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 = 3.14339 3.14339 3.14339 Created orthogonal box = (0 0 0) to (31.4339 31.4339 31.4339) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000311852 secs Initial system volume: 31059.5253060039 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17713.909 -17713.909 -17799.992 -17799.992 333.15 333.15 31059.525 31059.525 2960.3365 2960.3365 1000 -17646.295 -17646.295 -17728.213 -17728.213 317.02835 317.02835 31345.386 31345.386 -278.71665 -278.71665 Loop time of 19.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.107 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.887 | 18.887 | 18.887 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087853 | 0.087853 | 0.087853 | 0.0 | 0.46 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2035 | 0.2035 | 0.2035 | 0.0 | 1.06 Other | | 0.01264 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17646.295 -17646.295 -17728.213 -17728.213 317.02835 317.02835 31345.386 31345.386 -278.71665 -278.71665 2000 -17636.599 -17636.599 -17728.679 -17728.679 356.35935 356.35935 31328.611 31328.611 1761.0002 1761.0002 Loop time of 19.026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.560 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26958 | 0.26958 | 0.26958 | 0.0 | 1.42 Other | | 0.05283 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17636.599 -17636.599 -17728.679 -17728.679 356.35935 356.35935 31328.611 31328.611 1761.0002 1761.0002 3000 -17642.113 -17642.113 -17728.977 -17728.977 336.17448 336.17448 31333.779 31333.779 756.79095 756.79095 Loop time of 18.8298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.107 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097657 | 0.097657 | 0.097657 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20983 | 0.20983 | 0.20983 | 0.0 | 1.11 Other | | 0.03248 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17642.113 -17642.113 -17728.977 -17728.977 336.17448 336.17448 31333.779 31333.779 756.79095 756.79095 4000 -17642.235 -17642.235 -17728.944 -17728.944 335.5732 335.5732 31340.402 31340.402 448.26784 448.26784 Loop time of 21.4743 on 1 procs for 1000 steps with 2000 atoms Performance: 4.023 ns/day, 5.965 hours/ns, 46.567 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.085 | 21.085 | 21.085 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047706 | 0.047706 | 0.047706 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32952 | 0.32952 | 0.32952 | 0.0 | 1.53 Other | | 0.01236 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17642.235 -17642.235 -17728.944 -17728.944 335.5732 335.5732 31340.402 31340.402 448.26784 448.26784 5000 -17638.99 -17638.99 -17727.86 -17727.86 343.93716 343.93716 31374.368 31374.368 -4345.6095 -4345.6095 Loop time of 20.9842 on 1 procs for 1000 steps with 2000 atoms Performance: 4.117 ns/day, 5.829 hours/ns, 47.655 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.654 | 20.654 | 20.654 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027726 | 0.027726 | 0.027726 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26958 | 0.26958 | 0.26958 | 0.0 | 1.28 Other | | 0.03254 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 339.417880289812, Press = -240.685366502385 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17638.99 -17638.99 -17727.86 -17727.86 343.93716 343.93716 31374.368 31374.368 -4345.6095 -4345.6095 6000 -17643.374 -17643.374 -17729.145 -17729.145 331.94184 331.94184 31343.804 31343.804 -1059.3468 -1059.3468 Loop time of 22.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.180 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 | 21.719 | 21.719 | 21.719 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047973 | 0.047973 | 0.047973 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31402 | 0.31402 | 0.31402 | 0.0 | 1.42 Other | | 0.05256 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586162064386, Press = -0.798385621256852 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17643.374 -17643.374 -17729.145 -17729.145 331.94184 331.94184 31343.804 31343.804 -1059.3468 -1059.3468 7000 -17639.069 -17639.069 -17727.416 -17727.416 341.91317 341.91317 31358.974 31358.974 -1992.2222 -1992.2222 Loop time of 20.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.741 hours/ns, 48.382 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 | 20.297 | 20.297 | 20.297 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23252 | 0.23252 | 0.23252 | 0.0 | 1.12 Other | | 0.03231 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595831027573, Press = -51.4548938767628 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17639.069 -17639.069 -17727.416 -17727.416 341.91317 341.91317 31358.974 31358.974 -1992.2222 -1992.2222 8000 -17640.209 -17640.209 -17727.461 -17727.461 337.67643 337.67643 31348.487 31348.487 -1385.0671 -1385.0671 Loop time of 20.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.815 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 | 20.153 | 20.153 | 20.153 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047536 | 0.047536 | 0.047536 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23267 | 0.23267 | 0.23267 | 0.0 | 1.14 Other | | 0.05245 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.857996497638, Press = -8.41447335400385 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17640.209 -17640.209 -17727.461 -17727.461 337.67643 337.67643 31348.487 31348.487 -1385.0671 -1385.0671 9000 -17641.847 -17641.847 -17728.471 -17728.471 335.24365 335.24365 31323.756 31323.756 2191.1717 2191.1717 Loop time of 19.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.509 hours/ns, 50.420 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 | 19.481 | 19.481 | 19.481 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067489 | 0.067489 | 0.067489 | 0.0 | 0.34 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.21291 | 0.21291 | 0.21291 | 0.0 | 1.07 Other | | 0.07254 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.876495436543, Press = 0.892433676188505 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17641.847 -17641.847 -17728.471 -17728.471 335.24365 335.24365 31323.756 31323.756 2191.1717 2191.1717 10000 -17643.229 -17643.229 -17729.005 -17729.005 331.96339 331.96339 31317.242 31317.242 2006.0486 2006.0486 Loop time of 18.7779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.254 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097553 | 0.097553 | 0.097553 | 0.0 | 0.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25367 | 0.25367 | 0.25367 | 0.0 | 1.35 Other | | 0.01242 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939116153241, Press = -20.0471542226957 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17643.229 -17643.229 -17729.005 -17729.005 331.96339 331.96339 31317.242 31317.242 2006.0486 2006.0486 11000 -17639.512 -17639.512 -17726.49 -17726.49 336.61432 336.61432 31334.068 31334.068 2408.214 2408.214 Loop time of 18.5052 on 1 procs for 1000 steps with 2000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.039 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047344 | 0.047344 | 0.047344 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21271 | 0.21271 | 0.21271 | 0.0 | 1.15 Other | | 0.05227 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814779627989, Press = -17.3347548312747 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17639.512 -17639.512 -17726.49 -17726.49 336.61432 336.61432 31334.068 31334.068 2408.214 2408.214 12000 -17644.1 -17644.1 -17728.85 -17728.85 327.99008 327.99008 31298.977 31298.977 4787.0051 4787.0051 Loop time of 18.816 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.146 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 | 18.464 | 18.464 | 18.464 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026823 | 0.026823 | 0.026823 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29242 | 0.29242 | 0.29242 | 0.0 | 1.55 Other | | 0.03221 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792467542073, Press = -9.58916089064914 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17644.1 -17644.1 -17728.85 -17728.85 327.99008 327.99008 31298.977 31298.977 4787.0051 4787.0051 13000 -17639.98 -17639.98 -17727.204 -17727.204 337.56606 337.56606 31320.343 31320.343 2714.7652 2714.7652 Loop time of 17.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.342 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.478 | 17.478 | 17.478 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067105 | 0.067105 | 0.067105 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 1.08 Other | | 0.01212 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809568648917, Press = -8.5505921347872 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17639.98 -17639.98 -17727.204 -17727.204 337.56606 337.56606 31320.343 31320.343 2714.7652 2714.7652 14000 -17640.479 -17640.479 -17726.622 -17726.622 333.38244 333.38244 31316.718 31316.718 4131.8624 4131.8624 Loop time of 17.9639 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.667 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047241 | 0.047241 | 0.047241 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.73 Other | | 0.0122 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919181261198, Press = -2.50233700815037 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17640.479 -17640.479 -17726.622 -17726.622 333.38244 333.38244 31316.718 31316.718 4131.8624 4131.8624 15000 -17643.078 -17643.078 -17727.164 -17727.164 325.42218 325.42218 31296.164 31296.164 5601.5125 5601.5125 Loop time of 18.3374 on 1 procs for 1000 steps with 2000 atoms Performance: 4.712 ns/day, 5.094 hours/ns, 54.533 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.971 | 17.971 | 17.971 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087254 | 0.087254 | 0.087254 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22711 | 0.22711 | 0.22711 | 0.0 | 1.24 Other | | 0.05218 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991365684388, Press = 2.02287097227545 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17643.078 -17643.078 -17727.164 -17727.164 325.42218 325.42218 31296.164 31296.164 5601.5125 5601.5125 16000 -17640.11 -17640.11 -17725.693 -17725.693 331.21199 331.21199 31354.778 31354.778 -955.42677 -955.42677 Loop time of 18.2762 on 1 procs for 1000 steps with 2000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.716 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.924 | 17.924 | 17.924 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23233 | 0.23233 | 0.23233 | 0.0 | 1.27 Other | | 0.01241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252138472379, Press = 1.29616772867586 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17640.11 -17640.11 -17725.693 -17725.693 331.21199 331.21199 31354.778 31354.778 -955.42677 -955.42677 17000 -17639.642 -17639.642 -17725.344 -17725.344 331.67731 331.67731 31341.351 31341.351 1599.7747 1599.7747 Loop time of 18.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.691 ns/day, 5.117 hours/ns, 54.289 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087339 | 0.087339 | 0.087339 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.83 Other | | 0.01246 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33241700771, Press = -2.82735031094763 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17639.642 -17639.642 -17725.344 -17725.344 331.67731 331.67731 31341.351 31341.351 1599.7747 1599.7747 18000 -17640.78 -17640.78 -17726.674 -17726.674 332.42034 332.42034 31356.313 31356.313 -1556.9041 -1556.9041 Loop time of 16.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 5.173 ns/day, 4.640 hours/ns, 59.872 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 | 16.337 | 16.337 | 16.337 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18512 | 0.18512 | 0.18512 | 0.0 | 1.11 Other | | 0.0323 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.557883912424, Press = -2.05496030349988 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17640.78 -17640.78 -17726.674 -17726.674 332.42034 332.42034 31356.313 31356.313 -1556.9041 -1556.9041 19000 -17638.987 -17638.987 -17726.674 -17726.674 339.35979 339.35979 31330.666 31330.666 1726.0551 1726.0551 Loop time of 17.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 5.049 ns/day, 4.754 hours/ns, 58.434 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.961 | 16.961 | 16.961 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.66 Other | | 0.01213 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60682904455, Press = -2.4857705461317 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17638.987 -17638.987 -17726.674 -17726.674 339.35979 339.35979 31330.666 31330.666 1726.0551 1726.0551 20000 -17642.468 -17642.468 -17728.541 -17728.541 333.11303 333.11303 31310.949 31310.949 3843.3082 3843.3082 Loop time of 16.6615 on 1 procs for 1000 steps with 2000 atoms Performance: 5.186 ns/day, 4.628 hours/ns, 60.019 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 0.16 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2249 | 0.2249 | 0.2249 | 0.0 | 1.35 Other | | 0.03212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.811691871606, Press = -2.56041143630794 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17642.468 -17642.468 -17728.541 -17728.541 333.11303 333.11303 31310.949 31310.949 3843.3082 3843.3082 21000 -17641.107 -17641.107 -17726.635 -17726.635 331.00335 331.00335 31336.337 31336.337 1200.6973 1200.6973 Loop time of 16.