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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9614516893 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6953 3706.6953 1000 -17486.956 -17486.956 -17648.233 -17648.233 312.00095 312.00095 44102.235 44102.235 1333.7969 1333.7969 Loop time of 123.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.225 hours/ns, 8.116 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.91 | 122.91 | 122.91 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.03 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.2492 | 0.2492 | 0.2492 | 0.0 | 0.20 Other | | 0.01878 | | | 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17486.956 -17486.956 -17648.233 -17648.233 312.00095 312.00095 44102.235 44102.235 1333.7969 1333.7969 2000 -17496.299 -17496.299 -17642.768 -17642.768 283.35486 283.35486 44119.264 44119.264 772.66172 772.66172 Loop time of 127.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.308 hours/ns, 7.867 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.89 | 126.89 | 126.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.13 Other | | 0.01855 | | | 0.01 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: 359480.0 ave 359480 max 359480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359480 Ave neighs/atom = 89.870000 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.638 -17454.638 -17621.337 -17621.337 322.48992 322.48992 44221.433 44221.433 -764.51761 -764.51761 3000 -17453.865 -17453.865 -17625.374 -17625.374 331.7951 331.7951 44187.751 44187.751 368.4196 368.4196 Loop time of 129.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 36.008 hours/ns, 7.714 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.31 | 129.31 | 129.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.05 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.23544 | 0.23544 | 0.23544 | 0.0 | 0.18 Other | | 0.01836 | | | 0.01 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: 361066.0 ave 361066 max 361066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361066 Ave neighs/atom = 90.266500 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.865 -17453.865 -17625.374 -17625.374 331.7951 331.7951 44187.751 44187.751 368.4196 368.4196 4000 -17450.629 -17450.629 -17622.985 -17622.985 333.43389 333.43389 44185.001 44185.001 733.8782 733.8782 Loop time of 126.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.050 hours/ns, 7.925 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.81 | 125.81 | 125.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058165 | 0.058165 | 0.058165 | 0.0 | 0.05 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.29454 | 0.29454 | 0.29454 | 0.0 | 0.23 Other | | 0.01931 | | | 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: 360914.0 ave 360914 max 360914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360914 Ave neighs/atom = 90.228500 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.629 -17450.629 -17622.985 -17622.985 333.43389 333.43389 44185.001 44185.001 733.8782 733.8782 5000 -17455.925 -17455.925 -17628.161 -17628.161 333.20261 333.20261 44213.02 44213.02 -832.20591 -832.20591 Loop time of 127.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.514 hours/ns, 7.822 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.61 | 127.61 | 127.61 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.14 Other | | 0.02277 | | | 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: 360928.0 ave 360928 max 360928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360928 Ave neighs/atom = 90.232000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.231659958833, Press = -464.090183031054 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.925 -17455.925 -17628.161 -17628.161 333.20261 333.20261 44213.02 44213.02 -832.20591 -832.20591 6000 -17449.498 -17449.498 -17618.373 -17618.373 326.70037 326.70037 44244.9 44244.9 -1357.8331 -1357.8331 Loop time of 129.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.995 hours/ns, 7.717 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.3 | 129.3 | 129.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057826 | 0.057826 | 0.057826 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20252 | 0.20252 | 0.20252 | 0.0 | 0.16 Other | | 0.01846 | | | 0.01 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: 359660.0 ave 359660 max 359660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359660 Ave neighs/atom = 89.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71738847781, Press = 2.11359276358315 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.498 -17449.498 -17618.373 -17618.373 326.70037 326.70037 44244.9 44244.9 -1357.8331 -1357.8331 7000 -17455.464 -17455.464 -17627.875 -17627.875 333.54178 333.54178 44154.339 44154.339 1633.1492 1633.1492 Loop time of 120.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.537 hours/ns, 8.283 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.4 | 120.4 | 120.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.25918 | 0.25918 | 0.25918 | 0.0 | 0.21 Other | | 0.01851 | | | 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: 360780.0 ave 360780 max 360780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360780 Ave neighs/atom = 90.195000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98967864087, Press = 25.9971516493958 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.464 -17455.464 -17627.875 -17627.875 333.54178 333.54178 44154.339 44154.339 1633.1492 1633.1492 8000 -17452.291 -17452.291 -17624.297 -17624.297 332.75705 332.75705 44144.962 44144.962 2241.5317 2241.5317 Loop time of 112.