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 = 5.17755 5.17755 5.17755 Created orthogonal box = (0 0 0) to (51.7755 51.7755 51.7755) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.020818 secs Initial system volume: 138794.987778133 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 = 5.55547 ghost atom cutoff = 5.55547 binsize = 2.77773, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.55547 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -27112.031 -27112.031 -27435.814 -27435.814 313.15 313.15 138794.99 138794.99 2491.7058 2491.7058 1000 -26760.716 -26760.716 -27093.764 -27093.764 322.11246 322.11246 139438.09 139438.09 -900.74 -900.74 Loop time of 56.2778 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.633 hours/ns, 17.769 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.577 | 55.577 | 55.577 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.20 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.5307 | 0.5307 | 0.5307 | 0.0 | 0.94 Other | | 0.05637 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -26760.716 -26760.716 -27093.764 -27093.764 322.11246 322.11246 139438.09 139438.09 -900.74 -900.74 2000 -26796.402 -26796.402 -27109.312 -27109.312 302.63532 302.63532 139288.07 139288.07 -92.184901 -92.184901 Loop time of 59.0619 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.406 hours/ns, 16.931 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.347 | 58.347 | 58.347 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.20 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.52188 | 0.52188 | 0.52188 | 0.0 | 0.88 Other | | 0.07747 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287110 ave 287110 max 287110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287110 Ave neighs/atom = 35.8888 Neighbor list builds ds = 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -26878.481 -26878.481 -27153.267 -27153.267 265.76331 265.76331 139235.65 139235.65 -135.85011 -135.85011 3000 -26860.911 -26860.911 -27142.634 -27142.634 272.4725 272.4725 139279.93 139279.93 -262.08032 -262.08032 Loop time of 61.801 on 1 procs for 1000 steps with 8000 atoms Performance: 1.398 ns/day, 17.167 hours/ns, 16.181 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 | 61.055 | 61.055 | 61.055 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094974 | 0.094974 | 0.094974 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.57287 | 0.57287 | 0.57287 | 0.0 | 0.93 Other | | 0.07776 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285472 ave 285472 max 285472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285472 Ave neighs/atom = 35.684 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -26860.911 -26860.911 -27142.634 -27142.634 272.4725 272.4725 139279.93 139279.93 -262.08032 -262.08032 4000 -26872.49 -26872.49 -27146.969 -27146.969 265.46569 265.46569 139254.03 139254.03 -140.2398 -140.2398 Loop time of 56.7462 on 1 procs for 1000 steps with 8000 atoms Performance: 1.523 ns/day, 15.763 hours/ns, 17.622 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 | 55.959 | 55.959 | 55.959 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.20 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.6327 | 0.6327 | 0.6327 | 0.0 | 1.11 Other | | 0.03882 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285224 ave 285224 max 285224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285224 Ave neighs/atom = 35.653 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -26872.49 -26872.49 -27146.969 -27146.969 265.46569 265.46569 139254.03 139254.03 -140.2398 -140.2398 5000 -26866.155 -26866.155 -27146.397 -27146.397 271.04041 271.04041 139231.4 139231.4 12.182022 12.182022 Loop time of 60.1366 on 1 procs for 1000 steps with 8000 atoms Performance: 1.437 ns/day, 16.705 hours/ns, 16.629 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threadsds MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.995 | 57.995 | 57.995 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095646 | 0.095646 | 0.095646 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53477 | 0.53477 | 0.53477 | 0.0 | 0.91 Other | | 0.05992 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287310 ave 287310 max 287310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287310 Ave neighs/atom = 35.9138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.089494974741, Press = -286.495798237343 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -26738.521 -26738.521 -27089.742 -27089.742 339.6882 339.6882 139206.55 139206.55 924.52315 924.52315 6000 -26741.527 -26741.527 -27071.316 -27071.316 318.95993 318.95993 139502.22 139502.22 -1360.7279 -1360.7279 Loop time of 56.5202 on 1 procs for 1000 steps with 8000 atoms Performance: 1.529 ns/day, 15.700 hours/ns, 17.693 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.782 | 55.782 | 55.782 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096743 | 0.096743 | 0.096743 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5435 | 0.5435 | 0.5435 | 0.0 | 0.96 Other | | 0.09839 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287646 ave 287646 max 287646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287646 Ave neighs/atom = 35.9558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824619841874, Press = 24.6034211743601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -26741.527 -26741.527 -27071.316 -27071.316 318.95993 318.95993 139502.22 139502.22 -1360.7279 -1360.7279 7000 -26746.666 -26746.666 -27095.285 -27095.285 337.17107 337.17107 