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.230 ns/day, 4.589 hours/ns, 60.537 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 | 16.33 | 16.33 | 16.33 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06418 | 0.06418 | 0.06418 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.68 Other | | 0.01227 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762420583018, Press = -0.380133775341844 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17641.107 -17641.107 -17726.635 -17726.635 331.00335 331.00335 31336.337 31336.337 1200.6973 1200.6973 22000 -17637.574 -17637.574 -17725.824 -17725.824 341.53637 341.53637 31337.132 31337.132 897.7369 897.7369 Loop time of 16.4943 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.627 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.223 | 16.223 | 16.223 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066936 | 0.066936 | 0.066936 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1727 | 0.1727 | 0.1727 | 0.0 | 1.05 Other | | 0.03202 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.67796717847, Press = -1.51051865546045 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17637.574 -17637.574 -17725.824 -17725.824 341.53637 341.53637 31337.132 31337.132 897.7369 897.7369 23000 -17641.578 -17641.578 -17728.879 -17728.879 337.86571 337.86571 31347.572 31347.572 -1478.8631 -1478.8631 Loop time of 16.7441 on 1 procs for 1000 steps with 2000 atoms Performance: 5.160 ns/day, 4.651 hours/ns, 59.723 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.392 | 16.392 | 16.392 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087005 | 0.087005 | 0.087005 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23292 | 0.23292 | 0.23292 | 0.0 | 1.39 Other | | 0.03216 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.775574070965, Press = 2.13030615899431 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17641.578 -17641.578 -17728.879 -17728.879 337.86571 337.86571 31347.572 31347.572 -1478.8631 -1478.8631 24000 -17645.098 -17645.098 -17726.986 -17726.986 316.91635 316.91635 31332.045 31332.045 811.73966 811.73966 Loop time of 16.965 on 1 procs for 1000 steps with 2000 atoms Performance: 5.093 ns/day, 4.712 hours/ns, 58.945 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 | 16.556 | 16.556 | 16.556 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067838 | 0.067838 | 0.067838 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 1.59 Other | | 0.07237 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.517156063091, Press = -0.690119687793231 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17668.994 -17668.994 -17740.533 -17740.533 276.86346 276.86346 31277.535 31277.535 1883.3545 1883.3545 25000 -17669.535 -17669.535 -17740.831 -17740.831 275.92194 275.92194 31282.458 31282.458 1440.3093 1440.3093 Loop time of 16.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 5.209 ns/day, 4.608 hours/ns, 60.285 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.327 | 16.327 | 16.327 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067179 | 0.067179 | 0.067179 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 1.10 Other | | 0.01199 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.411633901318, Press = -2.85650299388672 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17669.535 -17669.535 -17740.831 -17740.831 275.92194 275.92194 31282.458 31282.458 1440.3093 1440.3093 26000 -17670.913 -17670.913 -17741.009 -17741.009 271.27781 271.27781 31288.91 31288.91 256.58598 256.58598 Loop time of 16.5982 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.248 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.317 | 16.317 | 16.317 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 1.40 Other | | 0.01212 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.395368492646, Press = -0.16457102010619 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17670.913 -17670.913 -17741.009 -17741.009 271.27781 271.27781 31288.91 31288.91 256.58598 256.58598 27000 -17668.157.1476 27000 -17640.673 -17640.673 -17729.06 -17729.06 342.06796 342.06796 31344.126 31344.126 -1730.022 -1730.022 Loop time of 17.2169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.018 ns/day, 4.782 hours/ns, 58.082 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04687 | 0.04687 | 0.04687 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.94 Other | | 0.05213 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476366821879, Press = -0.998359603369996 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17640.673 -17640.673 -17729.06 -17729.06 342.06796 342.06796 31344.126 31344.126 -1730.022 -1730.022 28000 -17637.847 -17637.847 -17724.849 -17724.849 336.70661 336.70661 31323.596 31323.596 2785.1974 2785.1974 Loop time of 19.2275 on 1 procs for 1000 steps with 2000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.009 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2104 | 0.2104 | 0.2104 | 0.0 | 1.09 Other | | 0.03204 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392899840161, Press = -1.59288139390268 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17637.847 -17637.847 -17724.849 -17724.849 336.70661 336.70661 31323.596 31323.596 2785.1974 2785.1974 29000 -17643.283 -17643.283 -17727.661 -17727.661 326.54893 326.54893 31334.733 31334.733 595.45046 595.45046 Loop time of 18.0002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.555 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.739 | 17.739 | 17.739 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046586 | 0.046586 | 0.046586 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20201 | 0.20201 | 0.20201 | 0.0 | 1.12 Other | | 0.01212 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496734936305, Press = -1.31626899231607 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17643.283 -17643.283 -17727.661 -17727.661 326.54893 326.54893 31334.733 31334.733 595.45046 595.45046 30000 -17641.052 -17641.052 -17727.548 -17727.548 334.74979 334.74979 31380.981 31380.981 -5167.4336 -5167.4336 Loop time of 17.2509 on 1 procs for 1000 steps with 2000 atoms Performance: 5.008 ns/day, 4.792 hours/ns, 57.968 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.908 | 16.908 | 16.908 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066812 | 0.066812 | 0.066812 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 1.41 Other | | 0.03228 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490177810847, Press = -2.978497897629 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17641.052 -17641.052 -17727.548 -17727.548 334.74979 334.74979 31380.981 31380.981 -5167.4336 -5167.4336 31000 -17639.985 -17639.985 -17728.083 -17728.083 340.94955 340.94955 31360.897 31360.897 -2723.5321 -2723.5321 Loop time of 17.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 5.064 ns/day, 4.739 hours/ns, 58.614 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 | 16.792 | 16.792 | 16.792 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066599 | 0.066599 | 0.066599 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.1707 | 0.1707 | 0.1707 | 0.0 | 1.00 Other | | 0.03203 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550700961339, Press = -0.51369713952402 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17639.985 -17639.985 -17728.083 -17728.083 340.94955 340.94955 31360.897 31360.897 -2723.5321 -2723.5321 32000 -17643.152 -17643.152 -17729.081 -17729.081 332.55127 332.55127 31335.884 31335.884 232.1758 232.1758 Loop time of 15.8174 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.222 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.42 | 15.42 | 15.42 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07539 | 0.07539 | 0.07539 | 0.0 | 0.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31019 | 0.31019 | 0.31019 | 0.0 | 1.96 Other | | 0.0118 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568746669122, Press = -0.306445000755274 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17643.152 -17643.152 -17729.081 -17729.081 332.55127 332.55127 31335.884 31335.884 232.1758 232.1758 33000 -17640.684 -17640.684 -17726.23 -17726.23 331.06966 331.06966 31313.652 31313.652 4663.3317 4663.3317 Loop time of 17.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 5.036 ns/day, 4.766 hours/ns, 58.289 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.865 | 16.865 | 16.865 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066647 | 0.066647 | 0.066647 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2119 | 0.2119 | 0.2119 | 0.0 | 1.24 Other | | 0.01186 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.647561570324, Press = -0.909524962764648 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17640.684 -17640.684 -17726.23 -17726.23 331.06966 331.06966 31313.652 31313.652 4663.3317 4663.3317 34000 -17638.154 -17638.154 -17726.074 -17726.074 340.25685 340.25685 31361.635 31361.635 -1868.1536 -1868.1536 Loop time of 17.4241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.959 ns/day, 4.840 hours/ns, 57.392 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.102 | 17.102 | 17.102 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066993 | 0.066993 | 0.066993 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24284 | 0.24284 | 0.24284 | 0.0 | 1.39 Other | | 0.01204 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692908433836, Press = -1.03124935691852 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17638.154 -17638.154 -17726.074 -17726.074 340.25685 340.25685 31361.635 31361.635 -1868.1536 -1868.1536 35000 -17640.07 -17640.07 -17727.671 -17727.671 339.02495 339.02495 31356.056 31356.056 -2251.1123 -2251.1123 Loop time of 16.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 5.155 ns/day, 4.655 hours/ns, 59.668 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.429 | 16.429 | 16.429 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066556 | 0.066556 | 0.066556 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23139 | 0.23139 | 0.23139 | 0.0 | 1.38 Other | | 0.03213 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.612319411882, Press = -0.627537719723994 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17640.07 -17640.07 -17727.671 -17727.671 339.02495 339.02495 31356.056 31356.056 -2251.1123 -2251.1123 36000 -17641.656 -17641.656 -17727.051 -17727.051 330.48797 330.48797 31355.418 31355.418 -2355.2347 -2355.2347 Loop time of 17.3295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.986 ns/day, 4.814 hours/ns, 57.705 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.938 | 16.938 | 16.938 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067523 | 0.067523 | 0.067523 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24234 | 0.24234 | 0.24234 | 0.0 | 1.40 Other | | 0.08209 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.619942274448, Press = -0.386001291019752 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17641.656 -17641.656 -17727.051 -17727.051 330.48797 330.48797 31355.418 31355.418 -2355.2347 -2355.2347 37000 -17638.329 -17638.329 -17725.381 -17725.381 336.89859 336.89859 31357.707 31357.707 -1114.3461 -1114.3461 Loop time of 16.4009 on 1 procs for 1000 steps with 2000 atoms Performance: 5.268 ns/day, 4.556 hours/ns, 60.972 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06661 | 0.06661 | 0.06661 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19041 | 0.19041 | 0.19041 | 0.0 | 1.16 Other | | 0.03186 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.710214659921, Press = -1.1536397903132 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17638.329 -17638.329 -17725.381 -17725.381 336.89859 336.89859 31357.707 31357.707 -1114.3461 -1114.3461 38000 -17639.713 -17639.713 -17728.149 -17728.149 342.25732 342.25732 31313.164 31313.164 2684.8426 2684.8426 Loop time of 16.3793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.053 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 | 16.188 | 16.188 | 16.188 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047054 | 0.047054 | 0.047054 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.80 Other | | 0.01206 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.709045966664, Press = 1.48621456813062 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17639.713 -17639.713 -17728.149 -17728.149 342.25732 342.25732 31313.164 31313.164 2684.8426 2684.8426 39000 -17639.892 -17639.892 -17726.046 -17726.046 333.42306 333.42306 31325.07 31325.07 1725.4209 1725.4209 Loop time of 15.8561 on 1 procs for 1000 steps with 2000 atoms Performance: 5.449 ns/day, 4.404 hours/ns, 63.067 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.627 | 15.627 | 15.627 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026956 | 0.026956 | 0.026956 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19085 | 0.19085 | 0.19085 | 0.0 | 1.20 Other | | 0.01172 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.726690310379, Press = 0.205081085232681 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17639.892 -17639.892 -17726.046 -17726.046 333.42306 333.42306 31325.07 31325.07 1725.4209 1725.4209 40000 -17639.322 -17639.322 -17724.726 -17724.726 330.51967 330.51967 31304.715 31304.715 5951.6467 5951.6467 Loop time of 15.5138 on 1 procs for 1000 steps with 2000 atoms Performance: 5.569 ns/day, 4.309 hours/ns, 64.459 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.164 | 15.164 | 15.164 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086885 | 0.086885 | 0.086885 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21112 | 0.21112 | 0.21112 | 0.0 | 1.36 Other | | 0.05212 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.662910070298, Press = -0.391667208690408 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17639.322 -17639.322 -17724.726 -17724.726 330.51967 330.51967 31304.715 31304.715 5951.6467 5951.6467 41000 -17641.491 -17641.491 -17729.376 -17729.376 340.12605 340.12605 31309.472 31309.472 2431.8297 2431.8297 Loop time of 15.