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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9617288553 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.962 43665.962 3453.7446 3453.7446 1000 -17507.736 -17507.736 -17661.305 -17661.305 297.08844 297.08844 44155.5 44155.5 -2562.5568 -2562.5568 Loop time of 98.2362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.288 hours/ns, 10.180 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 | 97.953 | 97.953 | 97.953 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087691 | 0.087691 | 0.087691 | 0.0 | 0.09 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.18 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17507.736 -17507.736 -17661.305 -17661.305 297.08844 297.08844 44155.5 44155.5 -2562.5568 -2562.5568 2000 -17517.399 -17517.399 -17655.32 -17655.32 266.81751 266.81751 44102.235 44102.235 -122.03933 -122.03933 Loop time of 99.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.579 hours/ns, 10.072 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 | 99.052 | 99.052 | 99.052 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.04 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.17561 | 0.17561 | 0.17561 | 0.0 | 0.18 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130.00 ave 6130 max 6130 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: 540836.0 ave 540836 max 540836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540836 Ave neighs/atom = 135.20900 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17538.112 -17538.112 -17666.396 -17666.396 248.17417 248.17417 44040.643 44040.643 1059.6392 1059.6392 3000 -17536.904 -17536.904 -17667.247 -17667.247 252.1575 252.1575 44082.109 44082.109 -559.27508 -559.27508 Loop time of 100.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.896 hours/ns, 9.958 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.13 | 100.13 | 100.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058842 | 0.058842 | 0.058842 | 0.0 | 0.06 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.21635 | 0.21635 | 0.21635 | 0.0 | 0.22 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: 6135.00 ave 6135 max 6135 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: 541196.0 ave 541196 max 541196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541196 Ave neighs/atom = 135.29900 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17536.904 -17536.904 -17667.247 -17667.247 252.1575 252.1575 44082.109 44082.109 -559.27508 -559.27508 4000 -17535.355 -17535.355 -17660.994 -17660.994 243.05635 243.05635 44061.475 44061.475 786.95249 786.95249 Loop time of 99.2931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.581 hours/ns, 10.071 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 | 99.039 | 99.039 | 99.039 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059289 | 0.059289 | 0.059289 | 0.0 | 0.06 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.15633 | 0.15633 | 0.15633 | 0.0 | 0.16 Other | | 0.03832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119.00 ave 6119 max 6119 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: 541092.0 ave 541092 max 541092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541092 Ave neighs/atom = 135.27300 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.355 -17535.355 -17660.994 -17660.994 243.05635 243.05635 44061.475 44061.475 786.95249 786.95249 5000 -17539.097 -17539.097 -17669.956 -17669.956 253.15465 253.15465 44041.325 44041.325 863.77981 863.77981 Loop time of 102.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.377 hours/ns, 9.789 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.88 | 101.88 | 101.88 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059745 | 0.059745 | 0.059745 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.1974 | 0.1974 | 0.1974 | 0.0 | 0.19 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: 6147.00 ave 6147 max 6147 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: 541300.0 ave 541300 max 541300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541300 Ave neighs/atom = 135.32500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.827124599007, Press = -540.260975238111 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17539.097 -17539.097 -17669.956 -17669.956 253.15465 253.15465 44041.325 44041.325 863.77981 863.77981 6000 -17534.633 -17534.633 -17665.688 -17665.688 253.534 253.534 44116.044 44116.044 -1785.6655 -1785.6655 Loop time of 97.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.136 hours/ns, 10.236 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.43 | 97.43 | 97.43 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03912 | 0.03912 | 0.03912 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.203 | 0.203 | 0.203 | 0.0 | 0.21 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 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: 541434.0 ave 541434 max 541434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541434 Ave neighs/atom = 135.35850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954485080739, Press = -25.2552581813717 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.633 -17534.633 -17665.688 -17665.688 253.534 253.534 44116.044 44116.044 -1785.6655 -1785.6655 7000 -17539.627 -17539.627 -17666.307 -17666.307 245.07111 245.07111 44017.68 44017.68 2013.9296 2013.9296 Loop time of 100.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.917 hours/ns, 9.950 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 | 100.16 | 100.16 | 100.16 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079034 | 0.079034 | 0.079034 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.20066 | 0.20066 | 0.20066 | 0.0 | 0.20 Other | | 0.0583 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168.00 ave 6168 max 6168 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: 540950.0 ave 540950 max 540950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540950 Ave neighs/atom = 135.23750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.100219562026, Press = -14.3843397950436 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17539.627 -17539.627 -17666.307 -17666.307 245.07111 245.07111 44017.68 44017.68 2013.9296 2013.9296 8000 -17537.266 -17537.266 -17667.231 -17667.231 251.42484 251.42484 44103.076 44103.076 -1408.258 -1408.258 Loop time of 98.