LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000347853 secs Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Initial system volume: 47419.9735477295 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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 18.05 | 18.05 | 18.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13762.1 -13762.1 -13892.957 -13892.957 253.15 253.15 47419.974 47419.974 -2015.31 -2015.31 1000 -13623.08 -13623.08 -13760.125 -13760.125 265.12316 265.12316 47510.245 47510.245 -1638.8619 -1638.8619 Loop time of 586.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 162.871 hours/ns, 1.706 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.76 | 585.76 | 585.76 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2143 | 0.2143 | 0.2143 | 0.0 | 0.04 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29592 | 0.29592 | 0.29592 | 0.0 | 0.05 Other | | 0.06641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13623.08 -13623.08 -13760.125 -13760.125 265.12316 265.12316 47510.245 47510.245 -1638.8619 -1638.8619 2000 -13632.394 -13632.394 -13761.411 -13761.411 249.59331 249.59331 47476.844 47476.844 -746.67634 -746.67634 Loop time of 620.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.263 hours/ns, 1.613 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.62 | 619.62 | 619.62 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19621 | 0.19621 | 0.19621 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2576 | 0.2576 | 0.2576 | 0.0 | 0.04 Other | | 0.07698 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16232 ave 16232 max 16232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516142 ave 516142 max 516142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516142 Ave neighs/atom = 129.036 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) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13632.394 -13632.394 -13761.411 -13761.411 249.59331 249.59331 47476.844 47476.844 -746.67634 -746.67634 3000 -13627.205 -13627.205 -13764.288 -13764.288 265.19659 265.19659 47478.149 47478.149 -664.38462 -664.38462 Loop time of 614.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.628 hours/ns, 1.628 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 613.63 | 613.63 | 613.63 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2664 | 0.2664 | 0.2664 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31824 | 0.31824 | 0.31824 | 0.0 | 0.05 Other | | 0.04571 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16170 ave 16170 max 16170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515284 ave 515284 max 515284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515284 Ave neighs/atom = 128.821 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) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13627.205 -13627.205 -13764.288 -13764.288 265.19659 265.19659 47478.149 47478.149 -664.38462 -664.38462 4000 -13631.15 -13631.15 -13759.962 -13759.962 249.19631 249.19631 47472.521 47472.521 -692.02436 -692.02436 Loop time of 613.431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.398 hours/ns, 1.630 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.91 | 612.91 | 612.91 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22621 | 0.22621 | 0.22621 | 0.0 | 0.04 Other | | 0.04549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16160 ave 16160 max 16160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517018 ave 517018 max 517018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517018 Ave neighs/atom = 129.255 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) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13631.15 -13631.15 -13759.962 -13759.962 249.19631 249.19631 47472.521 47472.521 -692.02436 -692.02436 5000 -13628.759 -13628.759 -13759.582 -13759.582 253.08725 253.08725 47472.724 47472.724 -624.4999 -624.4999 Loop time of 692.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 192.243 hours/ns, 1.445 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 691.48 | 691.48 | 691.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21466 | 0.21466 | 0.21466 | 0.0 | 0.03 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.35723 | 0.35723 | 0.35723 | 0.0 | 0.05 Other | | 0.02536 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16055 ave 16055 max 16055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516364 ave 516364 max 516364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516364 Ave neighs/atom = 129.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.73815097505, Press = -779.902036167157 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13628.759 -13628.759 -13759.582 -13759.582 253.08725 253.08725 47472.724 47472.724 -624.4999 -624.4999 6000 -13626.899 -13626.899 -13757.928 -13757.928 253.48341 253.48341 47483.006 47483.006 -821.77895 -821.77895 Loop time of 677.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.284 hours/ns, 1.475 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 677.12 | 677.12 | 677.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21499 | 0.21499 | 0.21499 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4186 | 0.4186 | 0.4186 | 0.0 | 0.06 Other | | 0.06554 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16195 ave 16195 max 16195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516450 ave 516450 max 516450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516450 Ave neighs/atom = 129.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.703274787335, Press = -92.0830393690734 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13626.899 -13626.899 -13757.928 -13757.928 253.48341 253.48341 47483.006 47483.006 -821.77895 -821.77895 7000 -13632.366 -13632.366 -13760.757 -13760.757 248.38168 248.38168 47454.553 47454.553 -111.36774 -111.36774 Loop time of 676.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.862 hours/ns, 1.479 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 675.63 | 675.63 | 675.63 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19502 | 0.19502 | 0.19502 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39098 | 0.39098 | 0.39098 | 0.0 | 0.06 Other | | 0.08536 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16214 ave 16214 max 16214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516010 ave 516010 max 516010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516010 Ave neighs/atom = 129.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191542416152, Press = -30.0193152519321 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13632.366 -13632.366 -13760.757 -13760.757 248.38168 248.38168 47454.553 47454.553 -111.36774 -111.36774 8000 -13628.703 -13628.703 -13757.812 -13757.812 249.7703 249.7703 47457.519 47457.519 -115.28023 -115.28023 Loop time of 669.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.983 hours/ns, 1.494 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 668.98 | 668.98 | 668.98 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 0.05 Other | | 0.06564 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16219 ave 16219 max 16219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516656 ave 516656 max 516656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516656 Ave neighs/atom = 129.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.234834721003, Press = -15.9817232206843 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13628.703 -13628.703 -13757.812 -13757.812 249.7703 249.7703 47457.519 47457.519 -115.28023 -115.28023 9000 -13626.947 -13626.947 -13760.99 -13760.99 259.3149 259.3149 47453.86 47453.86 5.3191651 5.3191651 Loop time of 796.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 221.114 hours/ns, 1.256 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 795.02 | 795.02 | 795.02 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3658 | 0.3658 | 0.3658 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56231 | 0.56231 | 0.56231 | 0.0 | 0.07 Other | | 0.06574 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16111 ave 16111 max 16111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515620 ave 515620 max 515620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515620 Ave neighs/atom = 128.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987816745069, Press = -10.6354224992992 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13626.947 -13626.947 -13760.99 -13760.99 259.3149 259.3149 47453.86 47453.86 5.3191651 5.3191651 10000 -13631.959 -13631.959 -13761.519 -13761.519 250.64082 250.64082 47452.449 47452.449 -58.648647 -58.648647 Loop time of 824.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 228.902 hours/ns, 1.214 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 823.23 | 823.23 | 823.23 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27549 | 0.27549 | 0.27549 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47334 | 0.47334 | 0.47334 | 0.0 | 0.06 Other | | 0.06526 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16153 ave 16153 max 16153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517636 ave 517636 max 517636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517636 Ave neighs/atom = 129.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874704044598, Press = -10.5624429934398 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13631.959 -13631.959 -13761.519 -13761.519 250.64082 250.64082 47452.449 47452.449 -58.648647 -58.648647 11000 -13630.669 -13630.669 -13763.817 -13763.817 257.58412 257.58412 47450.791 47450.791 -24.215306 -24.215306 Loop time of 798.