LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47437.9270158353 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47437.927 47437.927 3179.1711 3179.1711 1000 -13867.232 -13867.232 -14007.82 -14007.82 271.97679 271.97679 48112.105 48112.105 543.42572 543.42572 Loop time of 83.7621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.267 hours/ns, 11.939 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.551 | 83.551 | 83.551 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037515 | 0.037515 | 0.037515 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.19 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13867.232 -13867.232 -14007.82 -14007.82 271.97679 271.97679 48112.105 48112.105 543.42572 543.42572 2000 -13879.377 -13879.377 -14017.028 -14017.028 266.29485 266.29485 48085.192 48085.192 167.60693 167.60693 Loop time of 90.2315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.064 hours/ns, 11.083 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.997 | 89.997 | 89.997 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 0.04 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.17 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310038.0 ave 310038 max 310038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310038 Ave neighs/atom = 77.509500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13838.239 -13838.239 -13995.876 -13995.876 304.96039 304.96039 48186.653 48186.653 22.503366 22.503366 3000 -13828.576 -13828.576 -13993.293 -13993.293 318.65727 318.65727 48206.731 48206.731 115.81316 115.81316 Loop time of 89.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.831 hours/ns, 11.187 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.068 | 89.068 | 89.068 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057935 | 0.057935 | 0.057935 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2448 | 0.2448 | 0.2448 | 0.0 | 0.27 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310400.0 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.600000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13828.576 -13828.576 -13993.293 -13993.293 318.65727 318.65727 48206.731 48206.731 115.81316 115.81316 4000 -13837.557 -13837.557 -13996.144 -13996.144 306.79565 306.79565 48188.525 48188.525 -18.386881 -18.386881 Loop time of 89.9666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.991 hours/ns, 11.115 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.752 | 89.752 | 89.752 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 0.04 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.18 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310266.0 ave 310266 max 310266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310266 Ave neighs/atom = 77.566500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13837.557 -13837.557 -13996.144 -13996.144 306.79565 287.02322 48125.739 48125.739 420.96345 420.96345 5000 -13852.098 -13852.098 -14003.529 -14003.529 292.95504 292.95504 48179.04 48179.04 -811.35925 -811.35925 Loop time of 90.5771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.160 hours/ns, 11.040 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.292 | 90.292 | 90.292 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.23 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310696.0 ave 310696 max 310696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310696 Ave neighs/atom = 77.674000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 298.706689091202, Press = -222.99140872695 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13852.098 -13852.098 -14003.529 -14003.529 292.95504 292.95504 48179.04 48179.04 -811.35925 -811.35925 6000 -13854.037 -13854.037 -14006.808 -14006.808 295.54544 295.54544 48051.264 48051.264 2676.7337 2676.7337 Loop time of 89.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.841 hours/ns, 11.182 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.147 | 89.147 | 89.147 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039501 | 0.039501 | 0.039501 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2213 | 0.2213 | 0.2213 | 0.0 | 0.25 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310396.0 ave 310396 max 310396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310396 Ave neighs/atom = 77.599000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985626704186, Press = 18.0973140557949 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13854.037 -13854.037 -14006.808 -14006.808 295.54544 295.54544 48051.264 48051.264 2676.7337 2676.7337 7000 -13855.946 -13855.946 -14007.559 -14007.559 293.30511 293.30511 48194.429 48194.429 -1516.0071 -1516.0071 Loop time of 87.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.229 hours/ns, 11.465 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.926 | 86.926 | 86.926 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.23 Other | | 0.05825 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310878.0 ave 310878 max 310878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310878 Ave neighs/atom = 77.719500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342703473429, Press = -21.3740497804627 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13855.946 -13855.946 -14007.559 -14007.559 293.30511 293.30511 48194.429 48194.429 -1516.0071 -1516.0071 8000 -13849.538 -13849.538 -14003.558 -14003.558 297.96227 297.96227 48153.469 48153.469 130.49456 130.49456 Loop time of 85.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.839 hours/ns, 11.652 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.55 | 85.55 | 85.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071999 | 0.071999 | 0.071999 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.21 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310690.0 ave 310690 max 310690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310690 Ave neighs/atom = 77.672500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.310651915472, Press = 3.51690176696375 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13849.538 -13849.538 -14003.558 -14003.558 297.96227 297.96227 48153.469 48153.469 130.49456 130.49456 9000 -13852.758 -13852.758 -14006.164 -14006.164 296.77349 296.77349 48136.71 48136.71 364.29712 364.29712 Loop time of 88.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.595 hours/ns, 11.294 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.206 | 88.206 | 88.206 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057581 | 0.057581 | 0.057581 | 0.0 | 0.07 Output | 0.0001183 | 0.0001183 | 0.0001183 | 0.0 | 0.00 Modify | 0.25817 | 0.25817 | 0.25817 | 0.0 | 0.29 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 m Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310096.0 ave 310096 max 310096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310096 Ave neighs/atom = 77.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.653561769653, Press = -5.65758672050362 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13834.395 -13834.395 -13997.388 -13997.388 315.31919 315.31919 48161.911 48161.911 812.39344 812.39344 10000 -13826.69 -13826.69 -13993.455 -13993.455 322.61782 322.61782 48202.547 48202.547 213.25895 213.25895 Loop time of 90.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.071 hours/ns, 11.080 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.923 | 89.923 | 89.923 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.23587 | 0.23587 | 0.23587 | 0.0 | 0.26 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310420.0 ave 310420 max 310420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310420 Ave neighs/atom = 77.605000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.759068970282, Press = 12.3255016416531 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13826.69 -13826.69 -13993.455 -13993.455 322.61782 322.61782 48202.547 48202.547 213.25895 213.25895 11000 -13833.464 -13833.464 -13994.358 -13994.358 311.26012 311.26012 48226.43 48226.43 -829.51764 -829.51764 Loop time of 87.4975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.305 hours/ns, 11.429 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.258 | 87.258 | 87.258 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.21 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310294.0 ave 310294 max 310294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310294 Ave neighs/atom = 77.573500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.676468817941, Press = 2.08201373673724 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.3 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13817.603 -13817.603 -13986.431 -13986.431 326.61001 326.61001 48239.005 48239.005 -186.76253 -186.76253 12000 -13813.936 -13813.936 -13984.087 -13984.087 329.1678 329.1678 48281.224 48281.224 -1034.2923 -1034.2923 Loop time of 91.1063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.307 hours/ns, 10.976 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.862 | 90.862 | 90.862 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042358 | 0.042358 | 0.042358 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.20 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310028.0 ave 310028 max 310028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310028 Ave neighs/atom = 77.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971309188353, Press = 0.732969677919368 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13813.936 -13813.936 -13984.087 -13984.087 329.1678 329.1678 48281.224 48281.224 -1034.2923 -1034.2923 13000 -13811.963 -13811.963 -13983.712 -13983.712 332.25924 332.25924 48268.617 48268.617 -501.88072 -501.88072 Loop time of 90.4422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.123 hours/ns, 11.057 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.167 | 90.167 | 90.167 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057589 | 0.057589 | 0.057589 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.19956 | 0.19956 | 0.19956 | 0.0 | 0.22 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309870.0 ave 309870 max 309870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309870 Ave neighs/atom = 77.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856240455356, Press = -3.835520414473 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13811.963 -13811.963 -13983.712 -13983.712 332.25924 332.25924 48268.617 48268.617 -501.88072 -501.88072 14000 -13818.924 -13818.924 -13988.883 -13988.883 328.79811 328.79811 48172.906 48172.906 1419.8089 1419.8089 Loop time of 91.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.344 hours/ns, 10.960 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.922 | 90.922 | 90.922 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.26146 | 0.26146 | 0.26146 | 0.0 | 0.29 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310042.0 ave 310042 max 310042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310042 Ave neighs/atom = 77.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634610891016, Press = -3.63034762435541 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13818.924 -13818.924 -13988.883 -13988.883 328.79811 328.79811 48172.906 48172.906 1419.8089 1419.8089 15000 -13812.479 -13812.479 -13983.818 -13983.818 331.46701 331.46701 48180.913 48180.913 1853.3037 1853.3037 Loop time of 85.6484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.791 hours/ns, 11.676 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.367 | 85.367 | 85.367 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22589 | 0.22589 | 0.22589 | 0.0 | 0.26 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310210.0 ave 310210 max 310210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310210 Ave neighs/atom = 77.552500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.589878421109, Press = 4.63904967379019 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13812.479 -13812.479 -13983.818 -13983.818 331.46701 331.46701 48180.913 48180.913 1853.3037 1853.3037 16000 -13810.55 -13810.55 -13984.886 -13984.886 337.26573 337.26573 48257.293 48257.293 -357.86647 -357.86647 Loop time of 90.8962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.249 hours/ns, 11.002 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.672 | 90.672 | 90.672 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045606 | 0.045606 | 0.045606 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.18 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309980.0 ave 309980 max 309980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309980 Ave neighs/atom = 77.495000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686192837666, Press = 3.66085620761639 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13810.55 -13810.55 -13984.886 -13984.886 337.26573 337.26573 48257.293 48257.293 -357.86647 -357.86647 17000 -13809.278 -13809.278 -13984.878 -13984.878 339.70981 339.70981 48264.344 48264.344 -637.84331 -637.84331 Loop time of 87.9069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.419 hours/ns, 11.376 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.65 | 87.65 | 87.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.20155 | 0.20155 | 0.20155 | 0.0 | 0.23 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309966.0 ave 309966 max 309966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309966 Ave neighs/atom = 77.491500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73598307305, Press = 0.868292537997721 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13809.278 -13809.278 -13984.878 -13984.878 339.70981 339.70981 48264.344 48264.344 -637.84331 -637.84331 18000 -13812.778 -13812.778 -13982.629 -13982.629 328.58825 328.58825 48231.616 48231.616 498.16438 498.16438 Loop time of 89.