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 5.465 ns/day, 4.391 hours/ns, 63.254 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.52 | 15.52 | 15.52 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066518 | 0.066518 | 0.066518 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19108 | 0.19108 | 0.19108 | 0.0 | 1.21 Other | | 0.03186 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min H0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.309006344155, Press = 0.877659783038052 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17679.282 -17679.282 -17743.291 -17743.291 247.71961 247.71961 31295.252 31295.252 -1809.4714 -1809.4714 42000 -17676.702 -17676.702 -17743.304 -17743.304 257.75728 257.75728 31313.282 31313.282 -3637.6033 -3637.6033 Loop time of 15.3935 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.962 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.242 | 15.242 | 15.242 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026713 | 0.026713 | 0.026713 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.73 Other | | 0.01201 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.2714637765, Press = 1.98703255239246 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17676.702 -17676.702 -17743.304 -17743.304 257.75728 257.75728 31313.282 31313.282 -3637.6033 -3637.6033 43000 -17678.007 -17678.007 -17744.039 -17744.039 255.54931 255.54931 31271.879 31271.879 1157.7047 1157.7047 Loop time of 14.3968 on 1 procs for 1000 steps with 2000 atoms Performance: 6.001 ns/day, 3.999 hours/ns, 69.460 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.147 | 14.147 | 14.147 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047174 | 0.047174 | 0.047174 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1911 | 0.1911 | 0.1911 | 0.0 | 1.33 Other | | 0.01188 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.241101623182, Press = 2.26943891516304 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17678.007 -17678.007 -17744.039 -17744.039 255.54931 255.54931 31271.879 31271.879 1157.7047 1157.7047 44000 -17678.294 -17678.294 -17744.17728.493 331.18916 331.18916 31308.643 31308.643 4280.6277 4280.6277 44000 -17640.564 -17640.564 -17728.225 -17728.225 339.25979 339.25979 31333.833 31333.833 220.92876 220.92876 Loop time of 14.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 6.049 ns/day, 3.967 hours/ns, 70.016 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056812 | 0.056812 | 0.056812 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24243 | 0.24243 | 0.24243 | 0.0 | 1.70 Other | | 0.03202 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508172420143, Press = -1.33974533811331 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17640.564 -17640.564 -17728.225 -17728.225 339.25979 339.25979 31333.833 31333.833 220.92876 220.92876 45000 -17638.127 -17638.127 -17725.592 -17725.592 338.49934 338.49934 31330.75 31330.75 2174.9222 2174.9222 Loop time of 14.5686 on 1 procs for 1000 steps with 2000 atoms Performance: 5.931 ns/day, 4.047 hours/ns, 68.641 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.298 | 14.298 | 14.298 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086544 | 0.086544 | 0.086544 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 1.05 Other | | 0.03209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502489750706, Press = -2.77664137304819 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17638.127 -17638.127 -17725.592 -17725.592 338.49934 338.49934 31330.75 31330.75 2174.9222 2174.9222 46000 -17642.181 -17642.181 -17727.28 -17727.28 329.33886 329.33886 31358.572 31358.572 -2912.9643 -2912.9643 Loop time of 14.6987 on 1 procs for 1000 steps with 2000 atoms Performance: 5.878 ns/day, 4.083 hours/ns, 68.033 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066685 | 0.066685 | 0.066685 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23195 | 0.23195 | 0.23195 | 0.0 | 1.58 Other | | 0.03218 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465618467316, Press = -1.87685925617799 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17642.181 -17642.181 -17727.28 -17727.28 329.33886 329.33886 31358.572 31358.572 -2912.9643 -2912.9643 47000 -17644.515 -17644.515 -17729.413 -17729.413 328.56462 328.56462 31345.571 31345.571 -246.09703 -246.09703 Loop time of 14.6266 on 1 procs for 1000 steps with 2000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.368 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.314 | 14.314 | 14.314 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026899 | 0.026899 | 0.026899 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25327 | 0.25327 | 0.25327 | 0.0 | 1.73 Other | | 0.03225 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465924706753, Press = -0.360780602396933 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17644.515 -17644.515 -17729.413 -17729.413 328.56462 328.56462 31345.571 31345.571 -246.09703 -246.09703 48000 -17638.749 -17638.749 -17727.246 -17727.246 342.49287 342.49287 31373.042 31373.042 -4863.1787 -4863.1787 Loop time of 14.6438 on 1 procs for 1000 steps with 2000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.288 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.342 | 14.342 | 14.342 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047131 | 0.047131 | 0.047131 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20228 | 0.20228 | 0.20228 | 0.0 | 1.38 Other | | 0.05228 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427887139139, Press = -0.794401780951829 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17638.749 -17638.749 -17727.246 -17727.246 342.49287 342.49287 31373.042 31373.042 -4863.1787 -4863.1787 49000 -17640.891 -17640.891 -17725.925 -17725.925 329.08828 329.08828 31348.564 31348.564 137.76568 137.76568 Loop time of 14.161 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.934 hours/ns, 70.617 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.892 | 13.892 | 13.892 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0264 | 0.0264 | 0.0264 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23108 | 0.23108 | 0.23108 | 0.0 | 1.63 Other | | 0.0117 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438378994174, Press = -1.6359994156107 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17640.891 -17640.891 -17725.925 -17725.925 329.08828 329.08828 31348.564 31348.564 137.76568 137.76568 50000 -17638.042 -17638.042 -17726.368 -17726.368 341.83011 341.83011 31336.071 31336.071 715.79323 715.79323 Loop time of 14.4472 on 1 procs for 1000 steps with 2000 atoms Performance: 5.980 ns/day, 4.013 hours/ns, 69.217 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.177 | 14.177 | 14.177 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2121 | 0.2121 | 0.2121 | 0.0 | 1.47 Other | | 0.032 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529519410138, Press = -1.58109670211163 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17638.042 -17638.042 -17726.368 -17726.368 341.83011 341.83011 31336.071 31336.071 715.79323 715.79323 51000 -17641.43 -17641.43 -17725.926 -17725.926 327.00751 327.00751 31328.109 31328.109 2070.5078 2070.5078 Loop time of 15.0011 on 1 procs for 1000 steps with 2000 atoms Performance: 5.760 ns/day, 4.167 hours/ns, 66.662 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.769 | 14.769 | 14.769 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067005 | 0.067005 | 0.067005 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 1.02 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551023503053, Press = -0.414850032774701 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17641.43 -17641.43 -17725.926 -17725.926 327.00751 327.00751 31328.109 31328.109 2070.5078 2070.5078 52000 -17638.774 -17638.774 -17726.765 -17726.765 340.53143 340.53143 31343.817 31343.817 -806.02877 -806.02877 Loop time of 14.0108 on 1 procs for 1000 steps with 2000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.373 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19305 | 0.19305 | 0.19305 | 0.0 | 1.38 Other | | 0.01211 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602371646428, Press = -0.522302310382545 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17638.774 -17638.774 -17726.765 -17726.765 340.53143 340.53143 31343.817 31343.817 -806.02877 -806.02877 53000 -17640.224 -17640.224 -17724.738 -17724.738 327.07778 327.07778 31344.968 31344.968 622.90538 622.90538 Loop time of 13.6233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.342 ns/day, 3.784 hours/ns, 73.403 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1921 | 0.1921 | 0.1921 | 0.0 | 1.41 Other | | 0.04206 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575907129305, Press = -1.17893146908784 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17640.224 -17640.224 -17724.738 -17724.738 327.07778 327.07778 31344.968 31344.968 622.90538 622.90538 54000 -17642.139 -17642.139 -17728.632 -17728.632 334.73999 334.73999 31367.498 31367.498 -4235.2328 -4235.2328 Loop time of 14.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.686 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046793 | 0.046793 | 0.046793 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19283 | 0.19283 | 0.19283 | 0.0 | 1.36 Other | | 0.01198 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582498675379, Press = -0.839004406106213 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17642.139 -17642.139 -17728.632 -17728.632 334.73999 334.73999 31367.498 31367.498 -4235.2328 -4235.2328 55000 -17638.572 -17638.572 -17725.361 -17725.361 335.88125 335.88125 31341.898 31341.898 190.72972 190.72972 Loop time of 14.4164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.366 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.049 | 14.049 | 14.049 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063365 | 0.063365 | 0.063365 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26233 | 0.26233 | 0.26233 | 0.0 | 1.82 Other | | 0.04213 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.634461075458, Press = -2.53892956119239 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17638.572 -17638.572 -17725.361 -17725.361 335.88125 335.88125 31341.898 31341.898 190.72972 190.72972 56000 -17639.18 -17639.18 -17725.473 -17725.473 333.96231 333.96231 31332.497 31332.497 1773.3693 1773.3693 Loop time of 11.7096 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.253 hours/ns, 85.400 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061126 | 0.061126 | 0.061126 | 0.0 | 0.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 1.44 Other | | 0.01202 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.623597807839, Press = -1.16317390309886 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17639.18 -17639.18 -17725.473 -17725.473 333.96231 333.96231 31332.497 31332.497 1773.3693 1773.3693 57000 -17640.872 -17640.872 -17728.131 -17728.131 337.70088 337.70088 31336.891 31336.891 -516.92176 -516.92176 Loop time of 14.0861 on 1 procs for 1000 steps with 2000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.992 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.822 | 13.822 | 13.822 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046818 | 0.046818 | 0.046818 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20534 | 0.20534 | 0.20534 | 0.0 | 1.46 Other | | 0.01209 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.691910197127, Press = -1.47367602272247 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17640.872 -17640.872 -17728.131 -17728.131 337.70088 337.70088 31336.891 31336.891 -516.92176 -516.92176 58000 -17640.503 -17640.503 -17724.723 -17724.723 325.94032 325.94032 31353.685 31353.685 -1570.649 -1570.649 Loop time of 15.4073 on 1 procs for 1000 steps with 2000 atoms Performance: 5.608 ns/day, 4.280 hours/ns, 64.904 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.177 | 15.177 | 15.177 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04663 | 0.04663 | 0.04663 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17174 | 0.17174 | 0.17174 | 0.0 | 1.11 Other |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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106047549869, Press = 0.692432450973685 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17679.779 -17679.779 -17744.355 -17744.355 249.91547 249.91547 31277.248 31277.248 -225.39867 -225.39867 59000 -17677.821 -17677.821 -17745.023 -17745.023 260.08219 260.08219 31279.134 31279.134 -406.33042 -406.33042 Loop time of 15.3118 on 1 procs for 1000 steps with 2000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.309 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.092 | 15.092 | 15.092 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 0.17 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.18111 | 0.18111 | 0.18111 | 0.0 | 1.18 Other | | 0.01197 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129153755114, Press = 1.54632327884799 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17677.821 -17677.821 -17745.023 -17745.023 260.08219 260.08219 31279.134 31279.134 -406.33042 -406.33042 60000 -17678.213 -17678.213 -17743.345 -17743.345 252.06859 