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.484 hours/ns, 10.107 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 | 98.68 | 98.68 | 98.68 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.20358 | 0.20358 | 0.20358 | 0.0 | 0.21 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: 6142.00 ave 6142 max 6142 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: 541400.0 ave 541400 max 541400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541400 Ave neighs/atom = 135.35000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980290623662, Press = -22.9507112425481 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17537.266 -17537.266 -17667.231 -17667.231 251.42484 251.42484 44103.076 44103.076 -1408.258 -1408.258 9000 -17536.676 -17536.676 -17668.425 -17668.425 254.87662 254.87662 44054.745 44054.745 585.58479 585.58479 Loop time of 103.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.848 hours/ns, 9.629 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 | 103.54 | 103.54 | 103.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050545 | 0.050545 | 0.050545 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24841 | 0.24841 | 0.24841 | 0.0 | 0.24 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: 6175.00 ave 6175 max 6175 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: 541012.0 ave 541012 max 541012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541012 Ave neighs/atom = 135.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952233813264, Press = -3.87919731606903 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17536.676 -17536.676 -17668.425 -17668.425 254.87662 254.87662 44054.745 44054.745 585.58479 585.58479 10000 -17537.626 -17537.626 -17668.608 -17668.608 253.39362 253.39362 44078.87 44078.87 -558.91261 -558.91261 Loop time of 103.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.636 hours/ns, 9.700 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 | 102.82 | 102.82 | 102.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04506 | 0.04506 | 0.04506 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20184 | 0.20184 | 0.20184 | 0.0 | 0.20 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 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: 541102.0 ave 541102 max 541102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541102 Ave neighs/atom = 135.27550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954954341265, Press = -12.2614020939463 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17537.626 -17537.626 -17668.608 -17668.608 253.39362 253.39362 44078.87 44078.87 -558.91261 -558.91261 11000 -17540.242 -17540.242 -17670.126 -17670.126 251.26936 251.26936 44076.205 44076.205 -607.38348 -607.38348 Loop time of 99.1796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.550 hours/ns, 10.083 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 | 98.929 | 98.929 | 98.929 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041398 | 0.041398 | 0.041398 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.19047 | 0.19047 | 0.19047 | 0.0 | 0.19 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6232.00 ave 6232 max 6232 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: 541060.0 ave 541060 max 541060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541060 Ave neighs/atom = 135.26500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926103231636, Press = 1.99943086868804 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17540.242 -17540.242 -17670.126 -17670.126 251.26936 251.26936 44076.205 44076.205 -607.38348 -607.38348 12000 -17536.648 -17536.648 -17668.386 -17668.386 254.85747 254.85747 44017.421 44017.421 2039.1992 2039.1992 Loop time of 96.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.887 hours/ns, 10.331 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.577 | 96.577 | 96.577 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038227 | 0.038227 | 0.038227 | 0.0 | 0.04 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.17 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: 6055.00 ave 6055 max 6055 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: 540914.0 ave 540914 max 540914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540914 Ave neighs/atom = 135.22850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904408927128, Press = -11.9529192088646 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.648 -17536.648 -17668.386 -17668.386 254.85747 254.85747 44017.421 44017.421 2039.1992 2039.1992 13000 -17538.148 -17538.148 -17670.592 -17670.592 256.22169 256.22169 44101.952 44101.952 -1726.1112 -1726.1112 Loop time of 98.9516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.487 hours/ns, 10.106 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 | 98.693 | 98.693 | 98.693 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 0.20 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171.00 ave 6171 max 6171 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: 541358.0 ave 541358 max 541358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541358 Ave neighs/atom = 135.33950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741513033393, Press = -2.27680953490549 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17538.148 -17538.148 -17670.592 -17670.592 256.22169 256.22169 44101.952 44101.952 -1726.1112 -1726.1112 14000 -17535.729 -17535.729 -17668.352 -17668.352 256.56822 256.56822 44045.953 44045.953 831.17095 831.17095 Loop time of 103.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.683 hours/ns, 9.685 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.02 | 103.02 | 103.