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.751 hours/ns, 11.223 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.858 | 88.858 | 88.858 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 0.04 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.18893 | 0.18893 | 0.18893 | 0.0 | 0.21 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309802.0 ave 309802 max 309802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309802 Ave neighs/atom = 77.450500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93188756499289, Press = 3.566976297588 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13838.386 -13838.386 -14001.814 -14001.814 316.16201 316.16201 48132.376 48132.376 1091.4608 1091.4608 19000 -13832.202 -13832.202 -13995.572 -13995.572 316.05122 316.05122 48261.184 48261.184 -1925.6015 -1925.6015 Loop time of 92.5075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.697 hours/ns, 10.810 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.186 | 92.186 | 92.186 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097838 | 0.097838 | 0.097838 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20526 | 0.20526 | 0.20526 | 0.0 | 0.22 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572.0 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069377785921, Press = 1.7773073403315 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13832.202 -13832.202 -13995.572 -13995.572 316.05122 316.05122 48261.184 48261.184 -1925.6015 -1925.6015 20000 -13837.342 -13837.342 -13998.756 -13998.756 312.26553 312.26553 48155.646 48155.646 766.75208 766.75208 Loop time of 89.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.811 hours/ns, 11.196 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.035 | 89.035 | 89.035 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044377 | 0.044377 | 0.044377 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.22194 | 0.22194 | 0.22194 | 0.0 | 0.25 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310252.0 ave 310252 max 310252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310252 Ave neighs/atom = 77.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020583570401, Press = -0.954968342523407 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13837.342 -13837.342 -13998.756 -13998.756 312.26553 312.26553 48155.646 48155.646 766.75208 766.75208 21000 -13833.736 -13833.736 -13997.271 -13997.271 316.36808 316.36808 48165.189 48165.189 661.99027 661.99027 Loop time of 88.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.531 hours/ns, 11.323 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.055 | 88.055 | 88.055 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058417 | 0.058417 | 0.058417 | 0.0 | 0.07 Output | 5.68e-05 | 5.68e-05 | 5.68e-05 | 0.0 | 0.00 Modify | 0.18149 | 0.18149 | 0.18149 | 0.0 | 0.21 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.126889671941, Press = 2.87768419248726 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13833.736 -13833.736 -13997.271 -13997.271 316.36808 316.36808 48165.189 48165.189 661.99027 661.99027 22000 -13836.82 -13836.82 -13997.232 -13997.232 310.32798 310.32798 48224.428 48224.428 -1107.965 -1107.965 Loop time of 88.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.480 hours/ns, 11.347 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.821 | 87.821 | 87.821 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058348 | 0.058348 | 0.058348 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.23086 | 0.23086 | 0.23086 | 0.0 | 0.26 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310432.0 ave 310432 max 310432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310432 Ave neighs/atom = 77.608000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185805806255, Press = 0.378354418937865 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.82 -13836.82 -13997.232 -13997.232 310.32798 310.32798 48224.428 48224.428 -1107.965 -1107.965 23000 -13831.824 -13831.824 -13993.902 -13993.902 313.55086 313.55086 48145.144 48145.144 1638.2156 1638.2156 Loop time of 90.3194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.089 hours/ns, 11.072 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.006 | 90.006 | 90.006 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038615 | 0.038615 | 0.038615 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 0.26 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310246.0 ave 310246 max 310246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310246 Ave neighs/atom = 77.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141860194558, Press = -0.961801617677602 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13831.824 -13831.824 -13993.902 -13993.902 313.55086 313.55086 48145.144 48145.144 1638.2156 1638.2156 24000 -13838.446 -13838.446 -13997.53 -13997.53 307.75906 307.75906 48187.292 48187.292 -120.38692 -120.38692 Loop time of 92.1781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.605 hours/ns, 10.849 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.884 | 91.884 | 91.884 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078545 | 0.078545 | 0.078545 | 0.0 | 0.09 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.19705 | 0.19705 | 0.19705 | 0.0 | 0.21 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310280.0 ave 310280 max 310280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310280 Ave neighs/atom = 77.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034219931499, Press = 4.28150267599762 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13838.446 -13838.446 -13997.53 -13997.53 307.75906 307.75906 48187.292 48187.292 -120.38692 -120.38692 25000 -13832.258 -13832.258 -13993.633 -13993.633 312.19167 312.19167 48243.801 48243.801 -1303.4144 -1303.4144 Loop time of 90.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.202 hours/ns, 11.022 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.481 | 90.481 | 90.481 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039859 | 0.039859 | 0.039859 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18631 | 0.18631 | 0.18631 | 0.0 | 0.21 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310304.0 ave 310304 max 310304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310304 Ave neighs/atom = 77.576000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.998969061427, Press = -1.38500042648138 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13832.258 -13832.258 -13993.633 -13993.633 312.19167 312.19167 48243.801 48243.801 -1303.4144 -1303.4144 26000 -13837.436 -13837.436 -13997.263 -13997.263 309.19617 309.19617 48170.881 48170.881 418.02443 418.02443 Loop time of 87.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.416 hours/ns, 11.377 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.655 | 87.655 | 87.655 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039067 | 0.039067 | 0.039067 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.21 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310158.0 ave 310158 max 310158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310158 Ave neighs/atom = 77.539500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913355405088, Press = 0.79871216037157 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13837.436 -13837.436 -13997.263 -13997.263 309.19617 309.19617 48170.881 48170.881 418.02443 418.02443 27000 -13833.481 -13833.481 -13994.401 -13994.401 311.31137 311.31137 48205.656 48205.656 -256.25485 -256.25485 Loop time of 88.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.657 hours/ns, 11.265 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.542 | 88.542 | 88.542 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038246 | 0.038246 | 0.038246 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.19 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896219736971, Press = 2.04483275787674 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13833.481 -13833.3809.877 -13983.94 -13983.94 336.73507 336.73507 48347.348 48347.348 -2961.4896 -2961.4896 28000 -13809.443 -13809.443 -13986.182 -13986.182 341.91506 341.91506 48303.414 48303.414 -1892.9999 -1892.9999 Loop time of 92.5601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.711 hours/ns, 10.804 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.276 | 92.276 | 92.276 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059736 | 0.059736 | 0.059736 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20598 | 0.20598 | 0.20598 | 0.0 | 0.22 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309624.0 ave 309624 max 309624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309624 Ave neighs/atom = 77.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742569390042, Press = -2.66499946524209 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13809.443 -13809.443 -13986.182 -13986.182 341.91506 341.91506 48303.414 48303.414 -1892.9999 -1892.9999 29000 -13814.601 -13814.601 -13986.266 -13986.266 332.09803 332.09803 48216.836 48216.836 429.76793 429.76793 Loop time of 89.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.738 hours/ns, 11.229 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.756 | 88.756 | 88.756 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.22294 | 0.22294 | 0.22294 | 0.0 | 0.25 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309880.0 ave 309880 max 309880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309880 Ave neighs/atom = 77.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775992411067, Press = -0.609829817425606 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13814.601 -13814.601 -13986.266 -13986.266 332.09803 332.09803 48216.836 48216.836 429.76793 429.76793 30000 -13813.04 -13813.04 -13984.785 -13984.785 332.25183 332.25183 48223.007 48223.007 487.07473 487.07473 Loop time of 91.9697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.547 hours/ns, 10.873 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.705 | 91.705 | 91.705 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064487 | 0.064487 | 0.064487 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.20 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309982.0 ave 309982 max 309982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309982 Ave neighs/atom = 77.495500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684565767907, Press = 0.780885711058868 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13813.04 -13813.04 -13984.785 -13984.785 332.25183 332.25183 48223.007 48223.007 487.07473 487.07473 31000 -13809.243 -13809.243 -13985.036 -13985.036 340.08387 340.08387 48234.956 48234.956 199.32908 199.32908 Loop time of 89.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.762 hours/ns, 11.218 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.906 | 88.906 | 88.906 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18128 | 0.18128 | 0.18128 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309886.0 ave 309886 max 309886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309886 Ave neighs/atom = 77.471500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709480431869, Press = 1.13282182439734 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13809.243 -13809.243 -13985.036 -13985.036 340.08387 340.08387 48234.956 48234.956 199.32908 199.32908 32000 -13809.797 -13809.797 -13983.516 -13983.516 336.07249 336.07249 48260.436 48260.436 -295.93377 -295.93377 Loop time of 80.0165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.227 hours/ns, 12.497 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.762 | 79.762 | 79.762 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04115 | 0.04115 | 0.04115 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.19489 | 0.19489 | 0.19489 | 0.0 | 0.24 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309874.0 ave 309874 max 309874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309874 Ave neighs/atom = 77.468500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737225529039, Press = 1.86970036887933 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13809.797 -13809.797 -13983.516 -13983.516 336.07249 336.07249 48260.436 48260.436 -295.93377 -295.93377 33000 -13813.317 -13813.317 -13983.636 -13983.636 329.49436 329.49436 48313.769 48313.769 -1980.6637 -1980.6637 Loop time of 83.3793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.161 hours/ns, 11.993 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.162 | 83.162 | 83.162 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037699 | 0.037699 | 0.037699 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.19 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309944.0 ave 309944 max 309944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309944 Ave neighs/atom = 77.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843341548424, Press = 0.327156720173914 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13813.317 -13813.317 -13983.636 -13983.636 329.49436 329.49436 48313.769 48313.769 -1980.6637 -1980.6637 34000 -13808.073 -13808.073 -13984.405 -13984.405 341.12572 341.12572 48299.835 48299.835 -1573.2189 -1573.2189 Loop time of 82.9503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.042 hours/ns, 12.055 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.698 | 82.698 | 82.698 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1757 | 0.1757 | 0.1757 | 0.0 | 0.21 Other | | 0.03809 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309666.0 ave 309666 max 309666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309666 Ave neighs/atom = 77.416500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850189551533, Press = -1.82365773848575 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13808.073 -13808.073 -13984.405 -13984.405 341.12572 341.12572 48299.835 48299.835 -1573.2189 -1573.2189 35000 -13814.696 -13814.696 -13986.777 -13986.777 332.90303 332.90303 48206.203 48206.203 910.14561 910.14561 Loop time of 81.9854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.774 hours/ns, 12.197 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.747 | 81.747 | 81.747 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038037 | 0.038037 | 0.038037 | 0.0 | 0.05 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.18212 | 0.18212 | 0.18212 | 0.0 | 0.22 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309700.0 ave 309700 max 309700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309700 Ave neighs/atom = 77.425000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877416222288, Press = -0.98369396587906 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13814.696 -13814.696 -13986.777 -13986.777 332.90303 332.90303 48206.203 48206.203 910.14561 910.14561 36000 -13812.141 -13812.141 -13983.974 -13983.974 332.42246 332.42246 48188.251 48188.251 1587.1644 1587.1644 Loop time of 80.