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 221.821 hours/ns, 1.252 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 797.71 | 797.71 | 797.71 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27543 | 0.27543 | 0.27543 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48075 | 0.48075 | 0.48075 | 0.0 | 0.06 Other | | 0.08546 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16272 ave 16272 max 16272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516814 ave 516814 max 516814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516814 Ave neighs/atom = 129.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.608334250494, Press = -13.2281998844493 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13630.669 -13630.669 -13763.817 -13763.817 257.58412 257.58412 47450.791 47450.791 -24.215306 -24.215306 12000 -13627.164 -13627.164 -13759.811 -13759.811 256.61342 256.61342 47449.236 47449.236 119.51529 119.51529 Loop time of 757.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.391 hours/ns, 1.320 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.72 | 756.72 | 756.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25504 | 0.25504 | 0.25504 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30173 | 0.30173 | 0.30173 | 0.0 | 0.04 Other | | 0.1253 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16148 ave 16148 max 16148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517946 ave 517946 max 517946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517946 Ave neighs/atom = 129.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792612321933, Press = -11.3858262017548 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13627.164 -13627.164 -13759.811 -13759.811 256.61342 256.61342 47449.236 47449.236 119.51529 119.51529 13000 -13626.609 -13626.609 -13759.631 -13759.631 257.33977 257.33977 47444.143 47444.143 296.05623 296.05623 Loop time of 678.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.533 hours/ns, 1.473 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.11 | 678.11 | 678.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20395 | 0.20395 | 0.20395 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3804 | 0.3804 | 0.3804 | 0.0 | 0.06 Other | | 0.02519 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16132 ave 16132 max 16132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517262 ave 517262 max 517262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517262 Ave neighs/atom = 129.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793087525172, Press = -8.04634244826781 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13626.609 -13626.609 -13759.631 -13759.631 257.33977 257.33977 47444.143 47444.143 296.05623 296.05623 14000 -13632.081 -13632.081 -13760.501 -13760.501 248.43873 248.43873 47439.803 47439.803 315.56858 315.56858 Loop time of 638.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.223 hours/ns, 1.567 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 637.29 | 637.29 | 637.29 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27449 | 0.27449 | 0.27449 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31711 | 0.31711 | 0.31711 | 0.0 | 0.05 Other | | 0.1257 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16060 ave 16060 max 16060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516642 ave 516642 max 516642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516642 Ave neighs/atom = 129.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778268802304, Press = -5.79439243122097 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13632.081 -13632.081 -13760.501 -13760.501 248.43873 248.43873 47439.803 47439.803 315.56858 315.56858 15000 -13627.766 -13627.766 -13761.717 -13761.717 259.13871 259.13871 47435.294 47435.294 545.63571 545.63571 Loop time of 588.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.419 hours/ns, 1.700 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.73 | 587.73 | 587.73 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17575 | 0.17575 | 0.17575 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36161 | 0.36161 | 0.36161 | 0.0 | 0.06 Other | | 0.04567 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16276 ave 16276 max 16276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517192 ave 517192 max 517192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517192 Ave neighs/atom = 129.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.697906959316, Press = -5.22837190764304 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13627.766 -13627.766 -13761.717 -13761.717 259.13871 259.13871 47435.294 47435.294 545.63571 545.63571 16000 -13630.469 -13630.469 -13760.998 -13760.998 252.51859 252.51859 47406.946 47406.946 1338.9839 1338.9839 Loop time of 688.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 191.201 hours/ns, 1.453 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.51 | 687.51 | 687.51 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21963 | 0.21963 | 0.21963 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52866 | 0.52866 | 0.52866 | 0.0 | 0.08 Other | | 0.06553 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16290 ave 16290 max 16290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517176 ave 517176 max 517176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517176 Ave neighs/atom = 129.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.719275886519, Press = -5.67902137803511 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13630.469 -13630.469 -13760.998 -13760.998 252.51859 252.51859 47406.946 47406.946 1338.9839 1338.9839 17000 -13627.069 -13627.069 -13758.283 -13758.283 253.84227 253.84227 47374.976 47374.976 2379.0423 2379.0423 Loop time of 672.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 186.891 hours/ns, 1.486 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.95 | 671.95 | 671.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36668 | 0.36668 | 0.36668 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43169 | 0.43169 | 0.43169 | 0.0 | 0.06 Other | | 0.05549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16334 ave 16334 max 16334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517540 ave 517540 max 517540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517540 Ave neighs/atom = 129.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878983436345, Press = -6.27181452726963 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13627.069 -13627.069 -13758.283 -13758.283 253.84227 253.84227 47374.976 47374.976 2379.0423 2379.0423 18000 -13631.723 -13631.723 -13762.708 -13762.708 253.40082 253.40082 47415.186 47415.186 1111.5149 1111.5149 Loop time of 665.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.963 hours/ns, 1.502 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 665.21 | 665.21 | 665.21 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21515 | 0.21515 | 0.21515 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40177 | 0.40177 | 0.40177 | 0.0 | 0.06 Other | | 0.04549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16162 ave 16162 max 16162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516830 ave 516830 max 516830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516830 Ave neighs/atom = 129.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.81412286404, Press = -2.97613067264891 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13631.723 -13631.723 -13762.708 -13762.708 253.40082 253.40082 47415.186 47415.186 1111.5149 1111.5149 19000 -13627.116 -13627.116 -13759.408 -13759.408 255.92836 255.92836 47420.11 47420.11 1009.8208 1009.8208 Loop time of 741.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.085 hours/ns, 1.348 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.13 | 741.13 | 741.13 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20563 | 0.20563 | 0.20563 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.54481 | 0.54481 | 0.54481 | 0.0 | 0.07 Other | | 0.02562 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16105 ave 16105 max 16105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517526 ave 517526 max 517526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517526 Ave neighs/atom = 129.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.883630827073, Press = -2.35773909250525 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13627.116 -13627.116 -13759.408 -13759.408 255.92836 255.92836 47420.11 47420.11 1009.8208 1009.8208 20000 -13635.703 -13635.703 -13763.36 -13763.36 246.96067 246.96067 47415.358 47415.358 965.31274 965.31274 Loop time of 606.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.478 hours/ns, 1.649 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.89 | 605.89 | 605.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19747 | 0.19747 | 0.19747 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36513 | 0.36513 | 0.36513 | 0.0 | 0.06 Other | | 0.06594 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16359 ave 16359 max 16359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517208 ave 517208 max 517208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517208 Ave neighs/atom = 129.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865865277318, Press = -1.98669029869417 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13635.703 -13635.703 -13763.36 -13763.36 246.96067 246.96067 47415.358 47415.358 965.31274 965.31274 21000 -13627.685 -13627.685 -13757.667 -13757.667 251.45865 251.45865 47424.686 47424.686 896.66335 896.66335 Loop time of 648.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.109 hours/ns, 1.542 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.77 | 647.77 | 647.