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.140 hours/ns, 8.920 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.82 | 111.82 | 111.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066317 | 0.066317 | 0.066317 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.17 Other | | 0.01856 | | | 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: 360802.0 ave 360802 max 360802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360802 Ave neighs/atom = 90.200500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905285267767, Press = -15.0419263115305 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17452.291 -17452.291 -17624.297 -17624.297 332.75705 332.75705 44144.962 44144.962 2241.5317 2241.5317 9000 -17455.621 -17455.621 -17627.248 -17627.248 332.02434 332.02434 44210.456 44210.456 -779.67324 -779.67324 Loop time of 116.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.260 hours/ns, 8.611 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 | 115.9 | 115.9 | 115.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.16 Other | | 0.01841 | | | 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: 361724.0 ave 361724 max 361724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361724 Ave neighs/atom = 90.431000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696007816722, Press = -11.6267131681415 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17455.621 -17455.621 -17627.248 -17627.248 332.02434 332.02434 44210.456 44210.456 -779.67324 -779.67324 10000 -17453.839 -17453.839 -17629.789 -17629.789 340.38689 340.38689 44211.435 44211.435 -873.89646 -873.89646 Loop time of 113.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.655 hours/ns, 8.775 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.66 | 113.66 | 113.66 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20187 | 0.20187 | 0.20187 | 0.0 | 0.18 Other | | 0.03841 | | | 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: 360352.0 ave 360352 max 360352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360352 Ave neighs/atom = 90.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627450935138, Press = -1.10148259323132 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17453.839 -17453.839 -17629.789 -17629.789 340.38689 340.38689 44211.435 44211.435 -873.89646 -873.89646 11000 -17449.648 -17449.648 -17621.73 -17621.73 332.90461 332.90461 44189.464 44189.464 690.10496 690.10496 Loop time of 116.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.305 hours/ns, 8.599 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 | 116.02 | 116.02 | 116.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058107 | 0.058107 | 0.058107 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.17 Other | | 0.01841 | | | 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: 359590.0 ave 359590 max 359590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359590 Ave neighs/atom = 89.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.44690677908, Press = 0.740501119679254 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17449.648 -17449.648 -17621.73 -17621.73 332.90461 332.90461 44189.464 44189.464 690.10496 690.10496 12000 -17454.649 -17454.649 -17624.859 -17624.859 329.28159 329.28159 44159.638 44159.638 1481.5263 1481.5263 Loop time of 110.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.613 hours/ns, 9.074 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.93 | 109.93 | 109.93 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040351 | 0.040351 | 0.040351 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.20 Other | | 0.01885 | | | 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: 361320.0 ave 361320 max 361320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361320 Ave neighs/atom = 90.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.556936873034, Press = -5.71629070136458 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.649 -17454.649 -17624.859 -17624.859 329.28159 329.28159 44159.638 44159.638 1481.5263 1481.5263 13000 -17451.909 -17451.909 -17623.362 -17623.362 331.68753 331.68753 44237.863 44237.863 -1497.5292 -1497.5292 Loop time of 112.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.244 hours/ns, 8.890 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 | 112.23 | 112.23 | 112.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.17 Other | | 0.01867 | | | 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: 361564.0 ave 361564 max 361564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361564 Ave neighs/atom = 90.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874979786019, Press = -10.4035137378307 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.909 -17451.909 -17623.362 -17623.362 331.68753 331.68753 44237.863 44237.863 -1497.5292 -1497.5292 14000 -17459.173 -17459.173 -17627.653 -17627.653 325.93658 325.93658 44246.047 44246.047 -2357.6774 -2357.6774 Loop time of 113.