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038891 | 0.038891 | 0.038891 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.18 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: 6105.00 ave 6105 max 6105 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: 540886.0 ave 540886 max 540886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540886 Ave neighs/atom = 135.22150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.695616367553, Press = -4.47660363752818 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17535.729 -17535.729 -17668.352 -17668.352 256.56822 256.56822 44045.953 44045.953 831.17095 831.17095 15000 -17544.186 -17544.186 -17672.029 -17672.029 247.32201 247.32201 44081.518 44081.518 -1114.3246 -1114.3246 Loop time of 98.4038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.334 hours/ns, 10.162 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 | 98.185 | 98.185 | 98.185 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.16 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198.00 ave 6198 max 6198 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: 541156.0 ave 541156 max 541156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541156 Ave neighs/atom = 135.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630505444543, Press = -4.318471712146 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17544.186 -17544.186 -17672.029 -17672.029 247.32201 247.32201 44081.518 44081.518 -1114.3246 -1114.3246 16000 -17535.681 -17535.681 -17667.497 -17667.497 255.00775 255.00775 44053.684 44053.684 573.32253 573.32253 Loop time of 97.0821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.967 hours/ns, 10.301 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 | 96.805 | 96.805 | 96.805 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058759 | 0.058759 | 0.058759 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.19995 | 0.19995 | 0.19995 | 0.0 | 0.21 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166.00 ave 6166 max 6166 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: 540990.0 ave 540990 max 540990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540990 Ave neighs/atom = 135.24750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.60491698456, Press = -1.33057998126736 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17535.681 -17535.681 -17667.497 -17667.497 255.00775 255.00775 44053.684 44053.684 573.32253 573.32253 17000 -17541.409 -17541.409 -17671.587 -17671.587 251.83903 251.83903 44066.663 44066.663 -362.46222 -362.46222 Loop time of 99.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.732 hours/ns, 10.016 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.596 | 99.596 | 99.596 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039415 | 0.039415 | 0.039415 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.182 | 0.182 | 0.182 | 0.0 | 0.18 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213.00 ave 6213 max 6213 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: 541174.0 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.29350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.573079707851, Press = -6.25916533814139 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17541.409 -17541.409 -17671.587 -17671.587 251.83903 251.83903 44066.663 44066.663 -362.46222 -362.46222 18000 -17536.942 -17536.942 -17666.745 -17666.745 251.11099 251.11099 44073.522 44073.522 -124.24857 -124.24857 Loop time of 103.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.831 hours/ns, 9.635 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.42 | 103.42 | 103.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11777 | 0.11777 | 0.11777 | 0.0 | 0.11 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.23974 | 0.23974 | 0.23974 | 0.0 | 0.23 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: 6153.00 ave 6153 max 6153 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: 541046.0 ave 541046 max 541046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541046 Ave neighs/atom = 135.26150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.639359463058, Press = 0.97905997205784 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17536.942 -17536.942 -17666.745 -17666.745 251.11099 251.11099 44073.522 44073.522 -124.24857 -124.24857 19000 -17537.458 -17537.458 -17668.062 -17668.062 252.66201 252.66201 44040.631 44040.631 1099.8341 1099.8341 Loop time of 98.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.428 hours/ns, 10.128 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.486 | 98.486 | 98.486 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.19749 | 0.19749 | 0.19749 | 0.0 | 0.20 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171.00 ave 6171 max 6171 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: 541016.0 ave 541016 max 541016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541016 Ave neighs/atom = 135.25400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.615697338389, Press = -5.58546150477466 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17537.458 -17537.458 -17668.062 -17668.062 252.66201 252.66201 44040.631 44040.631 1099.8341 1099.8341 20000 -17537.829 -17537.829 -17667.669 -17667.669 251.18428 251.18428 44105.731 44105.731 -1625.8773 -1625.8773 Loop time of 100.