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19548 | 0.19548 | 0.19548 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40144 | 0.40144 | 0.40144 | 0.0 | 0.06 Other | | 0.02589 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16352 ave 16352 max 16352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518034 ave 518034 max 518034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518034 Ave neighs/atom = 129.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862579644648, Press = -1.32294797014593 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13627.685 -13627.685 -13757.667 -13757.667 251.45865 251.45865 47424.686 47424.686 896.66335 896.66335 22000 -13630.056 -13630.056 -13761.17 -13761.17 253.6488 253.6488 47385.732 47385.732 1999.7678 1999.7678 Loop time of 773.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 214.833 hours/ns, 1.293 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 772.6 | 772.6 | 772.6 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31458 | 0.31458 | 0.31458 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42467 | 0.42467 | 0.42467 | 0.0 | 0.05 Other | | 0.06597 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16287 ave 16287 max 16287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516580 ave 516580 max 516580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516580 Ave neighs/atom = 129.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868427367517, Press = -0.0701617466840358 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13630.056 -13630.056 -13761.17 -13761.17 253.6488 253.6488 47385.732 47385.732 1999.7678 1999.7678 23000 -13628.798 -13628.798 -13760.861 -13760.861 255.48412 255.48412 47377.776 47377.776 2244.8556 2244.8556 Loop time of 890.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 247.262 hours/ns, 1.123 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 889.24 | 889.24 | 889.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34968 | 0.34968 | 0.34968 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5262 | 0.5262 | 0.5262 | 0.0 | 0.06 Other | | 0.02615 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16262 ave 16262 max 16262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517788 ave 517788 max 517788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517788 Ave neighs/atom = 129.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875789325572, Press = 0.560492610391476 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13628.798 -13628.798 -13760.861 -13760.861 255.48412 255.48412 47377.776 47377.776 2244.8556 2244.8556 24000 -13630.543 -13630.543 -13760.487 -13760.487 251.38497 251.38497 47416.12 47416.12 1086.4918 1086.4918 Loop time of 827.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.104 ns/day, 229.912 hours/ns, 1.208 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 827.02 | 827.02 | 827.02 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24926 | 0.24926 | 0.24926 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36852 | 0.36852 | 0.36852 | 0.0 | 0.04 Other | | 0.04697 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16313 ave 16313 max 16313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517890 ave 517890 max 517890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517890 Ave neighs/atom = 129.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855736499335, Press = 0.103804549477196 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13630.543 -13630.543 -13760.487 -13760.487 251.38497 251.38497 47416.12 47416.12 1086.4918 1086.4918 25000 -13628.571 -13628.571 -13759.694 -13759.694 253.66714 253.66714 47430.498 47430.498 686.28681 686.28681 Loop time of 748.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 207.805 hours/ns, 1.337 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 747.37 | 747.37 | 747.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26766 | 0.26766 | 0.26766 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32478 | 0.32478 | 0.32478 | 0.0 | 0.04 Other | | 0.1342 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16233 ave 16233 max 16233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517100 ave 517100 max 517100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517100 Ave neighs/atom = 129.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858221833893, Press = -0.350708547322872 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13628.571 -13628.571 -13759.694 -13759.694 253.66714 253.66714 47430.498 47430.498 686.28681 686.28681 26000 -13633.267 -13633.267 -13763.285 -13763.285 251.52959 251.52959 47426.941 47426.941 660.9666 660.9666 Loop time of 731.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.263 hours/ns, 1.367 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.04 | 731.04 | 731.04 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32938 | 0.32938 | 0.32938 | 0.0 | 0.05 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.34392 | 0.34392 | 0.34392 | 0.0 | 0.05 Other | | 0.03585 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16280 ave 16280 max 16280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516874 ave 516874 max 516874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516874 Ave neighs/atom = 129.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819030275551, Press = -0.122302536641628 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13633.267 -13633.267 -13763.285 -13763.285 251.52959 251.52959 47426.941 47426.941 660.9666 660.9666 27000 -13628.732 -13628.732 -13761.781 -13761.781 257.39091 257.39091 47433.887 47433.887 595.6982 595.6982 Loop time of 713.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.090 hours/ns, 1.402 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.42 | 712.42 | 712.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29675 | 0.29675 | 0.29675 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 0.05 Other | | 0.02659 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16254 ave 16254 max 16254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517430 ave 517430 max 517430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517430 Ave neighs/atom = 129.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773721357831, Press = 0.40362810346497 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13628.732 -13628.732 -13761.781 -13761.781 257.39091 257.39091 47433.887 47433.887 595.6982 595.6982 28000 -13635.673 -13635.673 -13762.959 -13762.959 246.24383 246.24383 47425.944 47425.944 646.31287 646.31287 Loop time of 648.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.247 hours/ns, 1.541 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.24 | 648.24 | 648.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27699 | 0.27699 | 0.27699 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30384 | 0.30384 | 0.30384 | 0.0 | 0.05 Other | | 0.06618 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16123 ave 16123 max 16123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517262 ave 517262 max 517262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517262 Ave neighs/atom = 129.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.715225133389, Press = 1.28397155671133 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13635.673 -13635.673 -13762.959 -13762.959 246.24383 246.24383 47425.944 47425.944 646.31287 646.31287 29000 -13630.575 -13630.575 -13760.762 -13760.762 251.85479 251.85479 47430.646 47430.646 601.53816 601.53816 Loop time of 597.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 166.054 hours/ns, 1.673 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.14 | 597.14 | 597.14 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19694 | 0.19694 | 0.19694 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39369 | 0.39369 | 0.39369 | 0.0 | 0.07 Other | | 0.06593 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16206 ave 16206 max 16206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517282 ave 517282 max 517282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517282 Ave neighs/atom = 129.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726690516358, Press = 2.74180251110697 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13630.575 -13630.575 -13760.762 -13760.762 251.85479 251.85479 47430.646 47430.646 601.53816 601.53816 30000 -13624.03 -13624.03 -13757.28 -13757.28 257.7811 257.7811 47450.918 47450.918 195.68153 195.68153 Loop time of 524.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.826 hours/ns, 1.905 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.43 | 524.43 | 524.43 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19624 | 0.19624 | 0.19624 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30429 | 0.30429 | 0.30429 | 0.0 | 0.06 Other | | 0.04618 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16227 ave 16227 max 16227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516554 ave 516554 max 516554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516554 Ave neighs/atom = 129.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.785451363275, Press = 0.982291873397042 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13624.03 -13624.03 -13757.28 -13757.28 257.7811 257.7811 47450.918 47450.918 195.68153 195.68153 31000 -13632.388 -13632.388 -13762.885 -13762.885 252.45425 252.45425 47453.634 47453.634 -87.844484 -87.844484 Loop time of 644.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.091 hours/ns, 1.551 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.03 | 644.03 | 644.