139353.06 139353.06 20.112129 20.112129 Loop time of 56.1273 on 1 procs for 1000 steps with 8000 atoms Performance: 1.539 ns/day, 15.591 hours/ns, 17.817 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.431 | 55.431 | 55.431 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076582 | 0.076582 | 0.076582 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52251 | 0.52251 | 0.52251 | 0.0 | 0.93 Other | | 0.09728 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287846 ave 287846 max 287846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287846 Ave neighs/atom = 35.9808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310521760918, Press = -17.5735820668874 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -26746.666 -26746.666 -27095.285 -27095.285 337.17107 337.17107 139353.06 139353.06 20.112129 20.112129 8000 -26735.114 -26735.114 -27081.969 -27081.969 335.46548 335.46548 139279.5 139279.5 359.06168 359.06168 Loop time of 59.5696 on 1 procs for 1000 steps with 8000 atoms Performance: 1.450 ns/day, 16.547 hours/ns, 16.787 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.849 | 58.849 | 58.849 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50437 | 0.50437 | 0.50437 | 0.0 | 0.85 Other | | 0.05872 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287118 ave 287118 max 287118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287118 Ave neighs/atom = 35.8897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076253005704, Press = -3.04621564048088 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -26735.114 -26735.114 -27081.969 -27081.969 335.46548 335.46548 139279.5 139279.5 359.06168 359.06168 9000 -26749.23 -26749.23 -27079.352 -27079.352 319.28167 319.28167 139397.43 139397.43 -516.66486 -516.66486 Loop time of 55.1518 on 1 procs for 1000 steps with 8000 atoms Performance: 1.567 ns/day, 15.320 hours/ns, 18.132 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.482 | 54.482 | 54.482 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096568 | 0.096568 | 0.096568 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50468 | 0.50468 | 0.50468 | 0.0 | 0.92 Other | | 0.06823 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287650 ave 287650 max 287650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287650 Ave neighs/atom = 35.9562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123262695779, Press = -1.78022290547829 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -26749.23 -26749.23 -27079.352 -27079.352 319.28167 319.28167 139397.43 139397.43 -516.66486 -516.66486 10000 -26736.152 -26736.152 -27088.77149.348 275.65156 275.65156 139242.13 139242.13 37.601992 37.601992 Loop time of 52.9179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.633 ns/day, 14.699 hours/ns, 18.897 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.237 | 52.237 | 52.237 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.50455 | 0.50455 | 0.50455 | 0.0 | 0.95 Other | | 0.05902 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285556 ave 285556 max 285556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285556 Ave neighs/atom = 35.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222466854331, Press = 1.29101060778953 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -26864.338 -26864.338 -27149.348 -27149.348 275.65156 275.65156 139242.13 139242.13 37.601992 37.601992 11000 -26870.054 -26870.054 -27146.17 -27146.17 267.04911 267.04911 139396.77 139396.77 -1200.3023 -1200.3023 Loop time of 57.4481 on 1 procs for 1000 steps with 8000 atoms Performance: 1.504 ns/day, 15.958 hours/ns, 17.407 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.66 | 56.66 | 56.66 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.57358 | 0.57358 | 0.57358 | 0.0 | 1.00 Other | | 0.09883 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285554 ave 285554 max 285554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285554 Ave neighs/atom = 35.6942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.101111152626, Press = -1.37198042689023 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -26870.054 -26870.054 -27146.17 -27146.17 267.04911 267.04911 139396.77 139396.77 -1200.3023 -1200.3023 12000 -26863.607 -26863.607 -27149.774 -27149.774 276.77041 276.77041 139342.71 139342.71 -645.64215 -645.64215 Loop time of 58.1321 on 1 procs for 1000 steps with 8000 atoms Performance: 1.486 ns/day, 16.148 hours/ns, 17.202 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.49 | 57.49 | 57.49 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074781 | 0.074781 | 0.074781 | 0.0 | 0.13 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.52953 | 0.52953 | 0.52 | 0.0 | 0.97 Other | | 0.03695 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284664 ave 284664 max 284664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284664 Ave neighs/atom = 35.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096304857413, Press = 0.695904812258985 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -26907.043 -26907.043 -27170.049 -27170.049 254.36965 254.36965 139100.4 139100.4 886.67621 886.67621 13000 -26909.374 -26909.374 -27172.026 -27172.026 254.02735 254.02735 139141.62 139141.62 493.78494 493.78494 Loop time of 54.3834 on 1 procs for 1000 steps with 8000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.388 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.579 | 53.579 | 53.579 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094624 | 0.094624 | 0.094624 | 0.0 | 0.