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.616 hours/ns, 8.786 timesteps/s 80.5% CPU use se with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.72 | 114.72 | 114.72 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037418 | 0.037418 | 0.037418 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.15 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: 360962.0 ave 360962 max 360962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360962 Ave neighs/atom = 90.240500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776484882178, Press = 0.0754282819348238 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17478.92 -17478.92 -17639.201 -17639.201 310.07406 310.07406 44131.978 44131.978 969.03312 969.03312 15000 -17473.084 -17473.084 -17633.878 -17633.878 311.06706 311.06706 44138.371 44138.371 1335.4089 1335.4089 Loop time of 119.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.207 hours/ns, 8.365 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.26 | 119.26 | 119.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057765 | 0.057765 | 0.057765 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21362 | 0.21362 | 0.21362 | 0.0 | 0.18 Other | | 0.01855 | | | 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: 360096.0 ave 360096 max 360096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360096 Ave neighs/atom = 90.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.628965633575, Press = -1.41025006058236 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17473.084 -17473.084 -17633.878 -17633.878 311.06706 311.06706 44138.371 44138.371 1335.4089 1335.4089 16000 -17477.707 -17477.707 -17635.336 -17635.336 304.94465 304.94465 44119.893 44119.893 1856.3894 1856.3894 Loop time of 116.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.477 hours/ns, 8.553 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.57 | 116.57 | 116.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077426 | 0.077426 | 0.077426 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 0.22 Other | | 0.01842 | | | 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: 360644.0 ave 360644 max 360644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360644 Ave neighs/atom = 90.161000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.569272269301, Press = -1.20315777843907 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17477.707 -17477.707 -17635.336 -17635.336 304.94465 304.94465 44119.893 44119.893 1856.3894 1856.3894 17000 -17473.525 -17473.525 -17639.439 -17639.439 320.972 320.972 44100.287 44100.287 2445.0162 2445.0162 Loop time of 117.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.602 hours/ns, 8.520 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.15 | 117.15 | 117.15 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037571 | 0.037571 | 0.037571 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.14 Other | | 0.01851 | | | 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: 360568.0 ave 360568 max 360568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360568 Ave neighs/atom = 90.142000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.586411163731, Press = -6.24667864761441 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17473.525 -17473.525 -17639.439 -17639.439 320.972 320.972 44100.287 44100.287 2445.0162 2445.0162 18000 -17479.4 -17479.4 -17637.429 -17637.429 305.71757 305.71757 44135.935 44135.935 907.08115 907.08115 Loop time of 111.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.107 hours/ns, 8.930 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037282 | 0.037282 | 0.037282 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20122 | 0.20122 | 0.20122 | 0.0 | 0.18 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: 360304.0 ave 360304 max 360304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360304 Ave neighs/atom = 90.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.43778470483, Press = -6.91709398236006 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17479.4 -17479.4 -17637.429 -17637.429 305.71757 305.71757 44135.935 44135.935 907.08115 907.08115 19000 -17476.673 -17476.673 -17635.283 -17635.283 306.84223 306.84223 44166.638 44166.638 -122.77053 -122.77053 Loop time of 118.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.009 hours/ns, 8.415 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.58 | 118.58 | 118.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20226 | 0.20226 | 0.20226 | 0.0 | 0.17 Other | | 0.01841 | | | 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: 360388.0 ave 360388 max 360388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360388 Ave neighs/atom = 90.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.482509339654, Press = -5.02240904407466 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17476.673 -17476.673 -17635.283 -17635.283 306.84223 306.84223 44166.638 44166.638 -122.77053 -122.77053 20000 -17477.46 -17477.46 -17640.963 -17640.963 316.30662 316.30662 44178.081 44178.081 -1051.401 -1051.401 Loop time of 121.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.681 hours/ns, 8.247 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.01 | 121.01 | 121.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037686 | 0.037686 | 0.037686 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.15 Other | | 0.01849 | | | 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: 359932.0 ave 359932 max 359932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359932 Ave neighs/atom = 89.