252.06859 31279.04 31279.04 699.55037 699.55037 Loop time of 16.4422 on 1 procs for 1000 steps with 2000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.819 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 | 16.062 | 16.062 | 16.062 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086551 | 0.086551 | 0.086551 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2417 | 0.2417 | 0.2417 | 0.0 | 1.47 Other | | 0.05195 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109470309563, Press = 0.924232796631345 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17678.213 -17678.213 -17743.345 -17743.345 252.06859 252.06859 31279.04 31279.04 699.55037 699.55037 _metal Volume v_V_metal Press v_P_metal 60000 -17639.865 -17639.865 -17725.017 -17725.017 329.54732 329.54732 31347.292 31347.292 434.51179 434.51179 61000 -17640.93 -17640.93 -17727.7 -17727.7 335.80924 335.80924 31313.86 31313.86 3659.5966 3659.5966 Loop time of 18.7861 on 1 procs for 1000 steps with 2000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.231 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.397 | 18.397 | 18.397 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 0.14 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29025 | 0.29025 | 0.29025 | 0.0 | 1.55 Other | | 0.07208 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.723327769375, Press = -0.471644473436818 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17640.93 -17640.93 -17727.7 -17727.7 335.80924 335.80924 31313.86 31313.86 3659.5966 3659.5966 62000 -17641.326 -17641.326 -17729.567 -17729.567 341.50488 341.50488 31348.771 31348.771 -1500.0254 -1500.0254 Loop time of 19.1576 on 1 procs for 1000 steps with 2000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.199 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066286 | 0.066286 | 0.066286 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22953 | 0.22953 | 0.22953 | 0.0 | 1.20 Other | | 0.01162 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.712243616899, Press = 0.427922630246994 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17641.326 -17641.326 -17729.567 -17729.567 341.50488 341.50488 31348.771 31348.771 -1500.0254 -1500.0254 63000 -17643.598 -17643.598 -17726.453 -17726.453 320.65443 320.65443 31338.413 31338.413 129.78181 129.78181 Loop time of 18.157 on 1 procs for 1000 steps with 2000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.075 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066337 | 0.066337 | 0.066337 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22936 | 0.22936 | 0.22936 | 0.0 | 1.26 Other | | 0.0117 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.722989816514, Press = -0.742351581976012 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17643.598 -17643.598 -17726.453 -17726.453 320.65443 320.65443 31338.413 31338.413 129.78181 129.78181 64000 -17640.281 -17640.281 -17726.837 -17726.837 334.97899 334.97899 31329.141 31329.141 1215.3485 1215.3485 Loop time of 19.4009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.453 ns/day, 5.389 hours/ns, 51.544 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 | 18.992 | 18.992 | 18.992 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046692 | 0.046692 | 0.046692 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35032 | 0.35032 | 0.35032 | 0.0 | 1.81 Other | | 0.01189 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.698926548424, Press = 0.0530725057176741 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17640.281 -17640.281 -17726.837 -17726.837 334.97899 334.97899 31329.141 31329.141 1215.3485 1215.3485 65000 -17645.439 -17645.439 -17729.52 -17729.52 325.40228 325.40228 31328.019 31328.019 781.97223 781.97223 Loop time of 19.096 on 1 procs for 1000 steps with 2000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.367 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 1.10 Other | | 0.05199 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.633538336238, Press = -0.136267587497947 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17645.439 -17645.439 -17729.52 -17729.52 325.40228 325.40228 31328.019 31328.019 781.97223 781.97223 66000 -17640.901 -17640.901 -17728.968 -17728.968 340.83028 340.83028 31366.969 31366.969 -3902.0304 -3902.0304 Loop time of 20.1128 on 1 procs for 1000 steps with 2000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.720 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 | 19.803 | 19.803 | 19.803 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086141 | 0.086141 | 0.086141 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.95 Other | | 0.03187 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.621389892913, Press = -0.0929554272763278 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17640.901 -17640.901 -17728.968 -17728.968 340.83028 340.83028 31366.969 31366.969 -3902.0304 -3902.0304 67000 -17640.091 -17640.091 -17726.046 -17726.046 332.65463 332.65463 31370.57 31370.57 -3577.3001 -3577.3001 Loop time of 19.7457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.376 ns/day, 5.485 hours/ns, 50.644 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 | 19.418 | 19.418 | 19.418 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046415 | 0.046415 | 0.046415 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24987 | 0.24987 | 0.24987 | 0.0 | 1.27 Other | | 0.03179 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591952217974, Press = -1.17171005775349 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17640.091 -17640.091 -17726.046 -17726.046 332.65463 332.65463 31370.57 31370.57 -3577.3001 -3577.3001 68000 -17643.454 -17643.454 -17728.238 -17728.238 328.12514 328.12514 31325.508 31325.508 1372.5552 1372.5552 Loop time of 18.6668 on 1 procs for 1000 steps with 2000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.571 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 | 18.278 | 18.278 | 18.278 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066313 | 0.066313 | 0.066313 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29044 | 0.29044 | 0.29044 | 0.0 | 1.56 Other | | 0.03198 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.536415247748, Press = -0.465137196467842 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17643.454 -17643.454 -17728.238 -17728.238 328.12514 328.12514 31325.508 31325.508 1372.5552 1372.5552 69000 -17642.386 -17642.386 -17727.801 -17727.801 330.56481 330.56481 31333.835 31333.835 892.1303 892.1303 Loop time of 19.4825 on 1 procs for 1000 steps with 2000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.328 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 | 19.305 | 19.305 | 19.305 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046532 | 0.046532 | 0.046532 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089481 | 0.089481 | 0.089481 | 0.0 | 0.46 Other | | 0.04186 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.539581715394, Press = -0.432419474832235 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17642.386 -17642.386 -17727.801 -17727.801 330.56481 330.56481 31333.835 31333.835 892.1303 892.1303 70000 -17640.064 -17640.064 -17727.241 -17727.241 337.38516 337.38516 31343.056 31343.056 -205.9041 -205.9041 Loop time of 18.5858 on 1 procs for 1000 steps with 2000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.804 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086802 | 0.086802 | 0.086802 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24039 | 0.24039 | 0.24039 | 0.0 | 1.29 Other | | 0.01191 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570330606501, Press = -0.139858138489443 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17640.064 -17640.064 -17727.241 -17727.241 337.38516 337.38516 31343.056 31343.056 -205.9041 -205.9041 71000 -17642.745 -17642.745 -17727.596 -17727.596 328.38364 328.38364 31337.029 31337.029 547.68215 547.68215 Loop time of 18.9146 on 1 procs for 1000 steps with 2000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.869 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 | 18.626 | 18.626 | 18.626 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066546 | 0.066546 | 0.066546 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2099 | 0.2099 | 0.2099 | 0.0 | 1.11 Other | | 0.01182 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558578515276, Press = -1.31562724780024 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17642.745 -17642.745 -17727.596 -17727.596 328.38364 328.38364 31337.029 31337.029 547.68215 547.68215 72000 -17643.618 -17643.618 -17730.448 -17730.448 336.0421 336.0421 31295.355 31295.355 5034.0881 5034.0881 Loop time of 17.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.332 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 | 17.414 | 17.414 | 17.414 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066205 | 0.066205 | 0.066205 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25984 | 0.25984 | 0.25984 | 0.0 | 1.46 Other | | 0.01198 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533663218938, Press = -1.48478153916555 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17643.618 -17643.618 -17730.448 -17730.448 336.0421 336.0421 31295.355 31295.355 5034.0881 5034.0881 73000 -17640.352 -17640.352 -17727.597 -17727.597 337.64636 337.64636 31339.529 31339.529 -61.453802 -61.453802 Loop time of 17.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.913 ns/day, 4.885 hours/ns, 56.863 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 | 17.228 | 17.228 | 17.228 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076493 | 0.076493 | 0.076493 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22987 | 0.22987 | 0.22987 | 0.0 | 1.31 Other | | 0.05184 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488599307799, Press = -0.249062546471378 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17640.352 -17640.352 -17727.597 -17727.597 337.64636 337.64636 31339.529 31339.529 -61.453802 -61.453802 74000 -17642.534 -17642.534 -17727.484 -17727.484 328.76752 328.76752 31357.175 31357.175 -2580.4386 -2580.4386 Loop time of 16.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.707 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.29 | 16.29 | 16.29 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11638 | 0.11638 | 0.11638 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3102 | 0.3102 | 0.3102 | 0.0 | 1.85 Other | | 0.03189 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490442559247, Press = -0.750588130874754 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17642.534 -17642.534 -17727.484 -17727.484 328.76752 328.76752 31357.175 31357.175 -2580.4386 -2580.4386 75000 -17639.501 -17639.501 -17726.924 -17726.924 338.33441 338.33441 31328.946 31328.946 2016.8169 2016.8169 Loop time of 16.8786 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.247 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.55 | 16.55 | 16.55 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046425 | 0.046425 | 0.046425 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2304 | 0.2304 | 0.2304 | 0.0 | 1.37 Other | | 0.05195 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468974681555, Press = -0.556453990958027 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17639.501 -17639.501 -17726.924 -17726.924 338.33441 338.33441 31328.946 31328.946 2016.8169 2016.8169 76000 -17641.6 -17641.6 -17726.685 -17726.685 329.28559 329.28559 31326.587 31326.587 2061.2997 2061.2997 Loop time of 17.2093 on 1 procs for 1000 steps with 2000 atoms Performance: 5.021 ns/day, 4.780 hours/ns, 58.108 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 | 16.889 | 16.889 | 16.889 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.94 Other | | 0.05191 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450505448503, Press = -0.464777428549438 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17641.6 -17641.6 -17726.685 -17726.685 329.28559 329.28559 31326.587 31326.587 2061.2997 2061.2997 77000 -17644.585 -17644.585 -17729.305 -17729.305 327.87548 327.87548 31350.366 31350.366 -2553.8657 -2553.8657 Loop time of 16.1833 on 1 procs for 1000 steps with 2000 atoms Performance: 5.339 ns/day, 4.495 hours/ns, 61.792 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026562 | 0.026562 | 0.026562 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28046 | 0.28046 | 0.28046 | 0.0 | 1.73 Other | | 0.01189 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442559635521, Press = -1.14965809628454 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17644.585 -17644.585 -17729.305 -17729.305 327.87548 327.87548 31350.366 31350.366 -2553.8657 -2553.8657 78000 -17640.294 -17640.294 -17725.648 -17725.648 330.32848 330.32848 31341.703 31341.703 473.91094 473.91094 Loop time of 15.8285 on 1 procs for 1000 steps with 2000 atoms Performance: 5.459 ns/day, 4.397 hours/ns, 63.177 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.479 | 15.479 | 15.479 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066423 | 0.066423 | 0.066423 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25079 | 0.25079 | 0.25079 | 0.0 | 1.58 Other | | 0.03195 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416005558535, Press = 0.13019947845677 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17640.294 -17640.294 -17725.648 -17725.648 330.32848 330.32848 31341.703 31341.703 473.91094 473.91094 79000 -17643.843 -17643.843 -17726.389 -17726.389 319.46272 319.46272 31386.473 31386.473 -5230.6013 -5230.6013 Loop time of 15.9032 on 1 procs for 1000 steps