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.61463 | 0.61463 | 0.61463 | 0.0 | 1.13 Other | | 0.09559 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284572 ave 284572 max 284572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284572 Ave neighs/atom = 35.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997034866738, Press = 2.45704438479105 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -26909.374 -26909.374 -27172.026 -27172.026 254.02735 254.02735 139141.62 139141.62 493.78494 493.78494 14000 -26909.167 -26909.167 -27170.267 -27170.267 252.52591 252.52591 139130.44 139130.44 636.3777 636.3777 Loop time of 53.3374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.620 ns/day, 14.816 hours/ns, 18.749 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.712 | 52.712 | 52.712 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056475 | 0.056475 | 0.056475 | 0.0 | 0.11 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.53114 | 0.53114 | 0.53114 | 0.0 | 1.00 Other | | 0.03783 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284830 ave 284830 max 284830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284830 Ave neighs/atom = 35.6037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028843064974, Press = 3.13625738109143 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -26909.167 -26909.167 -27170.267 -27170.267 252.52591 252.52591 139130.44 139130.44 636.3777 636.3777 15000 -26913.508 -26913.508 -27170.359 -27170.359 248.41688 248.41688 139266.45 139266.45 -436.158 -436.158 Loop time of 55.6088 on 1 procs for 1000 steps with 8000 atoms Performance: 1.554 ns/day, 15.447 hours/ns, 17.983 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.914 | 54.914 | 54.914 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095595 | 0.095595 | 0.095595 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5614 | 0.5614 | 0.5614 | 0.0 | 1.01 Other | | 0.03782 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284668 ave 284668 max 284668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284668 Ave neighs/atom = 35.5835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.058700404056, Press = 1.2756143304414 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -26913.508 -26913.508 -27170.359 -27170.359 248.41688 248.41688 139266.45 139266.45 -436.158 -436.158 16000 -26907.561 -26907.561 -27165.058 -27165.058 249.04158 249.04158 139340.44 139340.44 -949.47691 -949.47691 Loop time of 52.831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.635 ns/day, 14.675 hours/ns, 18.928 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 | 52.098 | 52.098 | 52.098 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6003 | 0.6003 | 0.6003 | 0.0 | 1.14 Other | | 0.05728 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284394 ave 284394 max 284394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284394 Ave neighs/atom = 35.5493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042304380918, Press = 1.03455275709887 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -26907.561 -26907.561 -27165.058 -27165.058 249.04158 249.04158 139340.44 139340.44 -949.47691 -949.47691 17000 -26914.836 -26914.836 -27173.29 -27173.29 249.96744 249.96744 139220.91 139220.91 -114.49476 -114.49476 Loop time of 53.03 on 1 procs for 1000 steps with 8000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.321 | 52.321 | 52.321 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076273 | 0.076273 | 0.076273 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51388 | 0.51388 | 0.51388 | 0.0 | 0.97 Other | | 0.1183 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284338 ave 284338 max 284338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284338 Ave neighs/atom = 35.5423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960963013051, Press = -1.42891512612501 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -26914.836 -26914.836 -27173.29 -27173.29 249.96744 249.96744 139220.91 139220.91 -114.49476 -114.49476 18000 -26915.687 -26915.687 -27169.486 -27169.486 245.46486 245.46486 139104.02 139104.02 702.69609 702.69609 Loop time of 52.4559 on 1 procs for 1000 steps with 8000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.064 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 | 51.772 | 51.772 | 51.772 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075335 | 0.075335 | 0.075335 | 0.0 | 0.14 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.55069 | 0.55069 | 0.55069 | 0.0 | 1.05 Other | | 0.05788 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284548 ave 284548 max 284548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284548 Ave neighs/atom = 35.5685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921553649814, Press = -0.704545815182907 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -26915.687 -26915.687 -27169.486 -27169.486 245.46486 245.46486 139104.02 139104.02 702.69609 702.69609 19000 -26909.119 -26909.119 -27166.387 -27166.387 248.82077 248.82077 139169.76 139169.76 270.93682 270.93682 Loop time of 53.4461 on 1 procs for 1000 steps with 8000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.710 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.77 | 52.77 | 52.77 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095866 | 0.095866 | 0.095866 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50187 | 0.50187 | 0.50187 | 0.0 | 0.94 Other | | 0.07836 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285110 ave 285110 max 