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.318 hours/ns, 12.446 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.108 | 80.108 | 80.108 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038017 | 0.038017 | 0.038017 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18162 | 0.18162 | 0.18162 | 0.0 | 0.23 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309992.0 ave 309992 max 309992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309992 Ave neighs/atom = 77.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861045845443, Press = 0.959194259632129 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13812.141 -13812.141 -13983.974 -13983.974 332.42246 332.42246 48188.251 48188.251 1587.1644 1587.1644 37000 -13818.931 -13818.931 -13988.261 -13988.261 327.57922 327.57922 48244.653 48244.653 -513.51064 -513.51064 Loop time of 83.276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.132 hours/ns, 12.008 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.038 | 83.038 | 83.038 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037702 | 0.037702 | 0.037702 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1822 | 0.1822 | 0.1822 | 0.0 | 0.22 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309900.0 ave 309900 max 309900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309900 Ave neighs/atom = 77.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788721717634, Press = 1.91913614938592 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13818.931 -13818.931 -13988.261 -13988.261 327.57922 327.57922 48244.653 48244.653 -513.51064 -513.51064 38000 -13807.952 -13807.952 -13982.93 -13982.93 338.50838 338.50838 48298.516 48298.516 -1306.4027 -1306.4027 Loop time of 83.397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.166 hours/ns, 11.991 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.142 | 83.142 | 83.142 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057961 | 0.057961 | 0.057961 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.21 Other | | 0.02334 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309996.0 ave 309996 max 309996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309996 Ave neighs/atom = 77.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829009840595, Press = 0.403369255758628 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13807.952 -13807.952 -13982.93 -13982.93 338.50838 338.50838 48298.516 48298.516 -1306.4027 -1306.4027 39000 -13815.661 -13815.661 -13987.167 -13987.167 331.78964 331.78964 48247.046 48247.046 -488.99443 -488.99443 Loop time of 79.7986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.166 hours/ns, 12.532 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.56 | 79.56 | 79.56 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18212 | 0.18212 | 0.18212 | 0.0 | 0.23 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309654.0 ave 309654 max 309654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309654 Ave neighs/atom = 77.413500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850224717069, Press = -0.577680615202712 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13815.661 -13815.661 -13987.167 -13987.167 331.78964 331.78964 48247.046 48247.046 -488.99443 -488.99443 40000 -13808.33 -13808.33 -13980.938 -13980.938 333.92157 333.92157 48231.983 48231.983 771.35814 771.35814 Loop time of 80.0279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.230 hours/ns, 12.496 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.81 | 79.81 | 79.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038171 | 0.038171 | 0.038171 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.20 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309804.0 ave 309804 max 309804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309804 Ave neighs/atom = 77.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835827070431, Press = 0.0778782555781311 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13808.33 -13808.33 -13980.938 -13980.938 333.92157 333.92157 48231.983 48231.983 771.35814 771.35814 41000 -13815.844 -13815.844 -13985.489 -13985.489 328.19033 328.19033 48226.691 48226.691 213.31534 213.31534 Loop time of 83.0119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.059 hours/ns, 12.046 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.755 | 82.755 | 82.755 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20078 | 0.20078 | 0.20078 | 0.0 | 0.24 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309678.0 ave 309678 max 309678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309678 Ave neighs/atom = 77.419500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824299904607, Press = 0.707834891831581 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13815.844 -13815.844 -13985.489 -13985.489 328.19033 328.19033 48226.691 48226.691 213.31534 213.31534 42000 -13808.953 -13808.953 -13980.856 -13980.856 332.55696 332.55696 48273.256 48273.256 -492.86942 -492.86942 Loop time of 82.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.859 hours/ns, 12.152 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.038 | 82.038 | 82.038 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038038 | 0.038038 | 0.038038 | 0.0 | 0.05 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.19664 | 0.19664 | 0.19664 | 0.0 | 0.24 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309716.0 ave 309716 max 309716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309716 Ave neighs/atom = 77.429000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864973306562, Press = -0.100514252803889 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13808.953 -13808.953 -13980.856 -13980.856 332.55696 332.55696 48273.256 48273.256 -492.86942 -492.86942 43000 -13819.25 -13819.25 -13990.443 -13990.443 331.18485 331.18485 48227.469 48227.469 -183.7985 -183.7985 Loop time of 80.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.463 hours/ns, 12.366 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.65 | 80.65 | 80.65 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03797 | 0.03797 | 0.03797 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.20 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309804.0 ave 309804 max 309804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309804 Ave neighs/atom = 77.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858393623624, Press = -0.728389759900203 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13819.25 -13819.25 -13990.443 -13990.443 331.18485 331.18485 48227.469 48227.469 -183.7985 -183.7985 44000 -13809.535 -13809.535 -13987.556 -13987.556 344.39493 344.39493 48215.897 48215.897 579.26558 579.26558 Loop time of 80.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.492 hours/ns, 12.350 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.713 | 80.713 | 80.713 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 0.07 Output | 5.58e-05 | 5.58e-05 | 5.58e-05 | 0.0 | 0.00 Modify | 0.18116 | 0.18116 | 0.18116 | 0.0 | 0.22 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310174.0 ave 310174 max 310174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310174 Ave neighs/atom = 77.543500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820799596648, Press = 0.570104988629233 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13809.535 -13809.535 -13987.556 -13987.556 344.39493 344.39493 48215.897 48215.897 579.26558 579.26558 45000 -13815.961 -13815.961 -13985.415 -13985.415 327.8202 327.8202 48256.194 48256.194 -493.85346 -493.85346 Loop time of 74.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.764 hours/ns, 13.378 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.516 | 74.516 | 74.516 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037787 | 0.037787 | 0.037787 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18001 | 0.18001 | 0.18001 | 0.0 | 0.24 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310140.0 ave 310140 max 310140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310140 Ave neighs/atom = 77.535000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801591206029, Press = 1.44813897053542 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13815.961 -13815.961 -13985.415 -13985.415 327.8202 327.8202 48256.194 48256.194 -493.85346 -493.85346 46000 -13809.229 -13809.229 -13982.251 -13982.251 334.72237 334.72237 48324.848 48324.848 -1951.7639 -1951.7639 Loop time of 75.0878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.858 hours/ns, 13.318 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.871 | 74.871 | 74.871 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037658 | 0.037658 | 0.037658 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.21 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309952.0 ave 309952 max 309952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309952 Ave neighs/atom = 77.488000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819672969805, Press = -0.0821720155235174 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13809.229 -13809.229 -13982.251 -13982.251 334.72237 334.72237 48324.848 48324.848 -1951.7639 -1951.7639 47000 -13813.042 -13813.042 -13983.18 -13983.18 329.1439 329.1439 48256.385 48256.385 -168.42984 -168.42984 Loop time of 75.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.038 hours/ns, 13.204 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.519 | 75.519 | 75.519 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038111 | 0.038111 | 0.038111 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16108 | 0.16108 | 0.16108 | 0.0 | 0.21 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309838.0 ave 309838 max 309838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309838 Ave neighs/atom = 77.459500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837315509268, Press = -0.751812747404372 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13813.042 -13813.042 -13983.18 -13983.18 329.1439 329.1439 48256.385 48256.385 -168.42984 -168.42984 48000 -13814.782 -13814.782 -13985.222 -13985.222 329.72806 329.72806 48217.634 48217.634 718.89957 718.89957 Loop time of 76.1949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.165 hours/ns, 13.124 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.979 | 75.979 | 75.979 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037632 | 0.037632 | 0.037632 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.21 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309982.0 ave 309982 max 309982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309982 Ave neighs/atom = 77.495500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836215995081, Press = -0.162885624816919 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13814.782 -13814.782 -13985.222 -13985.222 329.72806 329.72806 48217.634 48217.634 718.89957 718.89957 49000 -13812.497 -13812.497 -13984.524 -13984.524 332.79914 332.79914 48238.824 48238.824 174.78305 174.78305 Loop time of 74.71 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.753 hours/ns, 13.385 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.49 | 74.49 | 74.49 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037836 | 0.037836 | 0.037836 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.22 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309840.0 ave 309840 max 309840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309840 Ave neighs/atom = 77.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806523832681, Press = 0.355227423572489 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13812.497 -13812.497 -13984.524 -13984.524 332.79914 332.79914 48238.824 48238.824 174.78305 174.78305 50000 -13814.61 -13814.61 -13985.382 -13985.382 330.37161 330.37161 48248.365 48248.365 -244.37183 -244.37183 Loop time of 70.7703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.658 hours/ns, 14.130 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.557 | 70.557 | 70.557 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037356 | 0.037356 | 0.037356 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.22 Other | | 0.01776 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309936.0 ave 309936 max 309936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309936 Ave neighs/atom = 77.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804112783026, Press = 0.512444437272413 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13814.61 -13814.61 -13985.382 -13985.382 330.37161 330.37161 48248.365 48248.365 -244.37183 -244.37183 51000 -13804.341 -13804.341 -13976.7 -13976.7 333.43935 333.43935 48360.957 48360.957 -2455.8994 -2455.8994 Loop time of 71.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.774 hours/ns, 14.047 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.974 | 70.974 | 70.974 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037453 | 0.037453 | 0.037453 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.22 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309982.0 ave 309982 max 309982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309982 Ave neighs/atom = 77.495500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841810151918, Press = 0.380035006228412 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13804.341 -13804.341 -13976.7 -13976.7 333.43935 333.43935 48360.957 48360.957 -2455.8994 -2455.8994 52000 -13814.039 -13814.039 -13986.459 -13986.459 333.55653 333.55653 48251.026 48251.026 -491.85035 -491.85035 Loop time of 71.8239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.951 hours/ns, 13.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.608 | 71.608 | 71.608 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037539 | 0.037539 | 0.037539 | 0.0 | 0.05 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.22 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309344.0 ave 309344 max 309344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309344 Ave neighs/atom = 77.