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.867 hours/ns, 9.968 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 | 100.06 | 100.06 | 100.06 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040571 | 0.040571 | 0.040571 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20549 | 0.20549 | 0.20549 | 0.0 | 0.20 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6226.00 ave 6226 max 6226 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: 541310.0 ave 541310 max 541310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541310 Ave neighs/atom = 135.32750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.589981036787, Press = -1.18569384774009 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17537.829 -17537.829 -17667.669 -17667.669 251.18428 251.18428 44105.731 44105.731 -1625.8773 -1625.8773 21000 -17536.074 -17536.074 -17669.284 -17669.284 257.70509 257.70509 44036.234 44036.234 1176.8266 1176.8266 Loop time of 97.4885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.080 hours/ns, 10.258 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.23 | 97.23 | 97.23 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039199 | 0.039199 | 0.039199 | 0.0 | 0.04 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.21 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209.00 ave 6209 max 6209 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: 540954.0 ave 540954 max 540954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540954 Ave neighs/atom = 135.23850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.62433545552, Press = -2.36782304948632 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17536.074 -17536.074 -17669.284 -17669.284 257.70509 257.70509 44036.234 44036.234 1176.8266 1176.8266 22000 -17542.812 -17542.812 -17669.814 -17669.814 245.69304 245.69304 44086.898 44086.898 -1084.1718 -1084.1718 Loop time of 96.4843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.801 hours/ns, 10.364 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.255 | 96.255 | 96.255 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039264 | 0.039264 | 0.039264 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.17167 | 0.17167 | 0.17167 | 0.0 | 0.18 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: 6218.00 ave 6218 max 6218 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: 541206.0 ave 541206 max 541206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541206 Ave neighs/atom = 135.30150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.645984493437, Press = -2.31354421736617 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17542.812 -17542.812 -17669.814 -17669.814 245.69304 245.69304 44086.898 44086.898 -1084.1718 -1084.1718 23000 -17535.085 -17535.085 -17667.677 -17667.677 256.50819 256.50819 44021.527 44021.527 1962.0537 1962.0537 Loop time of 102.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.565 hours/ns, 9.724 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.51 | 102.51 | 102.51 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071033 | 0.071033 | 0.071033 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.21657 | 0.21657 | 0.21657 | 0.0 | 0.21 Other | | 0.03822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 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: 541018.0 ave 541018 max 541018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541018 Ave neighs/atom = 135.25450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61253354258, Press = -1.16805576171617 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17535.085 -17535.085 -17667.677 -17667.677 256.50819 256.50819 44021.527 44021.527 1962.0537 1962.0537 24000 -17537.901 -17537.901 -17666.287 -17666.287 248.37193 248.37193 44120.358 44120.358 -2101.0515 -2101.0515 Loop time of 99.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.638 hours/ns, 10.050 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.19 | 99.19 | 99.19 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09084 | 0.09084 | 0.09084 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.18 Other | | 0.0383 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6205.00 ave 6205 max 6205 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: 541346.0 ave 541346 max 541346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541346 Ave neighs/atom = 135.33650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652378019817, Press = -4.60287851989484 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17537.901 -17537.901 -17666.287 -17666.287 248.37193 248.37193 44120.358 44120.358 -2101.0515 -2101.0515 25000 -17537.028 -17537.028 -17666.581 -17666.581 250.62812 250.62812 44040.235 44040.235 1162.611 1162.611 Loop time of 98.7392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.428 hours/ns, 10.128 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 | 98.419 | 98.419 | 98.419 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059127 | 0.059127 | 0.059127 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.25 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145.00 ave 6145 max 6145 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: 540970.0 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.24250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658823470763, Press = 0.503552717334294 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17537.028 -17537.028 -17666.581 -17666.581 250.62812 250.62812 44040.235 44040.235 1162.611 1162.611 26000 -17534.013 -17534.013 -17664.69 -17664.69 252.80267 252.80267 44064.007 44064.007 403.11908 403.11908 Loop time of 101.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.082 hours/ns, 9.892 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.85 | 100.85 | 100.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039729 | 0.039729 | 0.039729 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 0.18 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189.00 ave 6189 max 6189 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: 541314.0 ave 541314 max 541314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541314 Ave neighs/atom = 135.32850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.693611064307, Press = -3.29788223488926 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17534.013 -17534.013 -17664.69 -17664.69 252.80267 252.80267 44064.007 44064.007 403.11908 403.11908 27000 -17538.644 -17538.644 -17668.259 -17668.259 250.74964 250.74964 44084.679 44084.679 -773.0352 -773.0352 Loop time of 96.6671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.852 hours/ns, 10.345 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 | 96.449 | 96.449 | 96.449 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039262 | 0.039262 | 0.039262 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.17 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: 6187.00 ave 6187 max 6187 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: 541236.0 ave 541236 max 541236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541236 Ave neighs/atom = 135.