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22067 | 0.22067 | 0.22067 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41379 | 0.41379 | 0.41379 | 0.0 | 0.06 Other | | 0.06615 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16223 ave 16223 max 16223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515894 ave 515894 max 515894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515894 Ave neighs/atom = 128.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824146602656, Press = 0.229250130293236 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13632.388 -13632.388 -13762.885 -13762.885 252.45425 252.45425 47453.634 47453.634 -87.844484 -87.844484 32000 -13629.313 -13629.313 -13758.295 -13758.295 249.5244 249.5244 47464.252 47464.252 -322.4838 -322.4838 Loop time of 672.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.691 hours/ns, 1.488 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.35 | 671.35 | 671.35 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22617 | 0.22617 | 0.22617 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45654 | 0.45654 | 0.45654 | 0.0 | 0.07 Other | | 0.05598 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16042 ave 16042 max 16042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516434 ave 516434 max 516434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516434 Ave neighs/atom = 129.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852433788948, Press = -0.0244037218101975 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13629.313 -13629.313 -13758.295 -13758.295 249.5244 249.5244 47464.252 47464.252 -322.4838 -322.4838 33000 -13626.655 -13626.655 -13756.97 -13756.97 252.10389 252.10389 47477.868 47477.868 -699.73947 -699.73947 Loop time of 643.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.630 hours/ns, 1.555 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.38 | 642.38 | 642.38 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.06 Other | | 0.1058 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16132 ave 16132 max 16132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515716 ave 515716 max 515716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515716 Ave neighs/atom = 128.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850540603973, Press = -0.0134688572432329 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13626.655 -13626.655 -13756.97 -13756.97 252.10389 252.10389 47477.868 47477.868 -699.73947 -699.73947 34000 -13633.392 -13633.392 -13761.647 -13761.647 248.11835 248.11835 47518.576 47518.576 -1972.6406 -1972.6406 Loop time of 500.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 139.093 hours/ns, 1.997 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.24 | 500.24 | 500.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17586 | 0.17586 | 0.17586 | 0.0 | 0.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.27433 | 0.27433 | 0.27433 | 0.0 | 0.05 Other | | 0.04588 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16196 ave 16196 max 16196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515920 ave 515920 max 515920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515920 Ave neighs/atom = 128.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857609186645, Press = 0.731362075507269 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13633.392 -13633.392 -13761.647 -13761.647 248.11835 248.11835 47518.576 47518.576 -1972.6406 -1972.6406 35000 -13628.516 -13628.516 -13759.465 -13759.465 253.32961 253.32961 47508.511 47508.511 -1646.7046 -1646.7046 Loop time of 644.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.060 hours/ns, 1.551 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.09 | 644.09 | 644.09 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15635 | 0.15635 | 0.15635 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32466 | 0.32466 | 0.32466 | 0.0 | 0.05 Other | | 0.04587 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16069 ave 16069 max 16069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515112 ave 515112 max 515112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515112 Ave neighs/atom = 128.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.864825842087, Press = 0.411897903515211 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13628.516 -13628.516 -13759.465 -13759.465 253.32961 253.32961 47508.511 47508.511 -1646.7046 -1646.7046 36000 -13631.203 -13631.203 -13763.242 -13763.242 255.43809 255.43809 47487.867 47487.867 -1035.7758 -1035.7758 Loop time of 788.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 219.133 hours/ns, 1.268 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 788.03 | 788.03 | 788.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3367 | 0.3367 | 0.3367 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4471 | 0.4471 | 0.4471 | 0.0 | 0.06 Other | | 0.06591 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16017 ave 16017 max 16017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515328 ave 515328 max 515328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515328 Ave neighs/atom = 128.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889718658363, Press = -0.124153244799698 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13631.203 -13631.203 -13763.242 -13763.242 255.43809 255.43809 47487.867 47487.867 -1035.7758 -1035.7758 37000 -13626.377 -13626.377 -13757.496 -13757.496 253.65853 253.65853 47489.126 47489.126 -1019.1844 -1019.1844 Loop time of 816.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.106 ns/day, 226.929 hours/ns, 1.224 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 816.26 | 816.26 | 816.26 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17657 | 0.17657 | 0.17657 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39458 | 0.39458 | 0.39458 | 0.0 | 0.05 Other | | 0.1162 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16060 ave 16060 max 16060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515796 ave 515796 max 515796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515796 Ave neighs/atom = 128.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928128630393, Press = -0.244059838104623 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13626.377 -13626.377 -13757.496 -13757.496 253.65853 253.65853 47489.126 47489.126 -1019.1844 -1019.1844 38000 -13631.321 -13631.321 -13760.207 -13760.207 249.33881 249.33881 47494.365 47494.365 -1234.0666 -1234.0666 Loop time of 701.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 194.885 hours/ns, 1.425 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 700.89 | 700.89 | 700.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21761 | 0.21761 | 0.21761 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39508 | 0.39508 | 0.39508 | 0.0 | 0.06 Other | | 0.08623 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16058 ave 16058 max 16058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515268 ave 515268 max 515268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515268 Ave neighs/atom = 128.817 Neighbor list builds = 0 Dangerous builds = 0 47452.6168544315 LAMMPS calculation completed p Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13606.181 -13606.181 -13749.279 -13749.279 276.83426 276.83426 47427.962 47427.962 1275.034 1275.034 39000 -13606.829 -13606.829 -13747.929 -13747.929 272.96585 272.96585 47489.23 47489.23 -565.70632 -565.70632 Loop time of 643.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.827 hours/ns, 1.553 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.09 | 643.09 | 643.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28068 | 0.28068 | 0.28068 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37615 | 0.37615 | 0.37615 | 0.0 | 0.06 Other | | 0.02651 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16363 ave 16363 max 16363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515174 ave 515174 max 515174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515174 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250108076599, Press = -1.63917186779141 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13606.829 -13606.829 -13747.929 -13747.929 272.96585 272.96585 47489.23 47489.23 -565.70632 -565.70632 40000 -13610.859 -13610.859 -13752.614 -13752.614 274.23453 274.23453 47522.065 47522.065 -1614.6195 -1614.6195 Loop time of 675.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.676 hours/ns, 1.480 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.79 | 674.79 | 674.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27835 | 0.27835 | 0.27835 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54347 | 0.54347 | 0.54347 | 0.0 | 0.08 Other | | 0.02597 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16204 ave 16204 max 16204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513984 ave 513984 max 513984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513984 Ave neighs/atom = 128.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.259769251058, Press = -0.361581395573483 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13610.859 -13610.859 -13752.614 -13752.614 274.23453 274.23453 47522.065 47522.065 -1614.6195 -1614.6195 41000 -13607.776 -13607.776 -13749.357 -13749.357 273.89679 273.89679 47476.467 47476.467 -211.73206 -211.73206 Loop time of 713.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.283 hours/ns, 1.401 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.12 | 713.12 | 713.