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869621034273, Press = -1.20066017279188 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13814.039 -13814.039 -13986.459 -13986.459 333.55653 333.55653 48251.026 48251.026 -491.85035 -491.85035 53000 -13816.576 -13816.576 -13984.369 -13984.369 324.60793 324.60793 48177.869 48177.869 1760.5672 1760.5672 Loop time of 70.8542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.682 hours/ns, 14.113 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.642 | 70.642 | 70.642 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15742 | 0.15742 | 0.15742 | 0.0 | 0.22 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309956.0 ave 309956 max 309956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309956 Ave neighs/atom = 77.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896975166669, Press = -0.308166740029437 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13816.576 -13816.576 -13984.369 -13984.369 324.60793 324.60793 48177.869 48177.869 1760.5672 1760.5672 54000 -13811.689 -13811.689 -13984.612 -13984.612 334.53148 334.53148 48232.544 48232.544 345.14399 345.14399 Loop time of 71.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.857 | 70.857 | 70.857 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 0.22 Other | | 0.01786 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309878.0 ave 309878 max 309878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309878 Ave neighs/atom = 77.469500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89364030196, Press = 0.345964534492684 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13811.689 -13811.689 -13984.612 -13984.612 334.53148 334.53148 48232.544 48232.544 345.14399 345.14399 55000 -13816.202 -13816.202 -13989.228 -13989.228 334.73117 334.73117 48249.872 48249.872 -576.339 -576.339 Loop time of 71.5201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.867 hours/ns, 13.982 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.306 | 71.306 | 71.306 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037391 | 0.037391 | 0.037391 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.22 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309884.0 ave 309884 max 309884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309884 Ave neighs/atom = 77.471000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84551592161, Press = 0.608692608543433 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13816.202 -13816.202 -13989.228 -13989.228 334.73117 334.73117 48249.872 48249.872 -576.339 -576.339 56000 -13812.913 -13812.913 -13983.729 -13983.729 330.45392 330.45392 48312.716 48312.716 -1993.8184 -1993.8184 Loop time of 71.525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.868 hours/ns, 13.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.31 | 71.31 | 71.31 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037494 | 0.037494 | 0.037494 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.22 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310102.0 ave 310102 max 310102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310102 Ave neighs/atom = 77.525500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835881053172, Press = 0.341290853152908 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13812.913 -13812.913 -13983.729 -13983.729 330.45392 330.45392 48312.716 48312.716 -1993.8184 -1993.8184 57000 -13815.708 -13815.708 -13987.268 -13987.268 331.89512 331.89512 48309.483 48309.483 -2235.733 -2235.733 Loop time of 71.3069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.807 hours/ns, 14.024 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.089 | 71.089 | 71.089 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037781 | 0.037781 | 0.037781 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.23 Other | | 0.0181 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309628.0 ave 309628 max 309628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309628 Ave neighs/atom = 77.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793552793674, Press = -1.49541963281054 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13815.708 -13815.708 -13987.268 -13987.268 331.89512 331.89512 48309.483 48309.483 -2235.733 -2235.733 58000 -13814.607 -13814.607 -13987.427 -13987.427 334.33148 334.33148 48210.951 48210.951 636.10463 636.10463 Loop time of 71.3322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.814 hours/ns, 14.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.118 | 71.118 | 71.118 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037392 | 0.037392 | 0.037392 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15846 | 0.15846 | 0.15846 | 0.0 | 0.22 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309744.0 ave 309744 max 309744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309744 Ave neighs/atom = 77.436000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79097400718, Press = -0.596232273294398 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13814.607 -13814.607 -13987.427 -13987.427 334.33148 334.33148 48210.951 48210.951 636.10463 636.10463 59000 -13808.069 -13808.069 -13984.823 -13984.823 341.94182 341.94182 48205.101 48205.101 1177.8245 1177.8245 Loop time of 71.542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.873 hours/ns, 13.978 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.326 | 71.326 | 71.326 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.22 Other | | 0.0181 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309996.0 ave 309996 max 309996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309996 Ave neighs/atom = 77.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819443924995, Press = 0.609718535862321 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13808.069 -13808.069 -13984.823 -13984.823 341.94182 341.94182 48205.101 48205.101 1177.8245 1177.8245 60000 -13817.666 -13817.666 -13988.585 -13988.585 330.65405 330.65405 48241.196 48241.196 -423.35813 -423.35813 Loop time of 70.644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.623 hours/ns, 14.155 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.427 | 70.427 | 70.427 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037459 | 0.037459 | 0.037459 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.23 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310010.0 ave 310010 max 310010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310010 Ave neighs/atom = 77.502500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817042915457, Press = 0.692428799375602 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13817.666 -13817.666 -13988.585 -13988.585 330.65405 330.65405 48241.196 48241.196 -423.35813 -423.35813 61000 -13808.418 -13808.418 -13981.651 -13981.651 335.13234 335.13234 48275.266 48275.266 -562.03533 -562.03533 Loop time of 71.2803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.800 hours/ns, 14.029 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.065 | 71.065 | 71.065 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.22 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310028.0 ave 310028 max 310028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310028 Ave neighs/atom = 77.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813724812512, Press = 0.132021562532322 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13808.418 -13808.418 -13981.651 -13981.651 335.13234 335.13234 48275.266 48275.266 -562.03533 -562.03533 62000 -13816.754 -13816.754 -13985.901 -13985.901 327.2264 327.2264 48243.694 48243.694 -198.50295 -198.50295 Loop time of 70.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.712 | 70.712 | 70.712 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.22 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309720.0 ave 309720 max 309720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309720 Ave neighs/atom = 77.430000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824825963875, Press = -0.531392681695204 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13816.754 -13816.754 -13985.901 -13985.901 327.2264 327.2264 48243.694 48243.694 -198.50295 -198.50295 63000 -13810.553 -13810.553 -13983.277 -13983.277 334.14688 334.14688 48190.571 48190.571 1669.1407 1669.1407 Loop time of 71.8111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.948 hours/ns, 13.925 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.595 | 71.595 | 71.595 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.22 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309982.0 ave 309982 max 309982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309982 Ave neighs/atom = 77.495500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808148695758, Press = -0.427896031314929 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13810.553 -13810.553 -13983.277 -13983.277 334.14688 334.14688 48190.571 48190.571 1669.1407 1669.1407 64000 -13815.412 -13815.412 -13986.107 -13986.107 330.22015 330.22015 48166.733 48166.733 2119.2762 2119.2762 Loop time of 71.8325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.953 hours/ns, 13.921 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.618 | 71.618 | 71.618 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.22 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309948.0 ave 309948 max 309948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309948 Ave neighs/atom = 77.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801156392158, Press = 0.839333511828627 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13815.412 -13815.412 -13986.107 -13986.107 330.22015 330.22015 48166.733 48166.733 2119.2762 2119.2762 65000 -13815.924 -13815.924 -13987.792 -13987.792 332.49154 332.49154 48258.696 48258.696 -753.10935 -753.10935 Loop time of 70.9731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.715 hours/ns, 14.090 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.759 | 70.759 | 70.759 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03677 | 0.03677 | 0.03677 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.22 Other | | 0.01771 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310176.0 ave 310176 max 310176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310176 Ave neighs/atom = 77.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766050333563, Press = 1.04758212393441 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13815.924 -13815.924 -13987.792 -13987.792 332.49154 332.49154 48258.696 48258.696 -753.10935 -753.10935 66000 -13813.338 -13813.338 -13985.214 -13985.214 332.50451 332.50451 48276.527 48276.527 -976.03975 -976.03975 Loop time of 71.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.805 hours/ns, 14.025 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.085 | 71.085 | 71.085 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.22 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310120.0 ave 310120 max 310120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310120 Ave neighs/atom = 77.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772880330856, Press = 0.0152948347993447 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13813.338 -13813.338 -13985.214 -13985.214 332.50451 332.50451 48276.527 48276.527 -976.03975 -976.03975 67000 -13805.918 -13805.918 -13983.558 -13983.558 343.65689 343.65689 48266.535 48266.535 -401.26508 -401.26508 Loop time of 70.987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.767 | 70.767 | 70.767 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037137 | 0.037137 | 0.037137 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.22 Other | | 0.02386 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309950.0 ave 309950 max 309950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309950 Ave neighs/atom = 77.487500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79224513535, Press = -0.165738812361956 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13805.918 -13805.918 -13983.558 -13983.558 343.65689 343.65689 48266.535 48266.535 -401.26508 -401.26508 68000 -13813.364 -13813.364 -13986.392 -13986.392 334.73514 334.73514 48200.526 48200.526 1091.4599 1091.4599 Loop time of 71.6955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.915 hours/ns, 13.948 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.474 | 71.474 | 71.474 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.23 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309754.0 ave 309754 max 309754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309754 Ave neighs/atom = 77.438500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834045070501, Press = -0.0673085810404382 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13813.364 -13813.364 -13986.392 -13986.392 334.73514 334.73514 48200.526 48200.526 1091.4599 1091.4599 69000 -13808.063 -13808.063 -13981.038 -13981.038 334.63194 334.63194 48239.09 48239.09 555.20451 555.20451 Loop time of 70.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.687 hours/ns, 14.110 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.658 | 70.658 | 70.658 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.22 Other | | 0.01788 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310164.0 ave 310164 max 310164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310164 Ave neighs/atom = 77.541000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84642357837, Press = 0.67974569099511 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13808.063 -13808.063 -13981.038 -13981.038 334.63194 334.63194 48239.09 48239.09 555.20451 555.20451 70000 -13814.059 -13814.059 -13986.1 -13986.1 332.82575 332.82575 48303.727 48303.727 -1857.983 -1857.983 Loop time of 70.5654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.601 hours/ns, 14.171 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.349 | 70.349 | 70.349 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039738 | 0.039738 | 0.039738 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.23 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309774.0 ave 309774 max 309774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309774 Ave neighs/atom = 77.443500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871401110469, Press = 0.288890661165303 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13814.059 -13814.059 -13986.1 -13986.1 332.82575 332.82575 48303.727 48303.727 -1857.983 -1857.983 71000 -13807.782 -13807.782 -13983.517 -13983.517 339.9717 339.9717 48312.311 48312.311 -1738.8284 -1738.8284 Loop time of 71.3786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.827 hours/ns, 14.010 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.164 | 71.164 | 71.164 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037364 | 0.037364 | 0.037364 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.22 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309814.0 ave 309814 max 309814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309814 Ave neighs/atom = 77.453500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912080072453, Press = -1.19230177494855 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13807.782 -13807.782 -13983.517 -13983.517 339.9717 339.9717 48312.311 48312.311 -1738.8284 -1738.8284 72000 -13810.522 -13810.522 -13981.047 -13981.047 329.89067 329.89067 48206.221 48206.221 1476.761 1476.761 Loop time of 71.