285110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285110 Ave neighs/atom = 35.6388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910295452773, Press = 1.67778561330256 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -26909.119 -26909.119 -27166.387 -27166.387 248.82077 248.82077 139169.76 139169.76 270.93682 270.93682 20000 -26908.461 -26908.461 -27173.008 -27173.008 255.8597 255.8597 139240.96 139240.96 -215.9192 -215.9192 Loop time of 51.0694 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.581 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.389 | 50.389 | 50.389 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076548 | 0.076548 | 0.076548 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.52532 | 0.52532 | 0.52532 | 0.0 | 1.03 Other | | 0.0781 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285098 ave 285098 max 285098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285098 Ave neighs/atom = 35.6373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892035382394, Press = 1.5928722923715 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -26908.461 -26908.461 -27173.008 -27173.008 255.8597 255.8597 139240.96 139240.96 -215.9192 -215.9192 21000 -26904.848 -26904.848 -27176.767 -27176.767 262.98982 262.98982 139201.15 139201.15 262.89162 262.89162 Loop time of 52.9768 on 1 procs for 1000 steps with 8000 atoms Performance: 1.631 ns/day, 14.716 hours/ns, 18.876 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 | 52.36 | 52.36 | 52.36 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4261 | 0.4261 | 0.4261 | 0.0 | 0.80 Other | | 0.07843 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284378 ave 284378 max 284378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284378 Ave neighs/atom = 35.5472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889889933335, Press = 1.15472072321961 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -26904.848 -26904.848 -27176.767 -27176.767 262.98982 262.98982 139201.15 139201.15 262.89162 262.89162 22000 -26910.68 -26910.68 -27176.062 -27176.062 256.66698 256.66698 139189.76 139189.76 198.10144 198.10144 Loop time of 52.0205 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.450 hours/ns, 19.223 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.361 | 51.361 | 51.361 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096079 | 0.096079 | 0.096079 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.52549 | 0.52549 | 0.52549 | 0.0 | 1.01 Other | | 0.03828 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284046 ave 284046 max 284046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284046 Ave neighs/atom = 35.5057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882852626403, Press = 2.10388023990512 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -26910.68 -26910.68 -27176.062 -27176.062 256.66698 256.66698 139189.76 139189.76 198.10144 198.10144 23000 -26909.484 -26909.484 -27171.397 -27171.397 253.31205 253.31205 139375.48 139375.48 -1117.2332 -1117.2332 Loop time of 48.107 on 1 procs for 1000 steps with 8000 atoms Performance: 1.796 ns/day, 13.363 hours/ns, 20.787 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.45 | 47.45 | 47.45 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055209 | 0.055209 | 0.055209 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5442 | 0.5442 | 0.5442 | 0.0 | 1.13 Other | | 0.05777 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284304 ave 284304 max 284304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284304 Ave neighs/atom = 35.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832139485699, Press = 1.41746663174129 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -26909.484 -26909.484 -27171.397 -27171.397 253.31205 253.31205 139375.48 139375.48 -1117.2332 -1117.2332 24000 -26915.911 -26915.911 -27172.867 -27172.867 248.51813 248.51813 139298.63 139298.63 -640.6059 -640.6059 Loop time of 52.8049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.636 ns/day, 14.668 hours/ns, 18.938 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.072 | 52.072 | 52.072 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52882 | 0.52882 | 0.52882 | 0.0 | 1.00 Other | | 0.0778 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283824 ave 283824 max 283824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283824 Ave neighs/atom = 35.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82510439048, Press = 0.516315328547241 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -26915.911 -26915.911 -27172.867 -27172.867 248.51813 248.51813 139298.63 139298.63 -640.6059 -640.6059 25000 -26909.249 -26909.249 -27172.655 -27172.655 254.75694 254.75694 139221.89 139221.89 -3.0771246 -3.0771246 Loop time of 51.5998 on 1 procs for 1000 steps with 8000 atoms Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.941 | 50.941 | 50.941 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076477 | 0.076477 | 0.076477 | 0.0 | 0.15 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.46341 | 0.46341 | 0.46341 | 0.0 | 0.90 Other | | 0.1189 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284302 ave 284302 max 284302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284302 Ave neighs/atom = 35.5378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777527704639, Press = 0.602081633371921 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -26909.249 -26909.249 -27172.655 -27172.655 254.75694 254.75694 139221.89 139221.89 -3.0771246 -3.0771246 26000 -26909.786 -26909.786 -27174.15 -27174.15 255.68298 255.68298 139220.07 139220.07 -39.168752 -39.168752 Loop time of 51.7374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.670 ns/day, 14.372 hours/ns, 19.328 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.027 | 51.027 | 51.027 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46414 | 0.46414 | 0.46414 | 0.0 | 0.90 Other | | 0.09889 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284252 ave 284252 max 284252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284252 Ave neighs/atom = 35.