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3344 | 0.3344 | 0.3344 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3021 | 0.3021 | 0.3021 | 0.0 | 0.04 Other | | 0.06615 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16027 ave 16027 max 16027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514224 ave 514224 max 514224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514224 Ave neighs/atom = 128.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312851359619, Press = 0.669631040292922 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13607.776 -13607.776 -13749.357 -13749.357 273.89679 273.89679 47476.467 47476.467 -211.73206 -211.73206 42000 -13610.604 -13610.604 -13751.134 -13751.134 271.86485 271.86485 47427.465 47427.465 1116.7081 1116.7081 Loop time of 679.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.844 hours/ns, 1.471 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 679.11 | 679.11 | 679.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23724 | 0.23724 | 0.23724 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36051 | 0.36051 | 0.36051 | 0.0 | 0.05 Other | | 0.1256 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15932 ave 15932 max 15932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514150 ave 514150 max 514150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514150 Ave neighs/atom = 128.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.3542149816, Press = 0.00343866182538274 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13610.604 -13610.604 -13751.134 -13751.134 271.86485 271.86485 47427.465 47427.465 1116.7081 1116.7081 43000 -13608.801 -13608.801 -13751.873 -13751.873 276.7839 276.7839 47455.913 47455.913 374.83332 374.83332 Loop time of 684.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.055 hours/ns, 1.462 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 683.7 | 683.7 | 683.7 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17586 | 0.17586 | 0.17586 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29168 | 0.29168 | 0.29168 | 0.0 | 0.04 Other | | 0.02568 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16170 ave 16170 max 16170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515658 ave 515658 max 515658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515658 Ave neighs/atom = 128.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351079618536, Press = -0.909262575760421 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13608.801 -13608.801 -13751.873 -13751.873 276.7839 276.7839 47455.913 47455.913 374.83332 374.83332 44000 -13608.221 -13608.221 -13750.169 -13750.169 274.60796 274.60796 47481.484 47481.484 -413.83696 -413.83696 Loop time of 678.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.557 hours/ns, 1.473 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.01 | 678.01 | 678.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3174 | 0.3174 | 0.3174 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39167 | 0.39167 | 0.39167 | 0.0 | 0.06 Other | | 0.08578 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16296 ave 16296 max 16296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515396 ave 515396 max 515396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515396 Ave neighs/atom = 128.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.327755322778, Press = -0.640373548872264 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13608.221 -13608.221 -13750.169 -13750.169 274.60796 274.60796 47481.484 47481.484 -413.83696 -413.83696 45000 -13610.803 -13610.803 -13750.908 -13750.908 271.04299 271.04299 47478.136 47478.136 -358.13154 -358.13154 Loop time of 791.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 219.878 hours/ns, 1.263 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.63 | 790.63 | 790.63 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29618 | 0.29618 | 0.29618 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53097 | 0.53097 | 0.53097 | 0.0 | 0.07 Other | | 0.1054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514424 ave 514424 max 514424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514424 Ave neighs/atom = 128.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33573706636, Press = -0.219161780989188 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13610.803 -13610.803 -13750.908 -13750.908 271.04299 271.04299 47478.136 47478.136 -358.13154 -358.13154 46000 -13604.998 -13604.998 -13749.818 -13749.818 280.16416 280.16416 47467.577 47467.577 93.453297 93.453297 Loop time of 780.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.730 hours/ns, 1.282 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 779.25 | 779.25 | 779.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 0.04 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59878 | 0.59878 | 0.59878 | 0.0 | 0.08 Other | | 0.08545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16090 ave 16090 max 16090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514702 ave 514702 max 514702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514702 Ave neighs/atom = 128.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368159019557, Press = -0.288621635364594 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13604.998 -13604.998 -13749.818 -13749.818 280.16416 280.16416 47467.577 47467.577 93.453297 93.453297 47000 -13607.983 -13607.983 -13751.468 -13751.468 277.58134 277.58134 47468.49 47468.49 37.328037 37.328037 Loop time of 690.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.890 hours/ns, 1.448 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 690.12 | 690.12 | 690.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.273 | 0.273 | 0.273 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 0.04 Other | | 0.1261 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16065 ave 16065 max 16065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514512 ave 514512 max 514512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514512 Ave neighs/atom = 128.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386916131686, Press = -0.320010714468107 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13607.983 -13607.983 -13751.468 -13751.468 277.58134 277.58134 47468.49 47468.49 37.328037 37.328037 48000 -13610.565 -13610.565 -13749.742 -13749.742 269.24822 269.24822 47462.763 47462.763 102.14941 102.14941 Loop time of 726.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.851 hours/ns, 1.376 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 725.76 | 725.76 | 725.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31679 | 0.31679 | 0.31679 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48181 | 0.48181 | 0.48181 | 0.0 | 0.07 Other | | 0.09967 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16199 ave 16199 max 16199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514550 ave 514550 max 514550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514550 Ave neighs/atom = 128.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385559418765, Press = -0.298445417474266 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13610.565 -13610.565 -13749.742 -13749.742 269.24822 269.24822 47462.763 47462.763 102.14941 102.14941 49000 -13608.125 -13608.125 -13748.213 -13748.213 271.00979 271.00979 47457.517 47457.517 346.23695 346.23695 Loop time of 709.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.054 hours/ns, 1.410 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.73 | 708.73 | 708.73 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32399 | 0.32399 | 0.32399 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31103 | 0.31103 | 0.31103 | 0.0 | 0.04 Other | | 0.02803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16206 ave 16206 max 16206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514342 ave 514342 max 514342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514342 Ave neighs/atom = 128.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387236459783, Press = -0.427475217147036 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13608.125 -13608.125 -13748.213 -13748.213 271.00979 271.00979 47457.517 47457.517 346.23695 346.23695 50000 -13609.29 -13609.29 -13750.027 -13750.027 272.26564 272.26564 47461.574 47461.574 170.8141 170.8141 Loop time of 654.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.755 hours/ns, 1.528 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 653.67 | 653.67 | 653.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31291 | 0.31291 | 0.31291 | 0.0 | 0.05 Other | | 0.04742 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16243 ave 16243 max 16243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514234 ave 514234 max 514234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514234 Ave neighs/atom = 128.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.336633159243, Press = -0.991715025243393 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13609.29 -13609.29 -13750.027 -13750.027 272.26564 272.26564 47461.574 47461.574 170.8141 170.8141 51000 -13609.574 -13609.574 -13752.346 -13752.346 276.20076 276.20076 47517.464 47517.464 -1497.5282 -1497.5282 Loop time of 705.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.029 hours/ns, 1.417 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 704.98 | 704.98 | 704.98 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43552 | 0.43552 | 0.43552 | 0.0 | 0.06 Other | | 0.08727 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514212 ave 514212 max 514212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514212 Ave neighs/atom = 128.