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.752 hours/ns, 14.063 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037122 | 0.037122 | 0.037122 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.22 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309750.0 ave 309750 max 309750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309750 Ave neighs/atom = 77.437500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910720780796, Press = -0.114511071101912 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13810.522 -13810.522 -13981.047 -13981.047 329.89067 329.89067 48206.221 48206.221 1476.761 1476.761 73000 -13817.685 -13817.685 -13988.55 -13988.55 330.54985 330.54985 48205.651 48205.651 615.38393 615.38393 Loop time of 71.2227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.784 hours/ns, 14.040 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.008 | 71.008 | 71.008 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.05 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.22 Other | | 0.01781 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309992.0 ave 309992 max 309992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309992 Ave neighs/atom = 77.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908654088763, Press = 0.466420132658508 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13817.685 -13817.685 -13988.55 -13988.55 330.54985 330.54985 48205.651 48205.651 615.38393 615.38393 74000 -13812.309 -13812.309 -13982.464 -13982.464 329.17789 329.17789 48266.108 48266.108 -300.55658 -300.55658 Loop time of 71.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.827 hours/ns, 14.010 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.162 | 71.162 | 71.162 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.05 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.15888 | 0.15888 | 0.15888 | 0.0 | 0.22 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310208.0 ave 310208 max 310208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310208 Ave neighs/atom = 77.552000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909670558212, Press = 0.244968621371808 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13812.309 -13812.309 -13982.464 -13982.464 329.17789 329.17789 48266.108 48266.108 -300.55658 -300.55658 75000 -13810.24 -13810.24 -13983.84 -13983.84 335.84075 335.84075 48240.939 48240.939 187.24682 187.24682 Loop time of 71.1954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.776 hours/ns, 14.046 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.982 | 70.982 | 70.982 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037152 | 0.037152 | 0.037152 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15888 | 0.15888 | 0.15888 | 0.0 | 0.22 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309954.0 ave 309954 max 309954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309954 Ave neighs/atom = 77.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907084391278, Press = 0.0522735327867274 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13810.24 -13810.24 -13983.84 -13983.84 335.84075 335.84075 48240.939 48240.939 187.24682 187.24682 76000 -13813.249 -13813.249 -13985.814 -13985.814 333.83875 333.83875 48179.322 48179.322 1764.8578 1764.8578 Loop time of 70.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.711 hours/ns, 14.092 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.748 | 70.748 | 70.748 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037113 | 0.037113 | 0.037113 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.22 Other | | 0.01765 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309886.0 ave 309886 max 309886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309886 Ave neighs/atom = 77.471500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938176122173, Press = 0.590069671925586 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13813.249 -13813.249 -13985.814 -13985.814 333.83875 333.83875 48179.322 48179.322 1764.8578 1764.8578 77000 -13807.805 -13807.805 -13985.592 -13985.592 343.94064 343.94064 48282.918 48282.918 -1157.9302 -1157.9302 Loop time of 71.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.740 hours/ns, 14.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.849 | 70.849 | 70.849 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037155 | 0.037155 | 0.037155 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15856 | 0.15856 | 0.15856 | 0.0 | 0.22 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310012.0 ave 310012 max 310012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310012 Ave neighs/atom = 77.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954299046282, Press = 0.967144968442242 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13807.805 -13807.805 -13985.592 -13985.592 343.94064 343.94064 48282.918 48282.918 -1157.9302 -1157.9302 78000 -13812.872 -13812.872 -13986.463 -13986.463 335.82276 335.82276 48293.747 48293.747 -1567.2119 -1567.2119 Loop time of 71.3036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.807 hours/ns, 14.025 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.089 | 71.089 | 71.089 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03743 | 0.03743 | 0.03743 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.22 Other | | 0.01801 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309790.0 ave 309790 max 309790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309790 Ave neighs/atom = 77.447500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930629082197, Press = 0.514388607205465 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13812.872 -13812.872 -13986.463 -13986.463 335.82276 335.82276 48293.747 48293.747 -1567.2119 -1567.2119 79000 -13814.124 -13814.124 -13985.899 -13985.899 332.30922 332.30922 48268.293 48268.293 -886.45047 -886.45047 Loop time of 70.8828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.690 hours/ns, 14.108 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.671 | 70.671 | 70.671 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036876 | 0.036876 | 0.036876 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.22 Other | | 0.01773 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309834.0 ave 309834 max 309834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309834 Ave neighs/atom = 77.458500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938227591882, Press = -0.338210740604243 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13814.124 -13814.124 -13985.899 -13985.899 332.30922 332.30922 48268.293 48268.293 -886.45047 -886.45047 80000 -13817.021 -13817.021 -13987.285 -13987.285 329.38841 329.38841 48238.11 48238.11 -227.29438 -227.29438 Loop time of 71.2341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.787 hours/ns, 14.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.02 | 71.02 | 71.02 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.22 Other | | 0.0179 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309834.0 ave 309834 max 309834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309834 Ave neighs/atom = 77.458500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934275039986, Press = -0.023033360218797 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13817.021 -13817.021 -13987.285 -13987.285 329.38841 329.38841 48238.11 48238.11 -227.29438 -227.29438 81000 -13814.56 -13814.56 -13986.76 -13986.76 333.1332 333.1332 48220.046 48220.046 395.45949 395.45949 Loop time of 71.9902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.997 hours/ns, 13.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.775 | 71.775 | 71.775 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037671 | 0.037671 | 0.037671 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.22 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309934.0 ave 309934 max 309934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309934 Ave neighs/atom = 77.483500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949351956938, Press = -0.178699603605387 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13814.56 -13814.56 -13986.76 -13986.76 333.1332 333.1332 48220.046 48220.046 395.45949 395.45949 82000 -13811.076 -13811.076 -13981.66 -13981.66 330.00634 330.00634 48235.934 48235.934 484.00099 484.00099 Loop time of 71.009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.083 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.796 | 70.796 | 70.796 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.22 Other | | 0.0178 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309996.0 ave 309996 max 309996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309996 Ave neighs/atom = 77.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941934173543, Press = 0.160514208562257 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13811.076 -13811.076 -13981.66 -13981.66 330.00634 330.00634 48235.934 48235.934 484.00099 484.00099 83000 -13814.966 -13814.966 -13986.193 -13986.193 331.25002 331.25002 48234.91 48234.91 25.770627 25.770627 Loop time of 70.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.691 hours/ns, 14.107 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.673 | 70.673 | 70.673 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037204 | 0.037204 | 0.037204 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.22 Other | | 0.01777 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309732.0 ave 309732 max 309732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309732 Ave neighs/atom = 77.433000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931358524988, Press = 0.319581024618813 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13814.966 -13814.966 -13986.193 -13986.193 331.25002 331.25002 48234.91 48234.91 25.770627 25.770627 84000 -13815.349 -13815.349 -13988.115 -13988.115 334.22784 334.22784 48283.306 48283.306 -1660.4893 -1660.4893 Loop time of 70.9022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.695 hours/ns, 14.104 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.689 | 70.689 | 70.689 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03702 | 0.03702 | 0.03702 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.22 Other | | 0.01774 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309936.0 ave 309936 max 309936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309936 Ave neighs/atom = 77.484000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933603076948, Press = 0.099612695112246 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13815.349 -13815.349 -13988.115 -13988.115 334.22784 334.22784 48283.306 48283.306 -1660.4893 -1660.4893 85000 -13812.476 -13812.476 -13982.858 -13982.858 329.61564 329.61564 48241.685 48241.685 48.822523 48.822523 Loop time of 71.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.037 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.025 | 71.025 | 71.025 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037175 | 0.037175 | 0.037175 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.22 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309652.0 ave 309652 max 309652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309652 Ave neighs/atom = 77.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932856778685, Press = -0.655260177467603 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13812.476 -13812.476 -13982.858 -13982.858 329.61564 329.61564 48241.685 48241.685 48.822523 48.822523 86000 -13811.027 -13811.027 -13983.113 -13983.113 332.91124 332.91124 48187.586 48187.586 1748.0699 1748.0699 Loop time of 70.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.622 hours/ns, 14.156 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.425 | 70.425 | 70.425 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039799 | 0.039799 | 0.039799 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.22 Other | | 0.01784 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309448.0 ave 309448 max 309448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309448 Ave neighs/atom = 77.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935731621384, Press = -0.0475910104436041 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13811.027 -13811.027 -13983.113 -13983.113 332.91124 332.91124 48187.586 48187.586 1748.0699 1748.0699 87000 -13817.737 -13817.737 -13989.465 -13989.465 332.21952 332.21952 48211.504 48211.504 346.96936 346.96936 Loop time of 70.775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.660 hours/ns, 14.