with 2000 atoms Performance: 5.433 ns/day, 4.418 hours/ns, 62.880 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 | 15.613 | 15.613 | 15.613 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19138 | 0.19138 | 0.19138 | 0.0 | 1.20 Other | | 0.07225 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368905729533, Press = -0.613645794594538 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17643.843 -17643.843 -17726.389 -17726.389 319.46272 319.46272 31386.473 31386.473 -5230.6013 -5230.6013 80000 -17642.687 -17642.687 -17727.227 -17727.227 327.17759 327.17759 31344.406 31344.406 -308.06075 -308.06075 Loop time of 14.3534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.019 ns/day, 3.987 hours/ns, 69.670 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.92 Other | | 0.01265 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379783044747, Press = 0.0816959810941672 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17642.687 -17642.687 -17727.227 -17727.227 327.17759 327.17759 31344.406 31344.406 -308.06075 -308.06075 81000 -17638.148 -17638.148 -17725.625 -17725.625 338.54467 338.54467 31340.417 31340.417 1315.2197 1315.2197 Loop time of 14.1546 on 1 procs for 1000 steps with 2000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.648 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066102 | 0.066102 | 0.066102 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 1.14 Other | | 0.07182 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383581107306, Press = -0.278366815782512 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17638.148 -17638.148 -17725.625 -17725.625 338.54467 338.54467 31340.417 31340.417 1315.2197 1315.2197 82000 -17640.597 -17640.597 -17727.795 -17727.795 337.46596 337.46596 31349.71 31349.71 -1292.3472 -1292.3472 Loop time of 13.444 on 1 procs for 1000 steps with 2000 atoms Performance: 6.427 ns/day, 3.734 hours/ns, 74.383 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.234 | 13.234 | 13.234 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046198 | 0.046198 | 0.046198 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 1.13 Other | | 0.01205 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387499377393, Press = -1.10051984752876 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17640.597 -17640.597 -17727.795 -17727.795 337.46596 337.46596 31349.71 31349.71 -1292.3472 -1292.3472 83000 -17640.186 -17640.186 -17727.25 -17727.25 336.94854 336.94854 31336.622 31336.622 1518.7982 1518.7982 Loop time of 13.6941 on 1 procs for 1000 steps with 2000 atoms Performance: 6.309 ns/day, 3.804 hours/ns, 73.024 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.425 | 13.425 | 13.425 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19113 | 0.19113 | 0.19113 | 0.0 | 1.40 Other | | 0.01188 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422953970851, Press = -1.36061782091533 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17640.186 -17640.186 -17727.25 -17727.25 336.94854 336.94854 31336.622 31336.622 1518.7982 1518.7982 84000 -17639.802 -17639.802 -17727.028 -17727.028 337.57446 337.57446 31354.153 31354.153 -1109.455 -1109.455 Loop time of 13.9876 on 1 procs for 1000 steps with 2000 atoms Performance: 6.177 ns/day, 3.885 hours/ns, 71.492 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.608 | 13.608 | 13.608 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076676 | 0.076676 | 0.076676 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2905 | 0.2905 | 0.2905 | 0.0 | 2.08 Other | | 0.01205 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416238211043, Press = -0.941605518507557 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17639.802 -17639.802 -17727.028 -17727.028 337.57446 337.57446 31354.153 31354.153 -1109.455 -1109.455 85000 -17644.441 -17644.441 -17727.781 -17727.781 322.53398 322.53398 31382.172 31382.172 -5925.5775 -5925.5775 Loop time of 14.9555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.777 ns/day, 4.154 hours/ns, 66.865 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25303 | 0.25303 | 0.25303 | 0.0 | 1.69 Other | | 0.01203 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379945488599, Press = -0.51470903779777 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17644.441 -17644.441 -17727.781 -17727.781 322.53398 322.53398 31382.172 31382.172 -5925.5775 -5925.5775 86000 -17641.063 -17641.063 -17727.687 -17727.687 335.24206 335.24206 31319.597 31319.597 2814.2424 2814.2424 Loop time of 15.4538 on 1 procs for 1000 steps with 2000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.709 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.115 | 15.115 | 15.115 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056311 | 0.056311 | 0.056311 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 1.62 Other | | 0.03178 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359279157603, Press = -0.979605941031386 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17641.063 -17641.063 -17727.687 -17727.687 335.24206 335.24206 31319.597 31319.597 2814.2424 2814.2424 87000 -17642.988 -17642.988 -17729.234 -17729.234 333.78197 333.78197 31344.326 31344.326 -620.46127 -620.46127 Loop time of 14.6551 on 1 procs for 1000 steps with 2000 atoms Performance: 5.896 ns/day, 4.071 hours/ns, 68.236 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.387 | 14.387 | 14.387 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046113 | 0.046113 | 0.046113 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21061 | 0.21061 | 0.21061 | 0.0 | 1.44 Other | | 0.01172 | | | 0.08 Nlocal: 2000 av: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839551746487, Press = -0.741156010919652 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17671.634 -17671.634 -17741.469 -17741.469 270.26727 270.26727 31290.549 31290.549 -212.93984 -212.93984 88000 -17668.17 -17668.17 -17739.401 -17739.401 275.6712 275.6712 31274.23 31274.23 3394.0585 3394.0585 Loop time of 14.5796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.926 ns/day, 4.050 hours/ns, 68.589 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066429 | 0.066429 | 0.066429 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15888 | 0.15888 | 0.15888 | 0.0 | 1.09 Other | | 0.01178 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815977342625, Press = -0.321637194990805 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17668.17 -17668.17 -17739.401 -17739.401 275.6712 275.6712 31274.23 31274.23 3394.0585 3394.0585 89000 -17670.416 -17670.416 -17739.981 -17739.981 269.22515 269.22515 31313.254 31313.254 -1967.4874 -1967.4874 Loop time of 14.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.084 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.225 | 14.225 | 14.225 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066547 | 0.066547 | 0.066547 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17141 | 0.17141 | 0.17141 | 0.0 | 1.18 Other | | 0.01173 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.794756598098, Press = -0.193831976315595 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17670.416 -17670.416 -17739.981 -17739.981 269.22515 269.22515 31313.254 31313.254 -1967.4874 -1967.4874 90000 -17669.677 -17669.677 -17739.072 -17739.072 268.56517 268.56517 31305.875 31305.875 -451.0375 -451.0375 Loop time of 13.193 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.798 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076079 | 0.076079 | 0.076079 | 0.0 | 0.58 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13212 | 0.13212 | 0.13212 | 0.0 | 1.00 Other | | 0.01182 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813843525201, Press = -0.401421018327223 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17669.677 -17669.677 -17739.072 -17739.072 268.56517 268.56517 31305.875 31305.875 -451.0375 -451.0375 91000 -17668.342 -17668.342 -17738.212 -17738.212 270.40619 270.40619 31319.008 31319.008 -2509.5085 -2509.5085 Loop time of 13.2761 on 1 procs for 1000 steps with 2000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.323 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065839 | 0.065839 | 0.065839 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21203 | 0.21203 | 0.21203 | 0.0 | 1.60 Other | | 0.03183 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820342556799, Press = -0.20852368638774 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17668.342 -17668.342 -17738.212 -17738.212 270.40619 270.40619 31319.008 31319.008 -2509.5085 -2509.5085 92000 -17670.16 -17670.16 -17741.091 -17741.091 274.51109 274.51109 31308.115 31308.115 -1347.18 -1347.18 Loop time of 13.3571 on 1 procs for 1000 steps with 2000 atoms Performance: 6.468 ns/day, 3.710 hours/ns, 74.867 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066095 | 0.066095 | 0.066095 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17245 | 0.17245 | 0.17245 | 0.0 | 1.29 Other | | 0.01162 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859397739082, Press = -0.837649925998388 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17670.16 -17670.16 -17741.091 -17741.091 274.51109 274.51109 31308.115 31308.115 -1347.18 -1347.18 93000 -17667.037 -17667.037 -17738.494 -17738.494 276.54368 276.54368 31290.937 31290.937 1314.0588 1314.0588 Loop time of 12.9398 on 1 procs for 1000 steps with 2000 atoms Performance: 6.677 ns/day, 3.594 hours/ns, 77.281 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.723 | 12.723 | 12.723 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055932 | 0.055932 | 0.055932 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 1.00 Other | | 0.03156 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876677488064, Press = -0.506807838211015 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17667.037 -17667.037 -17738.494 -17738.494 276.54368 276.54368 31290.937 31290.937 1314.0588 1314.0588 94000 -17669.249 -17669.249 -17739.345 -17739.345 271.27737 271.27737 31317.235 31317.235 -2555.8345 -2555.8345 Loop time of 13.6989 on 1 procs for 1000 steps with 2000 atoms Performance: 6.307 ns/day, 3.805 hours/ns, 72.999 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.429 | 13.429 | 13.429 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086035 | 0.086035 | 0.086035 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17209 | 0.17209 | 0.17209 | 0.0 | 1.26 Other | | 0.01183 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872153950523, Press = -0.628954237642914 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17669.249 -17669.249 -17739.345 -17739.345 271.27737 271.27737 31317.235 31317.235 -2555.8345 -2555.8345 95000 -17672.837 -17672.837 -17743.025 -17743.025 271.63551 271.63551 31291.494 31291.494 -228.03094 -228.03094 Loop time of 13.4743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.412 ns/day, 3.743 hours/ns, 74.215 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.243 | 13.243 | 13.243 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19321 | 0.19321 | 0.19321 | 0.0 | 1.43 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859395694585, Press = -0.35355890490177 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17672.837 -17672.837 -17743.025 -17743.025 271.63551 271.63551 31291.494 31291.494 -228.03094 -228.03094 96000 -17667.894 -17667.894 -17738.258 -17738.258 272.31474 272.31474 31296.672 31296.672 729.97376 729.97376 Loop time of 12.8734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.712 ns/day, 3.576 hours/ns, 77.679 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.563 | 12.563 | 12.563 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086142 | 0.086142 | 0.086142 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 1.65 Other | | 0.01172 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850283434379, Press = -0.543603771723773 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17667.894 -17667.894 -17738.258 -17738.258 272.31474 272.31474 31296.672 31296.672 729.97376 729.97376 97000 -17670.601 -17670.601 -17740.803 -17740.803 271.69143 271.69143 31280.43 31280.43 1590.8889 1590.8889 Loop time of 12.