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.511987174864, Press = -3.44258933622833 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17477.46 -17477.46 -17640.963 -17640.963 316.30662 316.30662 44178.081 44178.081 -1051.401 -1051.401 21000 -17473.854 -17473.854 -17634.054 -17634.054 309.91936 309.91936 44185.327 44185.327 -708.64049 -708.64049 Loop time of 117.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.622 hours/ns, 8.515 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.18 | 117.18 | 117.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 0.03 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.20606 | 0.20606 | 0.20606 | 0.0 | 0.18 Other | | 0.01856 | | | 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: 359400.0 ave 359400 max 359400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359400 Ave neighs/atom = 89.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.624275733027, Press = -2.79362719376048 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17473.854 -17473.854 -17634.054 -17634.054 309.91936 309.91936 44185.327 44185.327 -708.64049 -708.64049 22000 -17470.254 -17470.254 -17631.305 -17631.305 311.56454 311.56454 44187.719 44187.719 -480.77163 -480.77163 Loop time of 117.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.512 hours/ns, 8.544 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.7 | 116.7 | 116.7 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 0.05 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.26256 | 0.26256 | 0.26256 | 0.0 | 0.22 Other | | 0.01848 | | | 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: 359878.0 ave 359878 max 359878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359878 Ave neighs/atom = 89.969500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703279736113, Press = -1.5882974724911 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17470.254 -17470.254 -17631.305 -17631.305 311.56454 311.56454 44187.719 44187.719 -480.77163 -480.77163 23000 -17477.331 -17477.331 -17637.969 -17637.969 310.76523 310.76523 44179.925 44179.925 -837.49032 -837.49032 Loop time of 117.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.532 hours/ns, 8.539 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.87 | 116.87 | 116.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037508 | 0.037508 | 0.037508 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.16 Other | | 0.01856 | | | 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: 360122.0 ave 360122 max 360122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360122 Ave neighs/atom = 90.030500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774445631234, Press = -0.852046229660439 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17477.331 -17477.331 -17637.969 -17637.969 310.76523 310.76523 44179.925 44179.925 -837.49032 -837.49032 24000 -17475.35 -17475.35 -17635.515 -17635.515 309.85148 309.85148 44181.227 44181.227 -766.60132 -766.60132 Loop time of 113.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.86 | 112.86 | 112.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057471 | 0.057471 | 0.057471 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.14 Other | | 0.01841 | | | 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: 359392.0 ave 359392 max 359392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359392 Ave neighs/atom = 89.848000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.753417060179, Press = 0.630501667663605 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17475.35 -17475.35 -17635.515 -17635.515 309.85148 309.85148 44181.227 44181.227 -766.60132 -766.60132 25000 -17471.766 -17471.766 -17635.443 -17635.443 316.64462 316.64462 44174.495 44174.495 -309.9035 -309.9035 Loop time of 112.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.159 hours/ns, 8.915 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.95 | 111.95 | 111.95 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039504 | 0.039504 | 0.039504 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 0.15 Other | | 0.01864 | | | 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: 360020.0 ave 360020 max 360020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360020 Ave neighs/atom = 90.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742081748402, Press = 2.98948899868172 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17471.766 -17471.766 -17635.443 -17635.443 316.64462 316.64462 44174.495 44174.495 -309.9035 -309.9035 26000 -17479.365 -17479.365 -17640.083 -17640.083 310.92 310.92 44133.217 44133.217 831.03795 831.03795 Loop time of 106.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.715 hours/ns, 9.348 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.76 | 106.76 | 106.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037454 | 0.037454 | 0.037454 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.15 Other | | 0.01856 | | | 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: 359780.0 ave 359780 max 359780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359780 Ave neighs/atom = 89.945000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.702887289405, Press = 3.12200199271687 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17479.365 -17479.365 -17640.083 -17640.083 310.92 310.92 44133.217 44133.217 831.03795 831.03795 27000 -17472.64 -17472.64 -17635.853 -17635.853 315.74664 315.74664 44147.26 44147.26 732.03658 732.03658 Loop time of 107.