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320273152061, Press = -0.890121320109967 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13609.574 -13609.574 -13752.346 -13752.346 276.20076 276.20076 47517.464 47517.464 -1497.5282 -1497.5282 52000 -13609.354 -13609.354 -13749.892 -13749.892 271.87946 271.87946 47513.551 47513.551 -1384.0141 -1384.0141 Loop time of 714.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.430 hours/ns, 1.400 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.45 | 713.45 | 713.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34736 | 0.34736 | 0.34736 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50048 | 0.50048 | 0.50048 | 0.0 | 0.07 Other | | 0.04755 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15971 ave 15971 max 15971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514298 ave 514298 max 514298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514298 Ave neighs/atom = 128.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274479431154, Press = 0.402158855774337 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13609.354 -13609.354 -13749.892 -13749.892 271.87946 271.87946 47513.551 47513.551 -1384.0141 -1384.0141 53000 -13610.894 -13610.894 -13751.88 -13751.88 272.74644 272.74644 47434.122 47434.122 987.50581 987.50581 Loop time of 627.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.247 hours/ns, 1.594 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.62 | 626.62 | 626.62 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50577 | 0.50577 | 0.50577 | 0.0 | 0.08 Other | | 0.02678 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16177 ave 16177 max 16177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513752 ave 513752 max 513752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513752 Ave neighs/atom = 128.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.267687972501, Press = 0.518562643082753 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13610.894 -13610.894 -13751.88 -13751.88 272.74644 272.74644 47434.122 47434.122 987.50581 987.50581 54000 -13604.543 -13604.543 -13749.44 -13749.44 280.31372 280.31372 47446.484 47446.484 716.82247 716.82247 Loop time of 545.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.599 hours/ns, 1.832 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.14 | 545.14 | 545.14 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26816 | 0.26816 | 0.26816 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.06 Other | | 0.046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16283 ave 16283 max 16283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515692 ave 515692 max 515692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515692 Ave neighs/atom = 128.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287950556125, Press = -0.513247669109984 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13604.543 -13604.543 -13749.44 -13749.44 280.31372 280.31372 47446.484 47446.484 716.82247 716.82247 55000 -13611.525 -13611.525 -13752.476 -13752.476 272.68095 272.68095 47469.901 47469.901 -56.433057 -56.433057 Loop time of 618.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.710 hours/ns, 1.618 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.44 | 617.44 | 617.44 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36527 | 0.36527 | 0.36527 | 0.0 | 0.06 Other | | 0.06636 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16169 ave 16169 max 16169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514316 ave 514316 max 514316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514316 Ave neighs/atom = 128.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277324146484, Press = -0.638987510006964 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13611.525 -13611.525 -13752.476 -13752.476 272.68095 272.68095 47469.901 47469.901 -56.433057 -56.433057 56000 -13607.25 -13607.25 -13749.106 -13749.106 274.43041 274.43041 47489.095 47489.095 -593.56903 -593.56903 Loop time of 616.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.350 hours/ns, 1.621 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.32 | 616.32 | 616.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35463 | 0.35463 | 0.35463 | 0.0 | 0.06 Other | | 0.02645 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16135 ave 16135 max 16135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515168 ave 515168 max 515168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515168 Ave neighs/atom = 128.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265172824534, Press = -0.321768976981842 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13607.25 -13607.25 -13749.106 -13749.106 274.43041 274.43041 47489.095 47489.095 -593.56903 -593.56903 57000 -13611.585 -13611.585 -13753.845 -13753.845 275.21273 275.21273 47464.973 47464.973 9.1017442 9.1017442 Loop time of 605.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.299 hours/ns, 1.650 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.29 | 605.29 | 605.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22389 | 0.22389 | 0.22389 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31388 | 0.31388 | 0.31388 | 0.0 | 0.05 Other | | 0.04641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16126 ave 16126 max 16126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514232 ave 514232 max 514232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514232 Ave neighs/atom = 128.558 Neighbor list builds = 0 Dangerous builds = 0 47468.0836766292 LAMMPS calculation completed 1357865143 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13544.858 -13544.858 -13718.284 -13718.284 335.5056 335.5056 47614.022 47614.022 -2908.2764 -2908.2764 58000 -13546.815 -13546.815 -13718.006 -13718.006 331.17948 331.17948 47478.394 47478.394 975.08341 975.08341 Loop time of 572.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.162 hours/ns, 1.745 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.44 | 572.44 | 572.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19686 | 0.19686 | 0.19686 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29424 | 0.29424 | 0.29424 | 0.0 | 0.05 Other | | 0.04612 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15881 ave 15881 max 15881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506556 ave 506556 max 506556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506556 Ave neighs/atom = 126.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47182519162, Press = -2.04183141596569 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13546.815 -13546.815 -13718.006 -13718.006 331.17948 331.17948 47478.394 47478.394 975.08341 975.08341 59000 -13544.629 -13544.629 -13714.224 -13714.224 328.09433 328.09433 47461.477 47461.477 1553.406 1553.406 Loop time of 688.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.367 hours/ns, 1.452 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.22 | 688.22 | 688.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22015 | 0.22015 | 0.22015 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43903 | 0.43903 | 0.43903 | 0.0 | 0.06 Other | | 0.04623 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16093 ave 16093 max 16093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509512 ave 509512 max 509512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509512 Ave neighs/atom = 127.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480691389549, Press = -0.267293724331133 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13544.629 -13544.629 -13714.224 -13714.224 328.09433 328.09433 47461.477 47461.477 1553.406 1553.406 60000 -13547.27 -13547.27 -13720.064 -13720.064 334.28239 334.28239 47537.728 47537.728 -792.75926 -792.75926 Loop time of 651.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.955 hours/ns, 1.535 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.73 | 650.73 | 650.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29841 | 0.29841 | 0.29841 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32468 | 0.32468 | 0.32468 | 0.0 | 0.05 Other | | 0.08619 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16166 ave 16166 max 16166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509336 ave 509336 max 509336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509336 Ave neighs/atom = 127.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505400411371, Press = -0.100674224172625 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13547.27 -13547.27 -13720.064 -13720.064 334.28239 334.28239 47537.728 47537.728 -792.75926 -792.75926 61000 -13542.737 -13542.737 -13719.782 -13719.782 342.5062 342.5062 47549.425 47549.425 -1073.3426 -1073.3426 Loop time of 635.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.395 hours/ns, 1.575 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 634.41 | 634.41 | 634.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 0.06 Other | | 0.08622 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15991 ave 15991 max 15991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508524 ave 508524 max 508524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508524 Ave neighs/atom = 127.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532962541869, Press = -1.12223300172103 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13542.737 -13542.737 -13719.782 -13719.782 342.5062 342.5062 47549.425 47549.425 -1073.3426 -1073.3426 62000 -13543.436 -13543.436 -13715.442 -13715.442 332.75736 332.75736 47498.265 47498.265 469.15183 469.15183 Loop time of 628.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.450 hours/ns, 1.592 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.48 | 627.48 | 627.