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.142 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 | 11.984 | 11.984 | 11.984 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26194 | 0.26194 | 0.26194 | 0.0 | 2.13 Other | | 0.05174 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87019432746, Press = -0.754691806078318 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17670.601 -17670.601 -17740.803 -17740.803 271.69143 271.69143 31280.43 31280.43 1590.8889 1590.8889 98000 -17667.16 -17667.16 -17739.504 -17739.504 279.97754 279.97754 31295.38 31295.38 369.72221 369.72221 Loop time of 13.0494 on 1 procs for 1000 steps with 2000 atoms Performance: 6.621 ns/day, 3.625 hours/ns, 76.632 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045296 | 0.045296 | 0.045296 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 1.19 Other | | 0.03145 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885554901478, Press = -0.749441639486329 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17667.16 -17667.16 -17739.504 -17739.504 279.97754 279.97754 31295.38 31295.38 369.72221 369.72221 99000 -17669.982 -17669.982 -17740.937 -17740.937 274.60256 274.60256 31329.309 31329.309 -5384.6921 -5384.6921 Loop time of 13.3772 on 1 procs for 1000 steps with 2000 atoms Performance: 6.459 ns/day, 3.716 hours/ns, 74.754 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.168 | 13.168 | 13.168 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045853 | 0.045853 | 0.045853 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.83 Other | | 0.05169 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870065659772, Press = -0.167752250116527 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17669.982 -17669.982 -17740.937 -17740.937 274.60256 274.60256 31329.309 31329.309 -5384.6921 -5384.6921 100000 -17672.647 -17672.647 -17741.572 -17741.572 266.74539 266.74539 31300.498 31300.498 -1038.9192 -1038.9192 Loop time of 12.9063 on 1 procs for 1000 steps with 2000 atoms Performance: 6.694 ns/day, 3.585 hours/ns, 77.481 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.636 | 12.636 | 12.636 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21223 | 0.21223 | 0.21223 | 0.0 | 1.64 Other | | 0.03177 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864228096275, Press = -1.24832895828274 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17672.647 -17672.647 -17741.572 -17741.572 266.74539 266.74539 31300.498 31300.498 -1038.9192 -1038.9192 101000 -17667.979 -17667.979 -17740.58 -17740.58 280.97442 280.97442 31319.83 31319.83 -3535.454 -3535.454 Loop time of 12.8202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.739 ns/day, 3.561 hours/ns, 78.002 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046305 | 0.046305 | 0.046305 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24385 | 0.24385 | 0.24385 | 0.0 | 1.90 Other | | 0.05177 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853048914942, Press = -0.448305156514926 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17667.979 -17667.979 -17740.58 -17740.58 280.97442 280.97442 31319.83 31319.83 -3535.454 -3535.454 102000 -17670.357 -17670.357 -17739.295 -17739.295 266.79832 266.79832 31319.233 31319.233 -3144.3045 -3144.3045 Loop time of 12.1262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.125 ns/day, 3.368 hours/ns, 82.466 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.876 | 11.876 | 11.876 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066224 | 0.066224 | 0.066224 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17198 | 0.17198 | 0.17198 | 0.0 | 1.42 Other | | 0.01174 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861505114326, Press = -0.624346298066056 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17670.357 -17670.357 -17739.295 -17739.295 266.79832 266.79832 31319.233 31319.233 -3144.3045 -3144.3045 103000 -17669.331 -17669.331 -17740.584 -17740.584 275.75599 275.75599 31284.994 31284.994 838.35218 838.35218 Loop time of 11.4449 on 1 procs for 1000 steps with 2000 atoms Performance: 7.549 ns/day, 3.179 hours/ns, 87.375 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.284 | 11.284 | 11.284 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02604 | 0.02604 | 0.02604 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1237 | 0.1237 | 0.1237 | 0.0 | 1.08 Other | | 0.0116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878995847987, Press = -0.0790573897828175 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17669.331 -17669.331 -17740.584 -17740.584 275.75599 275.75599 31284.994 31284.994 838.35218 838.35218 104000 -17665.056 -17665.056 -17739.219 -17739.219 287.01687 287.01687 31317.704 31317.704 -2268.1256 -2268.1256 Loop time of 11.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 7.313 ns/day, 3.282 hours/ns, 84.643 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.623 | 11.623 | 11.623 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15313 | 0.15313 | 0.15313 | 0.0 | 1.30 Other | | 0.01167 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838159094929, Press = 0.185223775386179 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17653.467 -17653.467 -17732.996 -17732.996 307.78699 307.78699 31330.812 31330.812 -699.40357 -699.40357 105000 -17651.057 -17651.057 -17731.37 -17731.37 310.81927 310.81927 31349.243 31349.243 -3164.0378 -3164.0378 Loop time of 11.898 on 1 procs for 1000 steps with 2000 atoms Performance: 7.262 ns/day, 3.305 hours/ns, 84.048 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.668 | 11.668 | 11.668 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066017 | 0.066017 | 0.066017 | 0.0 | 0.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13204 | 0.13204 | 0.13204 | 0.0 | 1.11 Other | | 0.0317 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839707885995, Press = -0.535670492062733 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17651.057 -17651.057 -17731.37 -17731.37 310.81927 310.81927 31349.243 31349.243 -3164.0378 -3164.0378 106000 -17648.969 -17648.969 -17730.154 -17730.154 314.19374 314.19374 31330.691 31330.691 403.2694 403.2694 Loop time of 11.4069 on 1 procs for 1000 steps with 2000 atoms Performance: 7.574 ns/day, 3.169 hours/ns, 87.666 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.198 | 11.198 | 11.198 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045867 | 0.045867 | 0.045867 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 1.33 Other | | 0.01178 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844918701036, Press = -0.258274440215516 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal P999 286.14999 31293.196 31293.196 -40.807989 -40.807989 107000 -17670.725 -17670.725 -17739.637 -17739.637 266.69374 266.69374 31347.155 31347.155 -6500.9113 -6500.9113 Loop time of 13.7476 on 1 procs for 1000 steps with 2000 atoms Performance: 6.285 ns/day, 3.819 hours/ns, 72.740 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066008 | 0.066008 | 0.066008 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21099 | 0.21099 | 0.21099 | 0.0 | 1.53 Other | | 0.01165 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94691296444, Press = -0.218510985386457 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17670.725 -17670.725 -17739.637 -17739.637 266.69374 266.69374 31347.155 31347.155 -6500.9113 -6500.9113 108000 -17668.695 -17668.695 -17738.02 -17738.02 268.29361 268.29361 31319.649 31319.649 -2440.9892 -2440.9892 Loop time of 14.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.122 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.223 | 14.223 | 14.223 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066534 | 0.066534 | 0.066534 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35853 | 0.35853 | 0.35853 | 0.0 | 2.44 Other | | 0.03189 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962879645673, Press = -0.285680607702886 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17668.695 -17668.695 -17738.02 -17738.02 268.29361 268.29361 31319.649 31319.649 -2440.9892 -2440.9892 109000 -17669.483 -17669.483 -17739.959 -17739.959 272.74595 272.74595 31308.49 31308.49 -1882.6527 -1882.6527 Loop time of 14.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.829 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.712 | 14.712 | 14.712 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066272 | 0.066272 | 0.066272 | | 0 | 0.0 | 0.00 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.90 Other | | 0.0319 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830314874951, Press = 0.0544072305868634 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17650.191 -17650.191 -17729.666 -17729.666 307.57511 307.57511 31353.819 31353.819 -2018.0177 -2018.0177 110000 -17649.99 -17649.99 -17730.986 -17730.986 313.464 313.464 31329.428 31329.428 454.3708 454.3708 Loop time of 14.1653 on 1 procs for 1000 steps with 2000 atoms Performance: 6.099 ns/day, 3.935 hours/ns, 70.595 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096619 | 0.096619 | 0.096619 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19187 | 0.19187 | 0.19187 | 0.0 | 1.35 Other | | 0.05257 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872856460649, Press = 0.0927328883403189 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17649.99 -17649.99 -17730.986 -17730.986 313.464 313.464 31329.428 31329.428 454.3708 454.3708 111000 -17649.307 -17649.307 -17730.053 -17730.053 312.4935 312.4935 31349.167 31349.167 -2041.8065 -2041.8065 Loop time of 14.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 5.785 ns/day, 4.148 hours/ns, 66.962 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.578 | 14.578 | 14.578 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24261 | 0.24261 | 0.24261 | 0.0 | 1.62 Other | | 0.01183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863607078924, Press = -0.227457061582767 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17649.307 -17649.307 -17730.053 -17730.053 312.4935 312.4935 31349.167 31349.167 -2041.8065 -2041.8065 112000 -17654.426 -17654.426 -17733.839 -17733.839 307.33421 307.33421 31316.618 31316.618 -709.59075 -709.59075 Loop time of 14.6019 on 1 procs for 1000 steps with 2000 atoms Performance: 5.917 ns/day, 4.056 hours/ns, 68.484 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.221 | 14.221 | 14.221 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056413 | 0.056413 | 0.056413 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25239 | 0.25239 | 0.25239 | 0.0 | 1.73 Other | | 0.07192 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841108287831, Press = 0.310716349258137 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17654.426 -17654.426 -17733.839 -17733.839 307.33421 307.33421 31316.618 31316.618 -709.59075 -709.59075 113000 -17652.614 -17652.614 -17731.652 -17731.652 305.88538 305.88538 31332.648 31332.648 -713.45334 -713.45334 Loop time of 14.1544 on 1 procs for 1000 steps with 2000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.649 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 | 13.859 | 13.859 | 13.859 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046083 | 0.046083 | 0.046083 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21722 | 0.21722 | 0.21722 | 0.0 | 1.53 Other | | 0.03187 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840674130364, Press = -0.513936635912538 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17652.614 -17652.614 -17731.652 -17731.652 305.88538 305.88538 31332.648 31332.648 -713.45334 -713.45334 114000 -17647.01 -17647.01 -17730.517 -17730.517 323.18061 323.18061 31333.438 31333.438 -78.466239 -78.466239 Loop time of 14.821 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.472 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.485 | 14.485 | 14.485 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046425 | 0.046425 | 0.046425 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19786 | 0.19786 | 0.19786 | 0.0 | 1.34 Other | | 0.09202 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857367827593, Press = 0.0763093447515852 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17647.01 -17647.01 -17730.517 -17730.517 323.18061 323.18061 31333.438 31333.438 -78.466239 -78.466239 115000 -17650.368 -17650.368 -17732.72 -17732.72 318.71055 318.71055 31339.679 31339.679 -2400.2829 -2400.2829 Loop time of 17.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.819 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 | 16.896 | 16.896 | 16.896 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21063 | 0.21063 | 0.21063 | 0.0 | 1.22 Other | | 0.06189 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875348705787, Press = 0.0962200574154817 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17650.368 -17650.368 -17732.72 -17732.72 318.71055 318.71055 31339.679 31339.679 -2400.2829 -2400.2829 116000 -17652.145 -17652.145 -17731.501 -17731.501 307.11555 307.11555 31288.92 31288.92 5451.2083 5451.2083 Loop time of 17.3149 on 1 procs for 1000 steps with 2000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.754 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046332 | 0.046332 | 0.046332 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25151 | 0.25151 | 0.25151 | 0.0 | 1.45 Other | | 0.05187 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neiogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896660800704, Press = -0.485628074010514 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17668.904 -17668.904 -17739.977 -17739.977 275.05878 275.05878 31278.561 31278.561 1710.8746 1710.8746 117000 -17669.409 -17669.409 -17740.134 -17740.134 273.71286 273.71286 31291.888 31291.888 520.18386 520.18386 Loop time of 17.2245 on 1 procs for 1000 steps with 2000 atoms Performance: 5.016 ns/day, 4.785 hours/ns, 58.057 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.936 | 16.936 | 16.936 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25043 | 0.25043 | 0.25043 | 0.0 | 1.45 Other | | 0.01156 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891632907397, Press = 0.107547074056545 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17669.409 -17669.409 -17740.134 -17740.134 273.71286 273.71286 31291.888 31291.888 520.18386 520.18386 118000 -17672.238 -17672.238 -17740.867 -17740.867 265.60283 265.60283 31314.909 31314.909 -2041.7968 -2041.7968 Loop time of 17.3995 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.473 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 | 17.1 | 17.1 | 17.1 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20633 | 0.20633 | 0.20633 | 0.0 | 1.19 Other | | 0.0317 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891936930768, Press = -0.669748515550074 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17672.238 -17672.238 -17740.867 -17740.867 265.60283 265.60283 31314.909 31314.909 -2041.7968 -2041.7968 119000 -17668.429 -17668.429 -17739.693 -17739.693 275.79908 275.79908 31296.506 31296.506 -427.20636 -427.20636 Loop time of 16.7326 on 1 procs for 1000 steps with 2000 atoms Performance: 5.164 ns/day, 4.648 hours/ns, 59.764 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 | 16.383 | 16.383 | 16.383 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066277 | 0.066277 | 0.066277 | 0.0 | 0.