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.931 hours/ns, 9.281 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.46 | 107.46 | 107.46 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21501 | 0.21501 | 0.21501 | 0.0 | 0.20 Other | | 0.04403 | | | 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: 360368.0 ave 360368 max 360368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360368 Ave neighs/atom = 90.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684208935442, Press = 0.480972007608173 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17472.64 -17472.64 -17635.853 -17635.853 315.74664 315.74664 44147.26 44147.26 732.03658 732.03658 28000 -17474.522 -17474.522 -17637.592 -17637.592 315.47037 315.47037 44146.309 44146.309 581.5496 581.5496 Loop time of 105.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.241 hours/ns, 9.500 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.05 | 105.05 | 105.05 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.15 Other | | 0.01809 | | | 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: 360342.0 ave 360342 max 360342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360342 Ave neighs/atom = 90.085500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708626696801, Press = -0.128018628556857 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17474.522 -17474.522 -17637.592 -17637.592 315.47037 315.47037 44146.309 44146.309 581.5496 581.5496 29000 -17473.416 -17473.416 -17635.031 -17635.031 312.65447 312.65447 44138.28 44138.28 1170.1997 1170.1997 Loop time of 109.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.443 hours/ns, 9.125 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.31 | 109.31 | 109.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077815 | 0.077815 | 0.077815 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1844 | 0.1844 | 0.1844 | 0.0 | 0.17 Other | | 0.02049 | | | 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: 360420.0 ave 360420 max 360420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360420 Ave neighs/atom = 90.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809784883589, Press = -0.439883588461486 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.416 -17473.416 -17635.031 -17635.031 312.65447 312.65447 44138.28 44138.28 1170.1997 1170.1997 30000 -17471.856 -17471.856 -17635.701 -17635.701 316.96965 316.96965 44137.104 44137.104 1231.9446 1231.9446 Loop time of 109.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.444 hours/ns, 9.124 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.35 | 109.35 | 109.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.1926 | 0.1926 | 0.1926 | 0.0 | 0.18 Other | | 0.01858 | | | 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: 360930.0 ave 360930 max 360930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360930 Ave neighs/atom = 90.232500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809504321235, Press = -0.656899550551221 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17471.856 -17471.856 -17635.701 -17635.701 316.96965 316.96965 44137.104 44137.104 1231.9446 1231.9446 31000 -17477.788 -17477.788 -17639.014 -17639.014 311.90252 311.90252 44122.045 44122.045 1400.2556 1400.2556 Loop time of 107.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.796 hours/ns, 9.323 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.02 | 107.02 | 107.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057846 | 0.057846 | 0.057846 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.15 Other | | 0.0269 | | | 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: 360616.0 ave 360616 max 360616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360616 Ave neighs/atom = 90.154000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827496035192, Press = -1.43280812774425 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17477.788 -17477.788 -17639.014 -17639.014 311.90252 311.90252 44122.045 44122.045 1400.2556 1400.2556 32000 -17473.883 -17473.883 -17636.845 -17636.845 315.26102 315.26102 44142.855 44142.855 902.24278 902.24278 Loop time of 105.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.263 hours/ns, 9.493 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.09 | 105.09 | 105.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057398 | 0.057398 | 0.057398 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18191 | 0.18191 | 0.18191 | 0.0 | 0.17 Other | | 0.01851 | | | 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: 360254.0 ave 360254 max 360254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360254 Ave neighs/atom = 90.063500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875016609949, Press = -3.11203333320955 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17473.883 -17473.883 -17636.845 -17636.845 315.26102 315.26102 44142.855 44142.855 902.24278 902.24278 33000 -17470.393 -17470.393 -17633.074 -17633.074 314.71821 314.71821 44175.354 44175.354 -86.408461 -86.408461 Loop time of 108.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.141 hours/ns, 9.216 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.27 | 108.27 | 108.