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35682 | 0.35682 | 0.35682 | 0.0 | 0.06 Other | | 0.02667 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15940 ave 15940 max 15940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508180 ave 508180 max 508180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508180 Ave neighs/atom = 127.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.537880655683, Press = -1.34528459984107 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13543.436 -13543.436 -13715.442 -13715.442 332.75736 332.75736 47498.265 47498.265 469.15183 469.15183 63000 -13550.725 -13550.725 -13719.351 -13719.351 326.21951 326.21951 47429.092 47429.092 2381.8082 2381.8082 Loop time of 609.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.355 hours/ns, 1.640 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.21 | 609.21 | 609.21 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17713 | 0.17713 | 0.17713 | 0.0 | 0.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.26395 | 0.26395 | 0.26395 | 0.0 | 0.04 Other | | 0.02588 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508908 ave 508908 max 508908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508908 Ave neighs/atom = 127.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51898926115, Press = -0.195951417534045 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13550.725 -13550.725 -13719.351 -13719.351 326.21951 326.21951 47429.092 47429.092 2381.8082 2381.8082 64000 -13543.338 -13543.338 -13716.795 -13716.795 335.56442 335.56442 47544.448 47544.448 -854.93658 -854.93658 Loop time of 521.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.749 hours/ns, 1.919 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.55 | 520.55 | 520.55 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21806 | 0.21806 | 0.21806 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.04 Other | | 0.1265 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16150 ave 16150 max 16150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510340 ave 510340 max 510340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510340 Ave neighs/atom = 127.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506677190531, Press = 0.685797540204132 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13543.338 -13543.338 -13716.795 -13716.795 335.56442 335.56442 47544.448 47544.448 -854.93658 -854.93658 65000 -13546.6 -13546.6 -13719.587 -13719.587 334.6561 334.6561 47558.336 47558.336 -1362.3519 -1362.3519 Loop time of 450.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.116 hours/ns, 2.220 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.96 | 449.96 | 449.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31478 | 0.31478 | 0.31478 | 0.0 | 0.07 Other | | 0.02651 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16077 ave 16077 max 16077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508358 ave 508358 max 508358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508358 Ave neighs/atom = 127.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473201289458, Press = -0.850535289009524 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13546.6 -13546.6 -13719.587 -13719.587 334.6561 334.6561 47558.336 47558.336 -1362.3519 -1362.3519 66000 -13540.632 -13540.632 -13717.274 -13717.274 341.72611 341.72611 47506.537 47506.537 274.97834 274.97834 Loop time of 411.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.316 hours/ns, 2.430 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.11 | 411.11 | 411.11 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13717 | 0.13717 | 0.13717 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24437 | 0.24437 | 0.24437 | 0.0 | 0.06 Other | | 0.04627 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15946 ave 15946 max 15946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508640 ave 508640 max 508640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508640 Ave neighs/atom = 127.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50962283501, Press = -1.15628960096587 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13540.632 -13540.632 -13717.274 -13717.274 341.72611 341.72611 47506.537 47506.537 274.97834 274.97834 67000 -13546.37 -13546.37 -13719.511 -13719.511 334.95256 334.95256 47473.819 47473.819 1124.9777 1124.9777 Loop time of 377.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.733 hours/ns, 2.652 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.67 | 376.67 | 376.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 0.05 Other | | 0.02624 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15991 ave 15991 max 15991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508860 ave 508860 max 508860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508860 Ave neighs/atom = 127.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512466106849, Press = -0.415033922577912 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13546.37 -13546.37 -13719.511 -13719.511 334.95256 334.95256 47473.819 47473.819 1124.9777 1124.9777 68000 -13545.664 -13545.664 -13719.568 -13719.568 336.4299 336.4299 47526.148 47526.148 -361.97943 -361.97943 Loop time of 407.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.209 hours/ns, 2.454 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.14 | 407.14 | 407.14 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.06 Other | | 0.04671 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16080 ave 16080 max 16080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510324 ave 510324 max 510324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510324 Ave neighs/atom = 127.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531445591681, Press = 0.00903258395954123 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13545.664 -13545.664 -13719.568 -13719.568 336.4299 336.4299 47526.148 47526.148 -361.97943 -361.97943 69000 -13547.096 -13547.096 -13719.487 -13719.487 333.50244 333.50244 47619.854 47619.854 -3187.6072 -3187.6072 Loop time of 407.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.133 hours/ns, 2.455 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.9 | 406.9 | 406.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097709 | 0.097709 | 0.097709 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2349 | 0.2349 | 0.2349 | 0.0 | 0.06 Other | | 0.04642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15978 ave 15978 max 15978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508912 ave 508912 max 508912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508912 Ave neighs/atom = 127.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.525276029242, Press = -1.28820451567032 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13547.096 -13547.096 -13719.487 -13719.487 333.50244 333.50244 47619.854 47619.854 -3187.6072 -3187.6072 70000 -13545.706 -13545.706 -13717.956 -13717.956 333.23023 333.23023 47492.767 47492.767 594.14204 594.14204 Loop time of 400.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.297 hours/ns, 2.496 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.12 | 400.12 | 400.12 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19831 | 0.19831 | 0.19831 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26437 | 0.26437 | 0.26437 | 0.0 | 0.07 Other | | 0.08626 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15945 ave 15945 max 15945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506926 ave 506926 max 506926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506926 Ave neighs/atom = 126.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532743236687, Press = -1.54855048651442 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13545.706 -13545.706 -13717.956 -13717.956 333.23023 333.23023 47492.767 47492.767 594.14204 594.14204 71000 -13544.237 -13544.237 -13716.581 -13716.581 333.41062 333.41062 47483.768 47483.768 892.55602 892.55602 Loop time of 381.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.835 hours/ns, 2.625 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.67 | 380.67 | 380.67 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099249 | 0.099249 | 0.099249 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.05 Other | | 0.04675 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16002 ave 16002 max 16002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509416 ave 509416 max 509416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509416 Ave neighs/atom = 127.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502193812633, Press = -0.394411609125391 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13544.237 -13544.237 -13716.581 -13716.581 333.41062 333.41062 47483.768 47483.768 892.55602 892.55602 72000 -13553.016 -13553.016 -13722.388 -13722.388 327.66201 327.66201 47518.084 47518.084 -301.58306 -301.58306 Loop time of 401.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.608 hours/ns, 2.489 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.4 | 401.4 | 401.4 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.05 Other | | 0.04652 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15922 ave 15922 max 15922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509018 ave 509018 max 509018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509018 Ave neighs/atom = 127.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480122948839, Press = -0.123906450469273 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13553.016 -13553.016 -13722.388 -13722.388 327.66201 327.66201 47518.084 47518.084 -301.58306 -301.58306 73000 -13544 -13544 -13717.897 -13717.897 336.41659 336.41659 47556.749 47556.749 -1285.5967 -1285.5967 Loop time of 465.