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.562 | 70.562 | 70.562 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036981 | 0.036981 | 0.036981 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.22 Other | | 0.0179 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309838.0 ave 309838 max 309838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309838 Ave neighs/atom = 77.459500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939479701722, Press = 1.04689203854208 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13817.737 -13817.737 -13989.465 -13989.465 332.21952 332.21952 48211.504 48211.504 346.96936 346.96936 88000 -13810.032 -13810.032 -13981.588 -13981.588 331.88647 331.88647 48283.114 48283.114 -877.38931 -877.38931 Loop time of 71.193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.776 hours/ns, 14.046 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.979 | 70.979 | 70.979 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.22 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310166.0 ave 310166 max 310166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310166 Ave neighs/atom = 77.541500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921479806682, Press = 0.351622994320774 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13810.032 -13810.032 -13981.588 -13981.588 331.88647 331.88647 48283.114 48283.114 -877.38931 -877.38931 89000 -13809.231 -13809.231 -13982.878 -13982.878 335.93059 335.93059 48253.194 48253.194 84.625958 84.625958 Loop time of 70.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.524 | 70.524 | 70.524 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036837 | 0.036837 | 0.036837 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.22 Other | | 0.01778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309674.0 ave 309674 max 309674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309674 Ave neighs/atom = 77.418500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92238918831, Press = -0.0192305071675048 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13809.231 -13809.231 -13982.878 -13982.878 335.93059 335.93059 48253.194 48253.194 84.625958 84.625958 90000 -13816.457 -13816.457 -13986.515 -13986.515 328.98797 328.98797 48247.822 48247.822 -412.36406 -412.36406 Loop time of 71.0265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.812 | 70.812 | 70.812 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.22 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309956.0 ave 309956 max 309956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309956 Ave neighs/atom = 77.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93977362147, Press = -0.111866096873935 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13816.457 -13816.457 -13986.515 -13986.515 328.98797 328.98797 48247.822 48247.822 -412.36406 -412.36406 91000 -13813.006 -13813.006 -13985.687 -13985.687 334.06254 334.06254 48255.5 48255.5 -497.26939 -497.26939 Loop time of 71.2559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.793 hours/ns, 14.034 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.042 | 71.042 | 71.042 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037011 | 0.037011 | 0.037011 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.22 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309940.0 ave 309940 max 309940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309940 Ave neighs/atom = 77.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939231627731, Press = -0.343833797848694 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13813.006 -13813.006 -13985.687 -13985.687 334.06254 334.06254 48255.5 48255.5 -497.26939 -497.26939 92000 -13813.285 -13813.285 -13988.062 -13988.062 338.11842 338.11842 48172.738 48172.738 1656.803 1656.803 Loop time of 70.899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.694 hours/ns, 14.105 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.684 | 70.684 | 70.684 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036986 | 0.036986 | 0.036986 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.23 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309844.0 ave 309844 max 309844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309844 Ave neighs/atom = 77.461000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912694809165, Press = -0.440007540146953 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13813.285 -13813.285 -13988.062 -13988.062 338.11842 338.11842 48172.738 48172.738 1656.803 1656.803 93000 -13817.185 -13817.185 -13988.313 -13988.313 331.05793 331.05793 48163.357 48163.357 1879.8116 1879.8116 Loop time of 71.7115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.920 hours/ns, 13.945 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.496 | 71.496 | 71.496 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037307 | 0.037307 | 0.037307 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16021 | 0.16021 | 0.16021 | 0.0 | 0.22 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310014.0 ave 310014 max 310014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310014 Ave neighs/atom = 77.503500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913257567116, Press = 0.3917248771897 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13817.185 -13817.185 -13988.313 -13988.313 331.05793 331.05793 48163.357 48163.357 1879.8116 1879.8116 94000 -13814.719 -13814.719 -13985.929 -13985.929 331.2175 331.2175 48230.541 48230.541 138.40864 138.40864 Loop time of 71.6033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.890 hours/ns, 13.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.388 | 71.388 | 71.388 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03735 | 0.03735 | 0.03735 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.22 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310096.0 ave 310096 max 310096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310096 Ave neighs/atom = 77.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918104311658, Press = 0.406180173590182 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13814.719 -13814.719 -13985.929 -13985.929 331.2175 331.2175 48230.541 48230.541 138.40864 138.40864 95000 -13805.765 -13805.765 -13981.562 -13981.562 340.09048 340.09048 48280.754 48280.754 -655.28455 -655.28455 Loop time of 71.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.787 hours/ns, 14.038 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.02 | 71.02 | 71.02 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037281 | 0.037281 | 0.037281 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.22 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309942.0 ave 309942 max 309942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309942 Ave neighs/atom = 77.485500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937170794835, Press = 0.228654880009927 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13805.765 -13805.765 -13981.562 -13981.562 340.09048 340.09048 48280.754 48280.754 -655.28455 -655.28455 96000 -13810.158 -13810.158 -13985.395 -13985.395 339.00821 339.00821 48276.924 48276.924 -954.20534 -954.20534 Loop time of 71.2039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.779 hours/ns, 14.044 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.99 | 70.99 | 70.99 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037031 | 0.037031 | 0.037031 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.22 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309690.0 ave 309690 max 309690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309690 Ave neighs/atom = 77.422500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938757317049, Press = 0.076908633271876 Setting up Verlet run ... Unit style : metal Current step : 96000 metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13860.542 -13860.542 -14012.25 -14012.25 293.48942 293.48942 48154.296 48154.296 -965.29194 -965.29194 97000 -13854.551 -13854.551 -14007.345 -14007.345 295.5919 295.5919 48060.019 48060.019 2261.4074 2261.4074 Loop time of 69.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.744 | 69.744 | 69.744 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.23 Other | | 0.01777 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310728.0 ave 310728 max 310728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310728 Ave neighs/atom = 77.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446991472218, Press = -0.757283251164972 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13854.551 -13854.551 -14007.345 -14007.345 295.5919 295.5919 48060.019 48060.019 2261.4074 2261.4074 98000 -13847.611 -13847.611 -14003.579 -14003.579 301.72952 301.72952 48202.33 48202.33 -1248.6949 -1248.6949 Loop time of 70.7271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.646 hours/ns, 14.139 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.513 | 70.513 | 70.513 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037972 | 0.037972 | 0.037972 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.22 Other | | 0.01785 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310774.0 ave 310774 max 310774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310774 Ave neighs/atom = 77.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452424485669, Press = 0.20975253372976 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13847.611 -13847.611 -14003.579 -14003.579 301.72952 301.72952 48202.33 48202.33 -1248.6949 -1248.6949 99000 -13856.047 -13856.047 -14008.384 -14008.384 294.70709 294.70709 48114.777 48114.777 645.36505 645.36505 Loop time of 69.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.437 hours/ns, 14.291 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.761 | 69.761 | 69.761 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.23 Other | | 0.01771 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469029622524, Press = 0.0400600736772687 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13856.047 -13856.047 -14008.384 -14008.384 294.70709 294.70709 48114.777 48114.777 645.36505 645.36505 100000 -13850.44 -13850.44 -14004.685 -14004.685 298.39687 298.39687 48169.084 48169.084 -389.79308 -389.79308 Loop time of 68.8789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.133 hours/ns, 14.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.669 | 68.669 | 68.669 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037049 | 0.037049 | 0.037049 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.15561 | 0.15561 | 0.15561 | 0.0 | 0.23 Other | | 0.01759 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620.0 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462555192514, Press = -0.404332306915584 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13850.44 -13850.44 -14004.685 -14004.685 298.39687 298.39687 48169.084 48169.084 -389.79308 -389.79308 101000 -13850.647 -13850.647 -14005.73 -14005.73 300.01776 300.01776 48171.454 48171.454 -567.94806 -567.94806 Loop time of 67.491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.747 hours/ns, 14.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.28 | 67.28 | 67.28 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03663 | 0.03663 | 0.03663 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.23 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466759127902, Press = 0.240341487082611 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13850.647 -13850.647 -14005.73 -14005.73 300.01776 300.01776 48171.454 48171.454 -567.94806 -567.94806 102000 -13856.775 -13856.775 -14007.667 -14007.667 291.90973 291.90973 48086.248 48086.248 1478.4533 1478.4533 Loop time of 66.9753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.604 hours/ns, 14.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.768 | 66.768 | 66.768 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.23 Other | | 0.01723 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310610.0 ave 310610 max 310610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310610 Ave neighs/atom = 77.652500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472991497901, Press = -0.802935832155474 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13856.775 -13856.775 -14007.667 -14007.667 291.90973 291.90973 48086.248 48086.248 1478.4533 1478.4533 103000 -13854.088 -13854.088 -14006.111 -14006.111 294.09942 294.09942 48219.959 48219.959 -2177.68 -2177.68 Loop time of 68.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.089 hours/ns, 14.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.511 | 68.511 | 68.511 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036904 | 0.036904 | 0.036904 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 0.23 Other | | 0.01737 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600.0 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.650000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479809859467, Press = 0.361446047597201 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13854.088 -13854.088 -14006.111 -14006.111 294.09942 294.09942 48219.959 48219.959 -2177.68 -2177.68 104000 -13854.591 -13854.591 -14003.136 -14003.136 287.37096 287.37096 48069.867 48069.867 2492.0713 2492.0713 Loop time of 68.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.899 hours/ns, 14.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.825 | 67.825 | 67.825 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.23 Other | | 0.01737 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310512.0 ave 310512 max 310512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310512 Ave neighs/atom = 77.628000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472379336407, Press = -0.172819077732057 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13854.591 -13854.591 -14003.136 -14003.136 287.37096 287.37096 48069.867 48069.867 2492.0713 2492.0713 105000 -13856.178 -13856.178 -14005.469 -14005.469 288.81283 288.81283 48187.096 48187.096 -1175.3642 -1175.3642 Loop time of 67.5031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.751 hours/ns, 14.814 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.295 | 67.295 | 67.295 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.23 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644.0 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.482910452987, Press = -0.0988732521616314 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13856.178 -13856.178 -14005.469 -14005.469 288.81283 288.81283 48187.096 48187.096 -1175.3642 -1175.3642 106000 -13852.756 -13852.756 -14005.853 -14005.853 296.17699 296.17699 48123.967 48123.967 684.85732 684.85732 Loop time of 67.9612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.878 hours/ns, 14.