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037681 | 0.037681 | 0.037681 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.17 Other | | 0.01855 | | | 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: 359664.0 ave 359664 max 359664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359664 Ave neighs/atom = 89.916000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923357089832, Press = -2.63091638177501 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17470.393 -17470.393 -17633.074 -17633.074 314.71821 314.71821 44175.354 44175.354 -86.408461 -86.408461 34000 -17476.282 -17476.282 -17637.71 -17637.71 312.29311 312.29311 44183.505 44183.505 -992.748 -992.748 Loop time of 105.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.403 hours/ns, 9.447 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 | 105.6 | 105.6 | 105.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037483 | 0.037483 | 0.037483 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.18 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: 359652.0 ave 359652 max 359652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359652 Ave neighs/atom = 89.913000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996320154333, Press = -1.70989698343199 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17476.282 -17476.282 -17637.71 -17637.71 312.29311 312.29311 44183.505 44183.505 -992.748 -992.748 35000 -17475.038 -17475.038 -17634.502 -17634.502 308.49435 308.49435 44183.116 44183.116 -657.04545 -657.04545 Loop time of 101.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.307 hours/ns, 9.813 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.64 | 101.64 | 101.64 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0635 | 0.0635 | 0.0635 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18177 | 0.18177 | 0.18177 | 0.0 | 0.18 Other | | 0.01835 | | | 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: 359222.0 ave 359222 max 359222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359222 Ave neighs/atom = 89.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026385634352, Press = -1.36458290067927 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17475.038 -17475.038 -17634.502 -17634.502 308.49435 308.49435 44183.116 44183.116 -657.04545 -657.04545 36000 -17475.18 -17475.18 -17637.089 -17637.089 313.22312 313.22312 44210.815 44210.815 -1953.2909 -1953.2909 Loop time of 97.7235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.145 hours/ns, 10.233 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.503 | 97.503 | 97.503 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.17 Other | | 0.02009 | | | 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: 359840.0 ave 359840 max 359840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359840 Ave neighs/atom = 89.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013186645595, Press = -0.800956010104629 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17475.18 -17475.18 -17637.089 -17637.089 313.22312 313.22312 44210.815 44210.815 -1953.2909 -1953.2909 37000 -17472.744 -17472.744 -17635.087 -17635.087 314.06231 314.06231 44254.339 44254.339 -3657.1312 -3657.1312 Loop time of 96.5139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.809 hours/ns, 10.361 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.293 | 96.293 | 96.293 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037887 | 0.037887 | 0.037887 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.17 Other | | 0.01851 | | | 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: 358712.0 ave 358712 max 358712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358712 Ave neighs/atom = 89.678000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029474468657, Press = 0.694844690209294 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17472.744 -17472.744 -17635.087 -17635.087 314.06231 314.06231 44254.339 44254.339 -3657.1312 -3657.1312 38000 -17479.884 -17479.884 -17640.449 -17640.449 310.62383 310.62383 44189.967 44189.967 -1583.3173 -1583.3173 Loop time of 97.5222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.089 hours/ns, 10.254 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.285 | 97.285 | 97.285 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037206 | 0.037206 | 0.037206 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18172 | 0.18172 | 0.18172 | 0.0 | 0.19 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: 358322.0 ave 358322 max 358322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358322 Ave neighs/atom = 89.580500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.988405532495, Press = 0.756080679681053 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17479.884 -17479.884 -17640.449 -17640.449 310.62383 310.62383 44189.967 44189.967 -1583.3173 -1583.3173 39000 -17474.818 -17474.818 -17637.192 -17637.192 314.12195 314.12195 44174.425 44174.425 -480.95571 -480.95571 Loop time of 96.5452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.818 hours/ns, 10.358 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.322 | 96.322 | 96.322 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040278 | 0.040278 | 0.040278 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.17 Other | | 0.01861 | | | 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: 358804.0 ave 358804 max 358804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358804 Ave neighs/atom = 89.