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792537197778, Press = -0.298784563682456 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -26909.786 -26909.786 -27174.15 -27174.15 255.68298 255.68298 139220.07 139220.07 -39.168752 -39.168752 27000 -26911.755 -26911.755 -27170.736 -27170.736 250.47625 250.47625 139134.23 139134.23 567.46299 567.46299 Loop time of 54.4354 on 1 procs for 1000 steps with 8000 atoms Performance: 1.587 ns/day, 15.121 hours/ns, 18.370 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.747 | 53.747 | 53.747 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076418 | 0.076418 | 0.076418 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55318 | 0.55318 | 0.55318 | 0.0 | 1.02 Other | | 0.0583 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284236 ave 284236 max 284236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284236 Ave neighs/atom = 35.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777507224226, Press = 0.492847320198119 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -26911.755 -26911.755 -27170.736 -27170.736 250.47625 250.47625 139134.23 139134.23 567.46299 567.46299 28000 -26905.823 -26905.823 -27170.742 -27170.742 256.21998 256.21998 139129.1 139129.1 670.92696 670.92696 Loop time of 54.4618 on 1 procs for 1000 steps with 8000 atoms Performance: 1.586 ns/day, 15.128 hours/ns, 18.362 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.624 | 53.624 | 53.624 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.62248 | 0.62248 | 0.62248 | 0.0 | 1.14 Other | | 0.03879 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284750 ave 284750 max 284750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284750 Ave neighs/atom = 35.5938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841136737348, Press = 2.33092492198417 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -26905.823 -26905.823 -27170.742 -27170.742 256.21998 256.21998 139129.1 139129.1 670.92696 670.92696 29000 -26905.951 -26905.951 -27168.592 -27168.592 254.01617 254.01617 139273.33 139273.33 -455.73929 -455.73929 Loop time of 52.1734 on 1 procs for 1000 steps with 8000 atoms Performance: 1.656 ns/day, 14.493 hours/ns, 19.167 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.529 | 51.529 | 51.529 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.45178 | 0.45178 | 0.45178 | 0.0 | 0.87 Other | | 0.0386 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284598 ave 284598 max 284598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284598 Ave neighs/atom = 35.5748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851269708227, Press = 1.18371371571372 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -26905.951 -26905.951 -27168.592 -27168.592 254.01617 254.01617 139273.33 139273.33 -455.73929 -455.73929 30000 -26912.799 -26912.799 -27174.67 -27174.67 253.27189 253.27189 139246.11 139246.11 -202.36618 -202.36618 Loop time of 51.9938 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.328 | 51.328 | 51.328 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055171 | 0.055171 | 0.055171 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57214 | 0.57214 | 0.57214 | 0.0 | 1.10 Other | | 0.03798 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284552 ave 284552 max 284552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284552 Ave neighs/atom = 35.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869579627895, Press = 0.349495512953125 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -26912.799 -26912.799 -27174.67 -27174.67 253.27189 253.27189 139246.11 139246.11 -202.36618 -202.36618 31000 -26907.187 -26907.187 -27170.51 -27170.51 254.67678 254.67678 139277.68 139277.68 -418.27533 -418.27533 Loop time of 49.6649 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.796 hours/ns, 20.135 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.885 | 48.885 | 48.885 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11626 | 0.11626 | 0.11626 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.6053 | 0.6053 | 0.6053 | 0.0 | 1.22 Other | | 0.05848 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284186 ave 284186 max 284186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284186 Ave neighs/atom = 35.5232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.85864068139, Press = 0.5497599191766 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -26907.187 -26907.187 -27170.51 -27170.51 254.67678 254.67678 139277.68 139277.68 -418.27533 -418.27533 32000 -26906.057 -26906.057 -27168.091 -27168.091 253.43045 253.43045 139278.76 139278.76 -511.19468 -511.19468 Loop time of 55.182 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.328 hours/ns, 18.122 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.404 | 54.404 | 54.404 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58279 | 0.58279 | 0.58279 | 0.0 | 1.06 Other | | 0.05854 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284272 ave 284272 max 284272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284272 Ave neighs/atom = 35.