 -58471.445 332.3229 332.3229 45618.016 45618.016 -2167.7491 -2167.7491 Loop time of 149.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.605 hours/ns, 6.677 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46388 | 0.46388 | 0.46388 | 0.0 | 0.31 Other | | 0.06671 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70582e+06 ave 3.70582e+06 max 3.70582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705816 Ave neighs/atom = 463.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015092713072, Press = -1.68832899183452 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58127.839 -58127.839 -58471.445 -58471.445 332.3229 332.3229 45618.016 45618.016 -2167.7491 -2167.7491 72000 -58118.929 -58118.929 -58467.509 -58467.509 337.134 337.134 45566.761 45566.761 2921.9986 2921.9986 Loop time of 164.492 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.692 hours/ns, 6.079 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.74 | 163.74 | 163.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.44681 | 0.44681 | 0.44681 | 0.0 | 0.27 Other | | 0.1054 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70532e+06 ave 3.70532e+06 max 3.70532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705316 Ave neighs/atom = 463.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029909390053, Press = -0.797552863274464 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58118.929 -58118.929 -58467.509 -58467.509 337.134 337.134 45566.761 45566.761 2921.9986 2921.9986 73000 -58127.516 -58127.516 -58467.093 -58467.093 328.42581 328.42581 45613.558 45613.558 -1795.1501 -1795.1501 Loop time of 196.481 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.578 hours/ns, 5.090 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.54 | 195.54 | 195.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15544 | 0.15544 | 0.15544 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70175 | 0.70175 | 0.70175 | 0.0 | 0.36 Other | | 0.08269 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.70607e+06 ave 3.70607e+06 max 3.70607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706070 Ave neighs/atom = 463.259 Neighbor list builds = 0 Dangerous builds = 0 45595.4061125225 LAMMPS calculation completed