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 1.62 Other | | 0.01172 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87675250735, Press = 0.0688314396200206 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17668.429 -17668.429 -17739.693 -17739.693 275.79908 275.79908 31296.506 31296.506 -427.20636 -427.20636 120000 -17670.275 -17670.275 -17740.536 -17740.536 271.91835 271.91835 31287.669 31287.669 349.30404 349.30404 Loop time of 16.1283 on 1 procs for 1000 steps with 2000 atoms Performance: 5.357 ns/day, 4.480 hours/ns, 62.003 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.727 | 15.727 | 15.727 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046061 | 0.046061 | 0.046061 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34358 | 0.34358 | 0.34358 | 0.0 | 2.13 Other | | 0.01172 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867636835373, Press = -0.288550283409734 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17670.275 -17670.275 -17740.536 -17740.536 271.91835 271.91835 31287.669 31287.669 349.30404 349.30404 121000 -17669.487 -17669.487 -17739.962 -17739.962 272.74349 272.74349 31323.29 31323.29 -3219.6944 -3219.6944 Loop time of 16.6238 on 1 procs for 1000 steps with 2000 atoms Performance: 5.197 ns/day, 4.618 hours/ns, 60.155 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 | 16.315 | 16.315 | 16.315 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2108 | 0.2108 | 0.2108 | 0.0 | 1.27 Other | | 0.0718 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865713076928, Press = -0.506515383567243 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17669.487 -17669.487 -17739.962 -17739.962 272.74349 272.74349 31323.29 31323.29 -3219.6944 -3219.6944 122000 -17670.515 -17670.515 -17741.345 -17741.345 274.11856 274.11856 31291.197 31291.197 559.85228 559.85228 Loop time of 16.8438 on 1 procs for 1000 steps with 2000 atoms Performance: 5.129 ns/day, 4.679 hours/ns, 59.369 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.515 | 16.515 | 16.515 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046122 | 0.046122 | 0.046122 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23133 | 0.23133 | 0.23133 | 0.0 | 1.37 Other | | 0.05174 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864131200699, Press = 0.0593327404261497 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17670.515 -17670.515 -17741.345 -17741.345 274.11856 274.11856 31291.197 31291.197 559.85228 559.85228 123000 -17669.456 -17669.456 -17740.238 -17740.238 273.93445 273.93445 31283.801 31283.801 1632.0586 1632.0586 Loop time of 16.4192 on 1 procs for 1000 steps with 2000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.904 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 | 16.18 | 16.18 | 16.18 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056101 | 0.056101 | 0.056101 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17158 | 0.17158 | 0.17158 | 0.0 | 1.05 Other | | 0.01154 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872303103874, Press = -0.161034215208299 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17669.456 -17669.456 -17740.238 -17740.238 273.93445 273.93445 31283.801 31283.801 1632.0586 1632.0586 124000 -17667.026 -17667.026 -17739.031 -17739.031 278.66666 278.66666 31282.687 31282.687 2216.3586 2216.3586 Loop time of 15.7128 on 1 procs for 1000 steps with 2000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.642 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 | 15.43 | 15.43 | 15.43 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066011 | 0.066011 | 0.066011 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.18538 | 0.18538 | 0.18538 | 0.0 | 1.18 Other | | 0.03172 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880012258309, Press = -0.405549884883638 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17667.026 -17667.026 -17739.031 -17739.031 278.66666 278.66666 31282.687 31282.687 2216.3586 2216.3586 125000 -17668.364 -17668.364 -17741.352 -17741.352 282.47118 282.47118 31266.338 31266.338 3515.6844 3515.6844 Loop time of 16.091 on 1 procs for 1000 steps with 2000 atoms Performance: 5.369 ns/day, 4.470 hours/ns, 62.146 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061262 | 0.061262 | 0.061262 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2316 | 0.2316 | 0.2316 | 0.0 | 1.44 Other | | 0.05227 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892173009192, Press = -0.0324384128406164 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17668.364 -17668.364 -17741.352 -17741.352 282.47118 282.47118 31266.338 31266.338 3515.6844 3515.6844 126000 -17670.393 -17670.393 -17740.124 -17740.124 269.86536 269.86536 31294.881 31294.881 28.89679 28.89679 Loop time of 15.916 on 1 procs for 1000 steps with 2000 atoms Performance: 5.429 ns/day, 4.421 hours/ns, 62.830 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.586 | 15.586 | 15.586 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046278 | 0.046278 | 0.046278 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27228 | 0.27228 | 0.27228 | 0.0 | 1.71 Other | | 0.01158 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917164458646, Press = -0.314287831003614 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17670.393 -17670.393 -17740.124 -17740.124 269.86536 269.86536 31294.881 31294.881 28.89679 28.89679 127000 -17667.143 -17667.143 -17737.885 -17737.885 273.7767 273.7767 31311.867 31311.867 -2735.1916 -2735.1916 Loop time of 16.3391 on 1 procs for 1000 steps with 2000 atoms Performance: 5.288 ns/day, 4.539 hours/ns, 61.203 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.95 | 15.95 | 15.95 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085887 | 0.085887 | 0.085887 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2718 | 0.2718 | 0.2718 | 0.0 | 1.66 Other | | 0.03164 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931551257174, Press = -0.0070887022550365 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17667.143 -17667.143 -17737.885 -17737.885 273.7767 273.7767 31311.867 31311.867 -2735.1916 -2735.1916 128000 -17668.968 -17668.968 -17738.858 -17738.858 270.48384 270.48384 31289.585 31289.585 2254.3862 2254.3862 Loop time of 16.3875 on 1 procs for 1000 steps with 2000 atoms Performance: 5.272 ns/day, 4.552 hours/ns, 61.022 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 | 16.099 | 16.099 | 16.099 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066005 | 0.066005 | 0.066005 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19025 | 0.19025 | 0.19025 | 0.0 | 1.16 Other | | 0.03181 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932493100868, Press = -0.368898638171295 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17668.968 -17668.968 -17738.858 -17738.858 270.48384 270.48384 31289.585 31289.585 2254.3862 2254.3862 129000 -17670.73 -17670.73 -17740.942 -17740.942 271.73039 271.73039 31311.21 31311.21 -2145.3519 -2145.3519 Loop time of 15.6197 on 1 procs for 1000 steps with 2000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.022 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.226 | 15.226 | 15.226 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066303 | 0.066303 | 0.066303 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31544 | 0.31544 | 0.31544 | 0.0 | 2.02 Other | | 0.01174 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940093322755, Press = -0.479511222496171 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17670.73 -17670.73 -17740.942 -17740.942 271.73039 271.73039 31311.21 31311.21 -2145.3519 -2145.3519 130000 -17671.434 -17671.434 -17739.935 -17739.935 265.1062 265.1062 31270.697 31270.697 3821.5965 3821.5965 Loop time of 16.6697 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.630 hours/ns, 59.989 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.314 | 16.314 | 16.314 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046118 | 0.046118 | 0.046118 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29784 | 0.29784 | 0.29784 | 0.0 | 1.79 Other | | 0.01154 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950687365079, Press = -0.334864944695673 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17671.434 -17671.434 -17739.935 -17739.935 265.1062 265.1062 31270.697 31270.697 3821.5965 3821.5965 131000 -17668.842 -17668.842 -17740.091 -17740.091 275.74238 275.74238 31295.488 31295.488 -855.53632 -855.53632 Loop time of 15.6807 on 1 procs for 1000 steps with 2000 atoms Performance: 5.510 ns/day, 4.356 hours/ns, 63.773 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.41 | 15.41 | 15.41 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046123 | 0.046123 | 0.046123 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19246 | 0.19246 | 0.19246 | 0.0 | 1.23 Other | | 0.03168 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935593372039, Press = -0.491622279598987 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17668.842 -17668.842 -17740.091 -17740.091 275.74238 275.74238 31295.488 31295.488 -855.53632 -855.53632 132000 -17672.215 -17672.215 -17742.624 -17742.624 272.49004 272.49004 31296.842 31296.842 -1223.3179 -1223.3179 Loop time of 15.2418 on 1 procs for 1000 steps with 2000 atoms Performance: 5.669 ns/day, 4.234 hours/ns, 65.609 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.916 | 14.916 | 14.916 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045905 | 0.045905 | 0.045905 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24859 | 0.24859 | 0.24859 | 0.0 | 1.63 Other | | 0.0315 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927847904787, Press = -0.62050520493231 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17672.215 -17672.215 -17742.624 -17742.624 272.49004 272.49004 31296.842 31296.842 -1223.3179 -1223.3179 133000 -17667.933 -17667.933 -17739.878 -17739.878 278.43568 278.43568 31310.421 31310.421 -1893.8073 -1893.8073 Loop time of 18.1525 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.089 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 | 17.838 | 17.838 | 17.838 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085875 | 0.085875 | 0.085875 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19749 | 0.19749 | 0.19749 | 0.0 | 1.09 Other | | 0.03137 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924753670499, Press = -0.497714938683826 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17667.933 -17667.933 -17739.878 -17739.878 278.43568 278.43568 31310.421 31310.421 -1893.8073 -1893.8073 134000 -17670.488 -17670.488 -17738.01 -17738.01 261.3149 261.3149 31311.136 31311.136 -836.92862 -836.92862 Loop time of 18.0535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.391 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 | 17.671 | 17.671 | 17.671 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.126 | 0.126 | 0.126 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22802 | 0.22802 | 0.22802 | 0.0 | 1.26 Other | | 0.02821 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934496539597, Press = -0.47441427269344 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17670.488 -17670.488 -17738.01 -17738.01 261.3149 261.3149 31311.136 31311.136 -836.92862 -836.92862 135000 -17671.706 -17671.706 -17742.021 -17742.021 272.12423 272.12423 31297.955 31297.955 -1756.0745 -1756.0745 Loop time of 17.9965 on 1 procs for 1000 steps with 2000 atoms Performance: 4.801 ns/day, 4.999 hours/ns, 55.566 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 | 17.652 | 17.652 | 17.652 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065809 | 0.065809 | 0.065809 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26641 | 0.26641 | 0.26641 | 0.0 | 1.48 Other | | 0.01187 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933664933362, Press = 0.221702026360239 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17671.706 -17671.706 -17742.021 -17742.021 272.12423 272.12423 31297.955 31297.955 -1756.0745 -1756.0745 136000 -17667.913 -17667.913 -17738.142 -17738.142 271.79553 271.79553 31320.284 31320.284 -2123.0876 -2123.0876 Loop time of 17.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.164 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076167 | 0.076167 | 0.076167 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18798 | 0.18798 | 0.18798 | 0.0 | 1.07 Other | | 0.0315 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922936860979, Press = -0.154577882693365 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17667.913 -17667.913 -17738.142 -17738.142 271.79553 271.79553 31320.284 31320.284 -2123.0876 -2123.0876 137000 -17667.852 -17667.852 -17739.558 -17739.558 277.5074 277.5074 31315.317 31315.317 -2433.9477 -2433.9477 Loop time of 17.6754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.576 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 | 17.446 | 17.446 | 17.446 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029331 | 0.029331 | 0.029331 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.95 Other | | 0.03154 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929490900293, Press = -0.337468950426323 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17667.852 -17667.852 -17739.558 -17739.558 277.5074 277.5074 31315.317 31315.317 -2433.9477 -2433.9477 138000 -17670.336 -17670.336 -17740.983 -17740.983 273.4082 273.4082 31291.136 31291.136 833.49279 833.49279 Loop time of 17.3989 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.475 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085989 | 0.085989 | 0.085989 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.omm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27986 | 0.27986 | 0.27986 | 0.0 | 1.49 Other | | 0.01166 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883859757769, Press = -0.100245029702645 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17651.487 -17651.487 -17732.297 -17732.297 312.74446 312.74446 31335.48 31335.48 -1719.1546 -1719.1546 139000 -17649.358 -17649.358 -17730.319 -17730.319 313.32458 313.32458 31366.176 31366.176 -4565.749 -4565.749 Loop time of 17.0496 on 1 procs for 1000 steps with 2000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.653 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 | 16.769 | 16.769 | 16.769 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046088 | 0.046088 | 0.046088 | 0.0 | 0.