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87159112845, Press = 0.057774053864349 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -26906.057 -26906.057 -27168.091 -27168.091 253.43045 253.43045 139278.76 139278.76 -511.19468 -511.19468 33000 -26910.712 -26910.712 -27173.891 -27173.891 254.53619 254.53619 139112.68 139112.68 732.54697 732.54697 Loop time of 52.3138 on 1 procs for 1000 steps with 8000 atoms Performance: 1.652 ns/day, 14.532 hours/ns, 19.115 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.577 | 51.577 | 51.577 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095911 | 0.095911 | 0.095911 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60384 | 0.60384 | 0.60384 | 0.0 | 1.15 Other | | 0.03734 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284602 ave 284602 max 284602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284602 Ave neighs/atom = 35.5752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916317084731, Press = -0.108847214831575 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -26910.712 -26910.712 -27173.891 -27173.891 254.53619 254.53619 139112.68 139112.68 732.54697 732.54697 34000 -26908.452 -26908.452 -27171.637 -27171.637 254.54301 254.54301 139082.14 139082.14 971.89588 971.89588 Loop time of 51.8773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.665 ns/day, 14.410 hours/ns, 19.276 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.101 | 51.101 | 51.101 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.58193 | 0.58193 | 0.58193 | 0.0 | 1.12 Other | | 0.07795 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284668 ave 284668 max 284668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284668 Ave neighs/atom = 35.5835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931036739256, Press = 0.797317370060714 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -26908.452 -26908.452 -27171.637 -27171.637 254.54301 254.54301 139082.14 139082.14 971.89588 971.89588 35000 -26915.622 -26915.622 -27173.154 -27173.154 249.07573 249.07573 139165.77 139165.77 303.80189 303.80189 Loop time of 50.7308 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.092 hours/ns, 19.712 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.981 | 49.981 | 49.981 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096859 | 0.096859 | 0.096859 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55438 | 0.55438 | 0.55438 | 0.0 | 1.09 Other | | 0.09886 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284840 ave 284840 max 284840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284840 Ave neighs/atom = 35.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91637648415, Press = 0.700898819849067 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -26915.622 -26915.622 -27173.154 -27173.154 249.07573 249.07573 139165.77 139165.77 303.80189 303.80189 36000 -26909.281 -26909.281 -27171.968 -27171.968 254.06164 254.06164 139220.89 139220.89 -8.5714176 -8.5714176 Loop time of 45.0459 on 1 procs for 1000 steps with 8000 atoms Performance: 1.918 ns/day, 12.513 hours/ns, 22.200 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.381 | 44.381 | 44.381 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11781 | 0.11781 | 0.11781 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50856 | 0.50856 | 0.50856 | 0.0 | 1.13 Other | | 0.03875 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284644 ave 284644 max 284644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284644 Ave neighs/atom = 35.5805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910067502511, Press = 0.807893297615569 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -26909.281 -26909.281 -27171.968 -27171.968 254.06164 254.06164 139220.89 139220.89 -8.5714176 -8.5714176 37000 -26902.582 -26902.582 -27167.66 -27167.66 256.37343 256.37343 139229.99 139229.99 -43.923614 -43.923614 Loop time of 45.6502 on 1 procs for 1000 steps with 8000 atoms Performance: 1.893 ns/day, 12.681 hours/ns, 21.906 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.046 | 45.046 | 45.046 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098319 | 0.098319 | 0.098319 | 0.0 | 0.22 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.42625 | 0.42625 | 0.42625 | 0.0 | 0.93 Other | | 0.07999 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284478 ave 284478 max 284478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284478 Ave neighs/atom = 35.5598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932590192168, Press = 0.680110729334013 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -26902.582 -26902.582 -27167.66 -27167.66 256.37343 256.37343 139229.99 139229.99 -43.923614 -43.923614 38000 -26912.345 -26912.345 -27172.437 -27172.437 251.55074 251.55074 139275.49 139275.49 -417.52014 -417.52014 Loop time of 47.0403 on 1 procs for 1000 steps with 8000 atoms Performance: 1.837 ns/day, 13.067 hours/ns, 21.258 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.378 | 46.378 | 46.378 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077983 | 0.077983 | 0.077983 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.54515 | 0.54515 | 0.54515 | 0.0 | 1.16 Other | | 0.03957 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284678 ave 284678 max 284678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284678 Ave neighs/atom = 35.5847 Neighbor list builds = 0 Dangerous builds = 0 139213.736977038 LAMMPS calculation completed