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.988212476424, Press = 0.544824103120296 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17474.818 -17474.818 -17637.192 -17637.192 314.12195 314.12195 44174.425 44174.425 -480.95571 -480.95571 40000 -17466.716 -17466.716 -17633.176 -17633.176 322.02907 322.02907 44180.328 44180.328 -309.49628 -309.49628 Loop time of 97.9468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.703 | 97.703 | 97.703 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037319 | 0.037319 | 0.037319 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.18805 | 0.18805 | 0.18805 | 0.0 | 0.19 Other | | 0.01864 | | | 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: 359424.0 ave 359424 max 359424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359424 Ave neighs/atom = 89.856000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026035422384, Press = 0.756262505735839 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17466.716 -17466.716 -17633.176 -17633.176 322.02907 322.02907 44180.328 44180.328 -309.49628 -309.49628 41000 -17477.257 -17477.257 -17637.075 -17637.075 309.17832 309.17832 44132.353 44132.353 1199.5078 1199.5078 Loop time of 99.2849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.579 hours/ns, 10.072 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.046 | 99.046 | 99.046 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057839 | 0.057839 | 0.057839 | 0.0 | 0.06 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.16 Other | | 0.01857 | | | 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: 360428.0 ave 360428 max 360428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360428 Ave neighs/atom = 90.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04327099871, Press = -1.5784162964227 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17451.744 -17451.744 -17624.281 -17624.281 333.78362 333.78362 44217.156 44217.156 -797.18128 -797.18128 42000 -17453.326 -17453.326 -17627.354 -17627.354 336.67007 336.67007 44253.28 44253.28 -2465.6995 -2465.6995 Loop time of 96.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.758 hours/ns, 10.381 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 | 96.078 | 96.078 | 96.078 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037416 | 0.037416 | 0.037416 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.20 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: 360468.0 ave 360468 max 360468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360468 Ave neighs/atom = 90.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993904186074, Press = 0.670193145975769 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17453.326 -17453.326 -17627.354 -17627.354 336.67007 336.67007 44253.28 44253.28 -2465.6995 -2465.6995 43000 -17450.031 -17450.031 -17624.189 -17624.189 336.92042 336.92042 44149.988 44149.988 2021.7925 2021.7925 Loop time of 96.8982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.677 | 96.677 | 96.677 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03832 | 0.03832 | 0.03832 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.17 Other | | 0.01848 | | | 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: 359280.0 ave 359280 max 359280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359280 Ave neighs/atom = 89.820000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945675028457, Press = 1.21726091241694 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17450.031 -17450.031 -17624.189 -17624.189 336.92042 336.92042 44149.988 44149.988 2021.7925 2021.7925 44000 -17454.986 -17454.986 -17625.913 -17625.913 330.6695 330.6695 44156.709 44156.709 1587.9819 1587.9819 Loop time of 92.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.733 hours/ns, 10.795 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.421 | 92.421 | 92.421 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.04 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.17 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: 361892.0 ave 361892 max 361892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361892 Ave neighs/atom = 90.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94285802268, Press = -1.11712849773171 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17454.986 -17454.986 -17625.913 -17625.913 330.6695 330.6695 44156.709 44156.709 1587.9819 1587.9819 45000 -17448.4 -17448.4 -17624.156 -17624.156 340.01247 340.01247 44231.23 44231.23 -1262.9231 -1262.9231 Loop time of 91.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.385 hours/ns, 10.943 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 | 91.167 | 91.167 | 91.167 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037586 | 0.037586 | 0.037586 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.18 Other | | 0.01841 | | | 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: 361190.0 ave 361190 max 361190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361190 Ave neighs/atom = 90.297500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985633302259, Press = -1.30092137675688 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17448.4 -17448.4 -17624.156 -17624.156 340.01247 340.01247 44231.23 44231.23 -1262.9231 -1262.9231 46000 -17455.31 -17455.31 -17628.81 -17628.81 335.64798 335.64798 44213.268 44213.268 -1027.7897 -1027.7897 Loop time of 90.