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.22332 | 0.22332 | 0.22332 | 0.0 | 1.31 Other | | 0.01161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912312456381, Press = 0.116443593235353 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17649.358 -17649.358 -17730.319 -17730.319 313.32458 313.32458 31366.176 31366.176 -4565.749 -4565.749 140000 -17653.297 -17653.297 -17732.248 -17732.248 305.54863 305.54863 31330.517 31330.517 -975.74821 -975.74821 Loop time of 16.1395 on 1 procs for 1000 steps with 2000 atoms Performance: 5.353 ns/day, 4.483 hours/ns, 61.960 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045425 | 0.045425 | 0.045425 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24725 | 0.24725 | 0.24725 | 0.0 | 1.53 Other | | 0.03142 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911797892718, Press = -0.245612886574886 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17653.297 -17653.297 -17732.248 -17732.248 305.54863 305.54863 31330.517 31330.517 -975.74821 -975.74821 141000 -17647.764 -17647.764 -17729.509 -17729.509 316.35849 316.35849 31309.849 31309.849 2773.4768 2773.4768 Loop time of 16.3667 on 1 procs for 1000 steps with 2000 atoms Performance: 5.279 ns/day, 4.546 hours/ns, 61.100 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.02 | 16.02 | 16.02 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 1.64 Other | | 0.05169 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917867905895, Press = -0.015442454603177 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17647.764 -17647.764 -17729.509 -17729.509 316.35849 316.35849 31309.849 31309.849 2773.4768 2773.4768 142000 -17654.076 -17654.076 -17732.561 -17732.561 303.7439 303.7439 31317.76 31317.76 1662.6635 1662.6635 Loop time of 16.9461 on 1 procs for 1000 steps with 2000 atoms Performance: 5.099 ns/day, 4.707 hours/ns, 59.011 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.621 | 16.621 | 16.621 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045877 | 0.045877 | 0.045877 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 1.58 Other | | 0.01154 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908497567128, Press = -0.159970270378705 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17654.076 -17654.076 -17732.561 -17732.561 303.7439 303.7439 31317.76 31317.76 1662.6635 1662.6635 143000 -17649.471 -17649.471 -17733.555 -17733.555 325.41655 325.41655 31314.064 31314.064 830.93457 830.93457 Loop time of 16.1176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.044 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 | 15.773 | 15.773 | 15.773 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066518 | 0.066518 | 0.066518 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24683 | 0.24683 | 0.24683 | 0.0 | 1.53 Other | | 0.03158 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890130493917, Press = -0.871876168006707 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17649.471 -17649.471 -17733.555 -17733.555 325.41655 325.41655 31314.064 31314.064 830.93457 830.93457 144000 -17656.351 -17656.351 -17734.388 -17734.388 302.01179 302.01179 31300.383 31300.383 1892.2918 1892.2918 Loop time of 14.719 on 1 procs for 1000 steps with 2000 atoms Performance: 5.870 ns/day, 4.089 hours/ns, 67.939 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.431 | 14.431 | 14.431 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16877 | 0.16877 | 0.16877 | 0.0 | 1.15 Other | | 0.01327 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874579048314, Press = -0.0278327863339514 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -17656.351 -17656.351 -17734.388 -17734.388 302.01179 302.01179 31300.383 31300.383 1892.2918 1892.2918 145000 -17650.934 -17650.934 -17729.544 -17729.544 304.23152 304.23152 31349.035 31349.035 -2253.6013 -2253.6013 Loop time of 15.6427 on 1 procs for 1000 steps with 2000 atoms Performance: 5.523 ns/day, 4.345 hours/ns, 63.928 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.186 | 15.186 | 15.186 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35835 | 0.35835 | 0.35835 | 0.0 | 2.29 Other | | 0.07186 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872093581562, Press = -0.250924695766978 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -17650.934 -17650.934 -17729.544 -17729.544 304.23152 304.23152 31349.035 31349.035 -2253.6013 -2253.6013 146000 -17649.042 -17649.042 -17730.859 -17730.859 316.63866 316.63866 31324.858 31324.858 579.5062 579.5062 Loop time of 16.1407 on 1 procs for 1000 steps with 2000 atoms Performance: 5.353 ns/day, 4.484 hours/ns, 61.955 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 | 15.735 | 15.735 | 15.735 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066391 | 0.066391 | 0.066391 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26756 | 0.26756 | 0.26756 | 0.0 | 1.66 Other | | 0.07178 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860592897044, Press = -0.198447996142197 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -17649.042 -17649.042 -17730.859 -17730.859 316.63866 316.63866 31324.858 31324.858 579.5062 579.5062 147000 -17654.43 -17654.43 -17732.944 -17732.944 303.85885 303.85885 31293.466 31293.466 3337.9651 3337.9651 Loop time of 15.6424 on 1 procs for 1000 steps with 2000 atoms Performance: 5.523 ns/day, 4.345 hours/ns, 63.929 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.93 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23806 | 0.23806 | 0.23806 | 0.0 | 1.52 Other | | 0.03164 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844725431128, Press = -0.131320768009441 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17654.43 -17654.43 -17732.944 -17732.944 303.85885 303.85885 31293.466 31293.466 3337.9651 3337.9651 148000 -17648.046 -17648.046 -17729.979 -17729.979 317.08824 317.08824 31345.186 31345.186 -1170.2036 -1170.2036 Loop time of 15.4042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.918 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.069 | 15.069 | 15.069 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065673 | 0.065673 | 0.065673 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25734 | 0.25734 | 0.25734 | 0.0 | 1.67 Other | | 0.0116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842395533078, Press = 0.0767801101967715 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -17648.046 -17648.046 -17729.979 -17729.979 317.08824 317.08824 31345.186 31345.186 -1170.2036 -1170.2036 149000 -17651.177 -17651.177 -17729.797 -17729.797 304.26615 304.26615 31380.003 31380.003 -5571.682 -5571.682 Loop time of 15.7497 on 1 procs for 1000 steps with 2000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.493 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 | 15.319 | 15.319 | 15.319 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065835 | 0.065835 | 0.065835 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35366 | 0.35366 | 0.35366 | 0.0 | 2.25 Other | | 0.01165 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860132961757, Press = 0.00803348842344832 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17651.177 -17651.177 -17729.797 -17729.797 304.26615 304.26615 31380.003 31380.003 -5571.682 -5571.682 150000 -17648.043 -17648.043 -17729.195 -17729.195 314.06634 314.06634 31322.155 31322.155 1146.2775 1146.2775 Loop time of 14.9901 on 1 procs for 1000 steps with 2000 atoms Performance: 5.764 ns/day, 4.164 hours/ns, 66.711 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065721 | 0.065721 | 0.065721 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25775 | 0.25775 | 0.25775 | 0.0 | 1.72 Other | | 0.01156 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871792509866, Press = -0.218241856885452 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -17648.043 -17648.043 -17729.195 -17729.195 314.06634 314.06634 31322.155 31322.155 1146.2775 1146.2775 151000 -17651.128 -17651.128 -17732.019 -17732.019 313.05508 313.05508 31309.395 31309.395 2438.9697 2438.9697 Loop time of 13.8716 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.090 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 | 13.597 | 13.597 | 13.597 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 1.13 Other | | 0.01151 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874666328111, Press = -0.0651215159079037 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17651.128 -17651.128 -17732.019 -17732.019 313.05508 313.05508 31309.395 31309.395 2438.9697 2438.9697 152000 -17651.372 -17651.372 -17731.464 -17731.464 309.96162 309.96162 31309.246 31309.246 2454.6703 2454.6703 Loop time of 14.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 6.128 ns/day, 3.916 hours/ns, 70.926 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.825 | 13.825 | 13.825 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075811 | 0.075811 | 0.075811 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14709 | 0.14709 | 0.14709 | 0.0 | 1.04 Other | | 0.0515 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88295590975, Press = 0.231645073589138 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17651.372 -17651.372 -17731.464 -17731.464 309.96162 309.96162 31309.246 31309.246 2454.6703 2454.6703 153000 -17646.304 -17646.304 -17727.828 -17727.828 315.50469 315.50469 31331.91 31331.91 1028.9938 1028.9938 Loop time of 14.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 6.171 ns/day, 3.889 hours/ns, 71.427 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 | 13.602 | 13.602 | 13.602 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075603 | 0.075603 | 0.075603 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29088 | 0.29088 | 0.29088 | 0.0 | 2.08 Other | | 0.03175 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896372707495, Press = -0.490244091625246 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17646.304 -17646.304 -17727.828 -17727.828 315.50469 315.50469 31331.91 31331.91 1028.9938 1028.9938 154000 -17650.209 -17650.209 -17730.665 -17730.665 311.37001 311.37001 31319.507 31319.507 1227.0521 1227.0521 Loop time of 13.3505 on 1 procs for 1000 steps with 2000 atoms Performance: 6.472 ns/day, 3.708 hours/ns, 74.904 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 | 13.126 | 13.126 | 13.126 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18733 | 0.18733 | 0.18733 | 0.0 | 1.40 Other | | 0.01141 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909205185484, Press = 0.00639870167390173 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17650.209 -17650.209 -17730.665 -17730.665 311.37001 311.37001 31319.507 31319.507 1227.0521 1227.0521 155000 -17651.998 -17651.998 -17731.798 -17731.798 308.83489 308.83489 31336.506 31336.506 -829.46347 -829.46347 Loop time of 14.6786 on 1 procs for 1000 steps with 2000 atoms Performance: 5.886 ns/day, 4.077 hours/ns, 68.126 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085605 | 0.085605 | 0.085605 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20763 | 0.20763 | 0.20763 | 0.0 | 1.41 Other | | 0.05163 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917070150973, Press = 0.0356853387576774 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17651.998 -17651.998 -17731.798 -17731.798 308.83489 308.83489 31336.506 31336.506 -829.46347 -829.46347 156000 -17647.465 -17647.465 -17730.265 -17730.265 320.44697 320.44697 31342.193 31342.193 -2172.0246 -2172.0246 Loop time of 14.1818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.092 ns/day, 3.939 hours/ns, 70.513 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.653 | 13.653 | 13.653 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33108 | 0.33108 | 0.33108 | 0.0 | 2.33 Other | | 0.07166 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936481555488, Press = 0.0356624718019235 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17647.465 -17647.465 -17730.265 -17730.265 320.44697 320.44697 31342.193 31342.193 -2172.0246 -2172.0246 157000 -17651.302 -17651.302 -17732.912 -17732.912 315.83944 315.83944 31309.21 31309.21 1644.1509 1644.1509 Loop time of 14.1245 on 1 procs for 1000 steps with 2000 atoms Performance: 6.117 ns/day, 3.923 hours/ns, 70.799 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.9 | 13.9 | 13.9 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18731 | 0.18731 | 0.18731 | 0.0 | 1.33 Other | | 0.01145 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 31326.2557181507 LAMMPS calculation completed