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.749 | 67.749 | 67.749 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.23 Other | | 0.01738 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.480742193635, Press = 0.241062697544703 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13852.756 -13852.756 -14005.853 -14005.853 296.17699 296.17699 48123.967 48123.967 684.85732 684.85732 107000 -13857.7 -13857.7 -14008.895 -14008.895 292.49683 292.49683 48162.372 48162.372 -758.49282 -758.49282 Loop time of 68.395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.999 hours/ns, 14.621 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.185 | 68.185 | 68.185 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.23 Other | | 0.01744 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310534.0 ave 310534 max 310534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310534 Ave neighs/atom = 77.633500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.483515934921, Press = -0.363816556763829 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13857.7 -13857.7 -14008.895 -14008.895 292.49683 292.49683 48162.372 48162.372 -758.49282 -758.49282 108000 -13852.714 -13852.714 -14004.292 -14004.292 293.23768 293.23768 48148.347 48148.347 225.46631 225.46631 Loop time of 68.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.926 hours/ns, 14.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.924 | 67.924 | 67.924 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036583 | 0.036583 | 0.036583 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.23 Other | | 0.01725 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310752.0 ave 310752 max 310752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310752 Ave neighs/atom = 77.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466424927763, Press = 0.1340730377685 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13852.714 -13852.714 -14004.292 -14004.292 293.23768 293.23768 48148.347 48148.347 225.46631 225.46631 109000 -13856.465 -13856.465 -14005.685 -14005.685 288.67601 288.67601 48116.445 48116.445 810.47306 810.47306 Loop time of 68.1433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.929 hours/ns, 14.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.934 | 67.934 | 67.934 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.23 Other | | 0.01737 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310588.0 ave 310588 max 310588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310588 Ave neighs/atom = 77.647000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458170117936, Press = 0.101134414069831 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13856.465 -13856.465 -14005.685 -14005.685 288.67601 288.67601 48116.445 48116.445 810.47306 810.47306 110000 -13851.147 -13851.147 -14003.382 -14003.382 294.50721 294.50721 48198.087 48198.087 -1227.0478 -1227.0478 Loop time of 67.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.769 hours/ns, 14.799 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.362 | 67.362 | 67.362 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03681 | 0.03681 | 0.03681 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.23 Other | | 0.01735 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310460.0 ave 310460 max 310460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310460 Ave neighs/atom = 77.615000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.454662112741, Press = -0.328178080113362 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13851.147 -13851.147 -14003.382 -14003.382 294.50721 294.50721 48198.087 48198.087 -1227.0478 -1227.0478 111000 -13857.125 -13857.125 -14007.62 -14007.62 291.14301 291.14301 48083.043 48083.043 1597.5235 1597.5235 Loop time of 67.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.843 hours/ns, 14.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.626 | 67.626 | 67.626 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.23 Other | | 0.01728 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310460.0 ave 310460 max 310460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310460 Ave neighs/atom = 77.615000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439119493688, Press = 0.442999979733877 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13857.125 -13857.125 -14007.62 -14007.62 291.14301 291.14301 48083.043 48083.043 1597.5235 1597.5235 112000 -13855.285 -13855.285 -14004.806 -14004.806 289.25759 289.25759 48163.466 48163.466 -530.60669 -530.60669 Loop time of 69.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.184 hours/ns, 14.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.85 | 68.85 | 68.85 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.23 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310712.0 ave 310712 max 310712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310712 Ave neighs/atom = 77.678000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425446125841, Press = -0.322517064143012 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13855.285 -13855.285 -14004.806 -14004.806 289.25759 289.25759 48163.466 48163.466 -530.60669 -530.60669 113000 -13851.636 -13851.636 -14004.18 -14004.18 295.10671 295.10671 48160.409 48160.409 -262.85316 -262.85316 Loop time of 69.6121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.337 hours/ns, 14.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.4 | 69.4 | 69.4 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.23 Other | | 0.01762 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310550.0 ave 310550 max 310550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310550 Ave neighs/atom = 77.637500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411298546335, Press = 0.111753232977263 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13851.636 -13851.636 -14004.18 -14004.18 295.10671 295.10671 48160.409 48160.409 -262.85316 -262.85316 114000 -13856.766 -13856.766 -14007.252 -14007.252 291.12506 291.12506 48142.785 48142.785 -62.672801 -62.672801 Loop time of 67.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.750 hours/ns, 14.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.289 | 67.289 | 67.289 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15783 | 0.15783 | 0.15783 | 0.0 | 0.23 Other | | 0.01727 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310374.0 ave 310374 max 310374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310374 Ave neighs/atom = 77.593500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408745197736, Press = -0.0690188036590029 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13856.766 -13856.766 -14007.252 -14007.252 291.12506 291.12506 48142.785 48142.785 -62.672801 -62.672801 115000 -13851.975 -13851.975 -14004.191 -14004.191 294.47279 294.47279 48144.971 48144.971 214.68093 214.68093 Loop time of 67.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.742 hours/ns, 14.821 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.261 | 67.261 | 67.261 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037021 | 0.037021 | 0.037021 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310654.0 ave 310654 max 310654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310654 Ave neighs/atom = 77.663500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415888078181, Press = -0.0567858675028285 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13851.975 -13851.975 -14004.191 -14004.191 294.47279 294.47279 48144.971 48144.971 214.68093 214.68093 116000 -13851.294 -13851.294 -14007 -14007 301.22423 301.22423 48182.563 48182.563 -1168.2573 -1168.2573 Loop time of 67.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.825 hours/ns, 14.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.553 | 67.553 | 67.553 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.24 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310582.0 ave 310582 max 310582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310582 Ave neighs/atom = 77.645500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420403738441, Press = -0.0644923673551473 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13851.294 -13851.294 -14007 -14007 301.22423 301.22423 48182.563 48182.563 -1168.2573 -1168.2573 117000 -13853.142 -13853.142 -14007.044 -14007.044 297.735 297.735 48106.212 48106.212 1126.2768 1126.2768 Loop time of 67.796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.832 hours/ns, 14.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.587 | 67.587 | 67.587 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.23 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310544.0 ave 310544 max 310544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310544 Ave neighs/atom = 77.636000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419483422747, Press = 0.216751597470961 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13853.142 -13853.142 -14007.044 -14007.044 297.735 297.735 48106.212 48106.212 1126.2768 1126.2768 118000 -13856.463 -13856.463 -14008.034 -14008.034 293.22455 293.22455 48185.666 48185.666 -1323.8178 -1323.8178 Loop time of 68.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.887 | 67.887 | 67.887 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.23 Other | | 0.01746 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434813567868, Press = -0.643186039729477 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13856.463 -13856.463 -14008.034 -14008.034 293.22455 293.22455 48185.666 48185.666 -1323.8178 -1323.8178 119000 -13850.878 -13850.878 -14004.598 -14004.598 297.38101 297.38101 48136.731 48136.731 465.26543 465.26543 Loop time of 67.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.855 hours/ns, 14.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.666 | 67.666 | 67.666 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.23 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310730.0 ave 310730 max 310730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310730 Ave neighs/atom = 77.682500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433045361105, Press = 0.3778219565946 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13850.878 -13850.878 -14004.598 -14004.598 297.38101 297.38101 48136.731 48136.731 465.26543 465.26543 120000 -13855.119 -13855.119 -14004.762 -14004.762 289.49597 289.49597 48139.551 48139.551 188.51741 188.51741 Loop time of 67.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.366 | 67.366 | 67.366 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.23 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310610.0 ave 310610 max 310610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310610 Ave neighs/atom = 77.652500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438523725285, Press = -0.222364149940975 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13855.119 -13855.119 -14004.762 -14004.762 289.49597 289.49597 48139.551 48139.551 188.51741 188.51741 121000 -13856.573 -13856.573 -14006.73 -14006.73 290.48983 290.48983 48142.696 48142.696 -43.822743 -43.822743 Loop time of 67.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.708 hours/ns, 14.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.143 | 67.143 | 67.143 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03655 | 0.03655 | 0.03655 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.23 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310500.0 ave 310500 max 310500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310500 Ave neighs/atom = 77.625000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45025978478, Press = 0.0387015012975066 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13856.573 -13856.573 -14006.73 -14006.73 290.48983 290.48983 48142.696 48142.696 -43.822743 -43.822743 122000 -13851.355 -13851.355 -14008.821 -14008.821 304.62812 304.62812 48128.625 48128.625 237.29337 237.29337 Loop time of 68.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.907 hours/ns, 14.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.855 | 67.855 | 67.855 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.05 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.23 Other | | 0.01738 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596.0 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443983944853, Press = -0.0898388137243064 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13851.355 -13851.355 -14008.821 -14008.821 304.62812 304.62812 48128.625 48128.625 237.29337 237.29337 123000 -13853.461 -13853.461 -14007.317 -14007.317 297.64573 297.64573 48220.156 48220.156 -2289.7727 -2289.7727 Loop time of 67.8052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.835 hours/ns, 14.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.596 | 67.596 | 67.596 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.23 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438458855824, Press = -0.3283971482801 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13853.461 -13853.461 -14007.317 -14007.317 297.64573 297.64573 48220.156 48220.156 -2289.7727 -2289.7727 124000 -13856.206 -13856.206 -14007.751 -14007.751 293.17414 293.17414 48098.68 48098.68 1156.7253 1156.7253 Loop time of 68.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.971 hours/ns, 14.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.088 | 68.088 | 68.088 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.23 Other | | 0.01738 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.444932226753, Press = 0.445075656550642 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13856.206 -13856.206 -14007.751 -14007.751 293.17414 293.17414 48098.68 48098.68 1156.7253 1156.7253 125000 -13850.718 -13850.718 -14006.427 -14006.427 301.23075 301.23075 48162.549 48162.549 -424.00886 -424.00886 Loop time of 68.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.089 hours/ns, 14.