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.076 hours/ns, 11.077 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 | 90.058 | 90.058 | 90.058 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 0.04 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.18 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: 360018.0 ave 360018 max 360018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360018 Ave neighs/atom = 90.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011104922189, Press = 0.324610908850156 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17455.31 -17455.31 -17628.81 -17628.81 335.64798 335.64798 44213.268 44213.268 -1027.7897 -1027.7897 47000 -17449.14 -17449.14 -17623.325 -17623.325 336.97187 336.97187 44163.323 44163.323 1649.1515 1649.1515 Loop time of 90.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.234 hours/ns, 11.008 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 | 90.625 | 90.625 | 90.625 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.18 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: 359992.0 ave 359992 max 359992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359992 Ave neighs/atom = 89.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.070732533293, Press = 0.376681369319178 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17449.14 -17449.14 -17623.325 -17623.325 336.97187 336.97187 44163.323 44163.323 1649.1515 1649.1515 48000 -17456.088 -17456.088 -17625.748 -17625.748 328.2199 328.2199 44154.522 44154.522 1650.6271 1650.6271 Loop time of 90.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 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 | 90.742 | 90.742 | 90.742 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.18 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: 361398.0 ave 361398 max 361398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361398 Ave neighs/atom = 90.349500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062776893713, Press = -1.44502493996894 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17456.088 -17456.088 -17625.748 -17625.748 328.2199 328.2199 44154.522 44154.522 1650.6271 1650.6271 49000 -17453.554 -17453.554 -17624.182 -17624.182 330.09262 330.09262 44249.371 44249.371 -2103.4624 -2103.4624 Loop time of 91.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.429 hours/ns, 10.924 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 | 91.324 | 91.324 | 91.324 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037681 | 0.037681 | 0.037681 | 0.0 | 0.04 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 0.18 Other | | 0.02076 | | | 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: 361086.0 ave 361086 max 361086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361086 Ave neighs/atom = 90.271500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063751808576, Press = -1.86764529385978 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17453.554 -17453.554 -17624.182 -17624.182 330.09262 330.09262 44249.371 44249.371 -2103.4624 -2103.4624 50000 -17452.381 -17452.381 -17623.99 -17623.99 331.98845 331.98845 44230.55 44230.55 -1300.8748 -1300.8748 Loop time of 90.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.132 hours/ns, 11.053 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 | 90.26 | 90.26 | 90.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037029 | 0.037029 | 0.037029 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16011 | 0.16011 | 0.16011 | 0.0 | 0.18 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: 359872.0 ave 359872 max 359872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359872 Ave neighs/atom = 89.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.070019548971, Press = 0.520000605673105 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume vme v_V_metal Press v_P_metal 50000 -17517.006 -17517.006 -17656.442 -17656.442 269.74964 269.74964 44119.152 44119.152 -768.10996 -768.10996 51000 -17515.17 -17515.17 -17659.049 -17659.049 278.34438 278.34438 44095.729 44095.729 64.799268 64.799268 Loop time of 91.2076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.335 hours/ns, 10.964 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 | 90.989 | 90.989 | 90.989 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038046 | 0.038046 | 0.038046 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.18 Other | | 0.01878 | | | 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: 358014.0 ave 358014 max 358014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358014 Ave neighs/atom = 89.503500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973615255114, Press = -0.532058799929807 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17515.17 -17515.17 -17659.049 -17659.049 278.34438 278.34438 44095.729 44095.729 64.799268 64.799268 52000 -17519.053 -17519.053 -17658.694 -17658.694 270.14627 270.14627 44086.696 44086.696 318.92283 318.92283 Loop time of 88.4708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.575 hours/ns, 11.303 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 | 88.257 | 88.257 | 88.257 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.18 Other | | 0.01822 | | | 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: 358160.0 ave 358160 max 358160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358160 Ave neighs/atom = 89.540000 Neighbor list builds = 0 Dangerous builds = 0 44099.9630985336 LAMMPS calculation completed