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.723623031432, Press = -0.448681349993296 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17538.644 -17538.644 -17668.259 -17668.259 250.74964 250.74964 44084.679 44084.679 -773.0352 -773.0352 28000 -17536.366 -17536.366 -17667.075 -17667.075 252.86582 252.86582 44039.278 44039.278 1301.1133 1301.1133 Loop time of 98.3154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.310 hours/ns, 10.171 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 | 98.078 | 98.078 | 98.078 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059026 | 0.059026 | 0.059026 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 0.16 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: 6193.00 ave 6193 max 6193 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: 541022.0 ave 541022 max 541022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541022 Ave neighs/atom = 135.25550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808567278002, Press = -1.64762502978209 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17536.366 -17536.366 -17667.075 -17667.075 252.86582 252.86582 44039.278 44039.278 1301.1133 1301.1133 29000 -17537.148 -17537.148 -17667.017 -17667.017 251.24007 251.24007 44114.828 44114.828 -1904.215 -1904.215 Loop time of 92.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.558 hours/ns, 10.869 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.765 | 91.765 | 91.765 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042129 | 0.042129 | 0.042129 | 0.0 | 0.05 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.20 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 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: 541314.0 ave 541314 max 541314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541314 Ave neighs/atom = 135.32850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851696345112, Press = -1.87229759664741 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17537.148 -17537.148 -17667.017 -17667.017 251.24007 251.24007 44114.828 44114.828 -1904.215 -1904.215 30000 -17537.64 -17537.64 -17667.825 -17667.825 251.85178 251.85178 43975.139 43975.139 3795.4948 3795.4948 Loop time of 87.0191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.172 hours/ns, 11.492 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.8 | 86.8 | 86.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.18 Other | | 0.01987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167.00 ave 6167 max 6167 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: 540936.0 ave 540936 max 540936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540936 Ave neighs/atom = 135.23400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859857342758, Press = 1.26034811145085 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17537.64 -17537.64 -17667.825 -17667.825 251.85178 251.85178 43975.139 43975.139 3795.4948 3795.4948 31000 -17538.546 -17538.546 -17665.301 -17665.301 245.21581 245.21581 44099.908 44099.908 -1152.3619 -1152.3619 Loop time of 83.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.054 | 83.054 | 83.054 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038977 | 0.038977 | 0.038977 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.19 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: 6170.00 ave 6170 max 6170 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: 541650.0 ave 541650 max 541650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541650 Ave neighs/atom = 135.41250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.798494422923, Press = -2.67458346921664 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17538.546 -17538.546 -17665.301 -17665.301 245.21581 245.21581 44099.908 44099.908 -1152.3619 -1152.3619 32000 -17533.393 -17533.393 -17666.946 -17666.946 258.36834 258.36834 44064.231 44064.231 264.07843 264.07843 Loop time of 79.4129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.059 hours/ns, 12.592 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 | 79.193 | 79.193 | 79.193 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.21 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: 6166.00 ave 6166 max 6166 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: 540976.0 ave 540976 max 540976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540976 Ave neighs/atom = 135.24400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832273956229, Press = 0.449401642912618 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17533.393 -17533.393 -17666.946 -17666.946 258.36834 258.36834 44064.231 44064.231 264.07843 264.07843 33000 -17537.995 -17537.995 -17669.276 -17669.276 253.97181 253.97181 44059.473 44059.473 212.65416 212.65416 Loop time of 79.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.108 hours/ns, 12.564 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 | 79.375 | 79.375 | 79.375 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038537 | 0.038537 | 0.038537 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.159 | 0.159 | 0.159 | 0.0 | 0.20 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 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: 541178.0 ave 541178 max 541178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541178 Ave neighs/atom = 135.29450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888207917876, Press = -2.15688309166089 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17537.995 -17537.995 -17669.276 -17669.276 253.97181 253.97181 44059.473 44059.473 212.65416 212.65416 34000 -17529.251 -17529.251 -17665.36 -17665.36 263.31257 263.31257 44100.084 44100.084 -911.58273 -911.58273 Loop time of 79.