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.51 | 68.51 | 68.51 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.23 Other | | 0.01754 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310614.0 ave 310614 max 310614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310614 Ave neighs/atom = 77.653500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451814356961, Press = -0.378803533574187 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13850.718 -13850.718 -14006.427 -14006.427 301.23075 301.23075 48162.549 48162.549 -424.00886 -424.00886 126000 -13855.747 -13855.747 -14006.912 -14006.912 292.4392 292.4392 48157.386 48157.386 -552.6802 -552.6802 Loop time of 68.674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.076 hours/ns, 14.562 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.463 | 68.463 | 68.463 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.23 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596.0 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445791181602, Press = 0.143160569134928 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13855.747 -13855.747 -14006.912 -14006.912 292.4392 292.4392 48157.386 48157.386 -552.6802 -552.6802 127000 -13856.282 -13856.282 -14007.19 -14007.19 291.94184 291.94184 48110.752 48110.752 789.36228 789.36228 Loop time of 68.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.906 hours/ns, 14.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.852 | 67.852 | 67.852 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036836 | 0.036836 | 0.036836 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.23 Other | | 0.0176 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310446.0 ave 310446 max 310446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310446 Ave neighs/atom = 77.611500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44011336406, Press = -0.272913585410472 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13856.282 -13856.282 -14007.19 -14007.19 291.94184 291.94184 48110.752 48110.752 789.36228 789.36228 128000 -13854.073 -13854.073 -14002.181 -14002.181 286.52607 286.52607 48167.695 48167.695 -359.15848 -359.15848 Loop time of 67.574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.365 | 67.365 | 67.365 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.23 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310568.0 ave 310568 max 310568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310568 Ave neighs/atom = 77.642000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421037761229, Press = 0.210514054082976 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13854.073 -13854.073 -14002.181 -14002.181 286.52607 286.52607 48167.695 48167.695 -359.15848 -359.15848 129000 -13856.664 -13856.664 -14006.685 -14006.685 290.22673 290.22673 48122.116 48122.116 489.17823 489.17823 Loop time of 67.5841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.773 hours/ns, 14.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.375 | 67.375 | 67.375 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036585 | 0.036585 | 0.036585 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.23 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310454.0 ave 310454 max 310454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310454 Ave neighs/atom = 77.613500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417695899796, Press = -0.0890861499460161 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13856.664 -13856.664 -14006.685 -14006.685 290.22673 290.22673 48122.116 48122.116 489.17823 489.17823 130000 -13853.51 -13853.51 -14004.246 -14004.246 291.60975 291.60975 48173.535 48173.535 -698.65702 -698.65702 Loop time of 67.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.864 hours/ns, 14.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.699 | 67.699 | 67.699 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15573 | 0.15573 | 0.15573 | 0.0 | 0.23 Other | | 0.01732 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558.0 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.639500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408798126732, Press = 0.0108879592667944 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13853.51 -13853.51 -14004.246 -14004.246 291.60975 291.60975 48173.535 48173.535 -698.65702 -698.65702 131000 -13850.258 -13850.258 -14004.49 -14004.49 298.37141 298.37141 48127.131 48127.131 771.58495 771.58495 Loop time of 67.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.884 hours/ns, 14.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.774 | 67.774 | 67.774 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036747 | 0.036747 | 0.036747 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.23 Other | | 0.0174 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402647543858, Press = -0.079794419782421 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13850.258 -13850.258 -14004.49 -14004.49 298.37141 298.37141 48127.131 48127.131 771.58495 771.58495 132000 -13856.1 -13856.1 -14008.158 -14008.158 294.16681 294.16681 48203.525 48203.525 -1932.1053 -1932.1053 Loop time of 67.8859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.857 hours/ns, 14.731 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.677 | 67.677 | 67.677 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036658 | 0.036658 | 0.036658 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.23 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310522.0 ave 310522 max 310522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310522 Ave neighs/atom = 77.630500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414787954744, Press = -0.1307907025599 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13856.1 -13856.1 -14008.158 -14008.158 294.16681 294.16681 48203.525 48203.525 -1932.1053 -1932.1053 133000 -13851.617 -13851.617 -14005.861 -14005.861 298.39499 298.39499 48082.603 48082.603 1920.4119 1920.4119 Loop time of 68.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.134 hours/ns, 14.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.671 | 68.671 | 68.671 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.23 Other | | 0.01748 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572.0 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423808752425, Press = 0.148174763989319 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13851.617 -13851.617 -14005.861 -14005.861 298.39499 298.39499 48082.603 48082.603 1920.4119 1920.4119 134000 -13853.789 -13853.789 -14004.271 -14004.271 291.11643 291.11643 48203.338 48203.338 -1431.1728 -1431.1728 Loop time of 68.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.004 hours/ns, 14.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.205 | 68.205 | 68.205 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036974 | 0.036974 | 0.036974 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.23 Other | | 0.01744 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310790.0 ave 310790 max 310790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310790 Ave neighs/atom = 77.697500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413128887139, Press = -0.197161537468731 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13853.789 -13853.789 -14004.271 -14004.271 291.11643 291.11643 48203.338 48203.338 -1431.1728 -1431.1728 135000 -13855.073 -13855.073 -14003.773 -14003.773 287.66878 287.66878 48104.947 48104.947 1483.624 1483.624 Loop time of 67.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.794 hours/ns, 14.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.449 | 67.449 | 67.449 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310578.0 ave 310578 max 310578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310578 Ave neighs/atom = 77.644500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41450633285, Press = 0.140995222722994 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13855.073 -13855.073 -14003.773 -14003.773 287.66878 287.66878 48104.947 48104.947 1483.624 1483.624 136000 -13854.694 -13854.694 -14003.366 -14003.366 287.61612 287.61612 48141.147 48141.147 335.51579 335.51579 Loop time of 68.3378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.128 | 68.128 | 68.128 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15516 | 0.15516 | 0.15516 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411575601408, Press = -0.151471832655917 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13854.694 -13854.694 -14003.366 -14003.366 287.61612 287.61612 48141.147 48141.147 335.51579 335.51579 137000 -13858.448 -13858.448 -14008.999 -14008.999 291.25186 291.25186 48119.074 48119.074 498.38447 498.38447 Loop time of 68.0086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.891 hours/ns, 14.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.798 | 67.798 | 67.798 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.06 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.23 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310636.0 ave 310636 max 310636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310636 Ave neighs/atom = 77.659000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411828247912, Press = 0.125716049517812 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13858.448 -13858.448 -14008.999 -14008.999 291.25186 291.25186 48119.074 48119.074 498.38447 498.38447 138000 -13853.44 -13853.44 -14002.604 -14002.604 288.56795 288.56795 48206.618 48206.618 -1475.7756 -1475.7756 Loop time of 67.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.412 | 67.412 | 67.412 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036499 | 0.036499 | 0.036499 | 0.0 | 0.05 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310734.0 ave 310734 max 310734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310734 Ave neighs/atom = 77.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401946833608, Press = -0.825418488961668 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13853.44 -13853.44 -14002.604 -14002.604 288.56795 288.56795 48206.618 48206.618 -1475.7756 -1475.7756 139000 -13857.583 -13857.583 -14007.654 -14007.654 290.32143 290.32143 48126.664 48126.664 314.35471 314.35471 Loop time of 67.9718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.881 hours/ns, 14.712 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.763 | 67.763 | 67.763 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036814 | 0.036814 | 0.036814 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.23 Other | | 0.01733 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402198473054, Press = 0.474411014145442 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13857.583 -13857.583 -14007.654 -14007.654 290.32143 290.32143 48126.664 48126.664 314.35471 314.35471 140000 -13856.651 -13856.651 -14006.226 -14006.226 289.36185 289.36185 48124.221 48124.221 512.47265 512.47265 Loop time of 68.0337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.898 hours/ns, 14.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.825 | 67.825 | 67.825 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036894 | 0.036894 | 0.036894 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.23 Other | | 0.01739 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310692.0 ave 310692 max 310692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310692 Ave neighs/atom = 77.673000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381127743981, Press = -0.123852840825757 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13856.651 -13856.651 -14006.226 -14006.226 289.36185 289.36185 48124.221 48124.221 512.47265 512.47265 141000 -13856.61 -13856.61 -14009.109 -14009.109 295.02014 295.02014 48151.376 48151.376 -470.42941 -470.42941 Loop time of 67.65 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.792 hours/ns, 14.782 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.439 | 67.439 | 67.439 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.23 Other | | 0.01725 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310630.0 ave 310630 max 310630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310630 Ave neighs/atom = 77.657500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378859442199, Press = 0.0229333495872954 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13856.61 -13856.61 -14009.109 -14009.109 295.02014 295.02014 48151.376 48151.376 -470.42941 -470.42941 142000 -13853.896 -13853.896 -14006.231 -14006.231 294.70177 294.70177 48150.156 48150.156 -126.03055 -126.03055 Loop time of 68.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.942 hours/ns, 14.665 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.982 | 67.982 | 67.982 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036622 | 0.036622 | 0.036622 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.23 Other | | 0.01733 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310728.0 ave 310728 max 310728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310728 Ave neighs/atom = 77.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371283959213, Press = 0.147085717755492 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13853.896 -13853.896 -14006.231 -14006.231 294.70177 294.70177 48150.156 48150.156 -126.03055 -126.03055 143000 -13860.986 -13860.986 -14009.37 -14009.37 287.05929 287.05929 48069.519 48069.519 1798.9539 1798.9539 Loop time of 67.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.826 hours/ns, 14.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.564 | 67.564 | 67.564 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036769 | 0.036769 | 0.036769 | 0.0 | 0.05 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.23 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359301868924, Press = -0.0900389732552931 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13860.986 -13860.986 -14009.37 -14009.37 287.05929 287.05929 48069.519 48069.519 1798.9539 1798.9539 144000 -13853.364 -13853.364 -14004.741 -14004.741 292.84935 292.84935 48213.7 48213.7 -1754.0468 -1754.0468 Loop time of 67.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.416 | 67.416 | 67.416 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036454 | 0.036454 | 0.036454 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.23 Other | | 0.01728 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310820.0 ave 310820 max 310820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310820 Ave neighs/atom = 77.705000 Neighbor list builds = 0 Dangerous builds = 0 48145.6344875033 LAMMPS calculation completed