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 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 | 79.417 | 79.417 | 79.417 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.20 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: 6168.00 ave 6168 max 6168 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: 541154.0 ave 541154 max 541154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541154 Ave neighs/atom = 135.28850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937900195984, Press = -0.321207597057599 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17529.251 -17529.251 -17665.36 -17665.36 263.31257 263.31257 44100.084 44100.084 -911.58273 -911.58273 35000 -17536.972 -17536.972 -17666.789 -17666.789 251.13961 251.13961 44042.314 44042.314 1160.2197 1160.2197 Loop time of 80.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.253 hours/ns, 12.483 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 | 79.893 | 79.893 | 79.893 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.05 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130.00 ave 6130 max 6130 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: 541036.0 ave 541036 max 541036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541036 Ave neighs/atom = 135.25900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987821384419, Press = -1.0889138941515 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17536.972 -17536.972 -17666.789 -17666.789 251.13961 251.13961 44042.314 44042.314 1160.2197 1160.2197 36000 -17540.3 -17540.3 -17668.906 -17668.906 248.79732 248.79732 44073.881 44073.881 -431.38927 -431.38927 Loop time of 80.027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.230 hours/ns, 12.496 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 | 79.81 | 79.81 | 79.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.20 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170.00 ave 6170 max 6170 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: 541238.0 ave 541238 max 541238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541238 Ave neighs/atom = 135.30950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945071291815, Press = -1.17065649064359 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17540.3 -17540.3 -17668.906 -17668.906 248.79732 248.79732 44073.881 44073.881 -431.38927 -431.38927 37000 -17533.528 -17533.528 -17664.546 -17664.546 253.46313 253.46313 44071.214 44071.214 190.1522 190.1522 Loop time of 79.4566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.071 hours/ns, 12.585 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.242 | 79.242 | 79.242 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038384 | 0.038384 | 0.038384 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.20 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: 6134.00 ave 6134 max 6134 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: 540962.0 ave 540962 max 540962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540962 Ave neighs/atom = 135.24050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961571572176, Press = -0.507131944195939 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17533.528 -17533.528 -17664.546 -17664.546 253.46313 253.46313 44071.214 44071.214 190.1522 190.1522 38000 -17539.308 -17539.308 -17668.768 -17668.768 250.45003 250.45003 44047.267 44047.267 718.42579 718.42579 Loop time of 77.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.662 hours/ns, 12.823 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.749 | 77.749 | 77.749 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.17828 | 0.17828 | 0.17828 | 0.0 | 0.23 Other | | 0.01757 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177.00 ave 6177 max 6177 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: 541144.0 ave 541144 max 541144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541144 Ave neighs/atom = 135.28600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983953085842, Press = -1.15777865427927 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17539.308 -17539.308 -17668.768 -17668.768 250.45003 250.45003 44047.267 44047.267 718.42579 718.42579 39000 -17534.567 -17534.567 -17668.238 -17668.238 258.59675 258.59675 44124.042 44124.042 -2332.7057 -2332.7057 Loop time of 78.0118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.670 hours/ns, 12.819 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.783 | 77.783 | 77.783 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.17255 | 0.17255 | 0.17255 | 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: 6130.00 ave 6130 max 6130 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: 541266.0 ave 541266 max 541266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541266 Ave neighs/atom = 135.31650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974915142518, Press = -1.24950717712165 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17534.567 -17534.567 -17668.238 -17668.238 258.59675 258.59675 44124.042 44124.042 -2332.7057 -2332.7057 40000 -17538.101 -17538.101 -17668.796 -17668.796 252.83805 252.83805 44014.544 44014.544 2150.1853 2150.1853 Loop time of 79.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.949 hours/ns, 12.656 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.805 | 78.805 | 78.805 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.20 Other | | 0.01759 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 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: 540800.0 ave 540800 max 540800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540800 Ave neighs/atom = 135.20000 Neighbor list builds = 0 Dangerous builds = 0 44066.8649707562 LAMMPS calculation completed