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.322 hours/ns, 2.148 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.03 | 465.03 | 465.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.03 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.30578 | 0.30578 | 0.30578 | 0.0 | 0.07 Other | | 0.06654 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15979 ave 15979 max 15979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509466 ave 509466 max 509466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509466 Ave neighs/atom = 127.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45924598825, Press = -0.83172541881757 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13544 -13544 -13717.897 -13717.897 336.41659 336.41659 47556.749 47556.749 -1285.5967 -1285.5967 74000 -13552.541 -13552.541 -13721.621 -13721.621 327.09686 327.09686 47472.333 47472.333 1028.748 1028.748 Loop time of 446.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.919 hours/ns, 2.242 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.54 | 445.54 | 445.54 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24038 | 0.24038 | 0.24038 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27007 | 0.27007 | 0.27007 | 0.0 | 0.06 Other | | 0.05671 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16044 ave 16044 max 16044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507980 ave 507980 max 507980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507980 Ave neighs/atom = 126.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429158277453, Press = -1.45393915498192 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13552.541 -13552.541 -13721.621 -13721.621 327.09686 327.09686 47472.333 47472.333 1028.748 1028.748 75000 -13547.021 -13547.021 -13717.742 -13717.742 330.27156 330.27156 47434.562 47434.562 2260.8065 2260.8065 Loop time of 461.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.224 hours/ns, 2.166 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.17 | 461.17 | 461.17 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13024 | 0.13024 | 0.13024 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26492 | 0.26492 | 0.26492 | 0.0 | 0.06 Other | | 0.04656 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16209 ave 16209 max 16209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510242 ave 510242 max 510242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510242 Ave neighs/atom = 127.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405755639335, Press = -0.0300061828905266 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13547.021 -13547.021 -13717.742 -13717.742 330.27156 330.27156 47434.562 47434.562 2260.8065 2260.8065 76000 -13545.766 -13545.766 -13718.389 -13718.389 333.95028 333.95028 47526.605 47526.605 -427.58952 -427.58952 Loop time of 420.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.842 hours/ns, 2.377 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.2 | 420.2 | 420.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.225 | 0.225 | 0.225 | 0.0 | 0.05 Other | | 0.02658 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510018 ave 510018 max 510018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510018 Ave neighs/atom = 127.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394247363809, Press = -0.0595944373762297 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13545.766 -13545.766 -13718.389 -13718.389 333.95028 333.95028 47526.605 47526.605 -427.58952 -427.58952 77000 -13549.626 -13549.626 -13719.784 -13719.784 329.18121 329.18121 47538.315 47538.315 -825.05528 -825.05528 Loop time of 446.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.121 hours/ns, 2.238 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.35 | 446.35 | 446.35 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.239 | 0.239 | 0.239 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.05 Other | | 0.02696 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16038 ave 16038 max 16038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508372 ave 508372 max 508372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508372 Ave neighs/atom = 127.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36039021532, Press = -0.656687133125457 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13549.626 -13549.626 -13719.784 -13719.784 329.18121 329.18121 47538.315 47538.315 -825.05528 -825.05528 78000 -13547.708 -13547.708 -13722.866 -13722.866 338.85579 338.85579 47502.693 47502.693 265.79861 265.79861 Loop time of 575.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.946 hours/ns, 1.737 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.23 | 575.23 | 575.23 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40109 | 0.40109 | 0.40109 | 0.0 | 0.07 Other | | 0.02551 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16023 ave 16023 max 16023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508438 ave 508438 max 508438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508438 Ave neighs/atom = 127.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362836191543, Press = -0.840184736013556 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13547.708 -13547.708 -13722.866 -13722.866 338.85579 338.85579 47502.693 47502.693 265.79861 265.79861 79000 -13541.087 -13541.087 -13715.311 -13715.311 337.04909 337.04909 47471.624 47471.624 1294.2409 1294.2409 Loop time of 525.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 145.937 hours/ns, 1.903 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.67 | 524.67 | 524.67 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31554 | 0.31554 | 0.31554 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34559 | 0.34559 | 0.34559 | 0.0 | 0.07 Other | | 0.04556 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16091 ave 16091 max 16091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509696 ave 509696 max 509696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509696 Ave neighs/atom = 127.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372056806598, Press = -0.225748622684102 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13541.087 -13541.087 -13715.311 -13715.311 337.04909 337.04909 47471.624 47471.624 1294.2409 1294.2409 80000 -13543.872 -13543.872 -13717.553 -13717.553 335.99766 335.99766 47548.808 47548.808 -992.48905 -992.48905 Loop time of 417.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.889 hours/ns, 2.397 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.69 | 416.69 | 416.69 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17741 | 0.17741 | 0.17741 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24187 | 0.24187 | 0.24187 | 0.0 | 0.06 Other | | 0.09639 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508770 ave 508770 max 508770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508770 Ave neighs/atom = 127.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374979139224, Press = 0.341914515244514 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13543.872 -13543.872 -13717.553 -13717.553 335.99766 335.99766 47548.808 47548.808 -992.48905 -992.48905 81000 -13545.861 -13545.861 -13718.179 -13718.179 333.36076 333.36076 47587.638 47587.638 -2177.1166 -2177.1166 Loop time of 534.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.383 hours/ns, 1.872 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.72 | 533.72 | 533.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29689 | 0.29689 | 0.29689 | 0.0 | 0.06 Other | | 0.02611 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15917 ave 15917 max 15917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507450 ave 507450 max 507450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507450 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378985215351, Press = -0.918319195800785 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13545.861 -13545.861 -13718.179 -13718.179 333.36076 333.36076 47587.638 47587.638 -2177.1166 -2177.1166 82000 -13543.511 -13543.511 -13716.785 -13716.785 335.21001 335.21001 47502.512 47502.512 354.19981 354.19981 Loop time of 448.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.654 hours/ns, 2.228 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.31 | 448.31 | 448.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.06 Other | | 0.02604 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15984 ave 15984 max 15984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506772 ave 506772 max 506772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506772 Ave neighs/atom = 126.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370404473223, Press = -0.740939536243157 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13543.511 -13543.511 -13716.785 -13716.785 335.21001 335.21001 47502.512 47502.512 354.19981 354.19981 83000 -13556.318 -13556.318 -13723.92 -13723.92 324.23638 324.23638 47486.365 47486.365 554.80985 554.80985 Loop time of 594.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.137 hours/ns, 1.682 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.76 | 593.76 | 593.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21711 | 0.21711 | 0.21711 | 0.0 | 0.04 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.44668 | 0.44668 | 0.44668 | 0.0 | 0.08 Other | | 0.06617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16116 ave 16116 max 16116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508792 ave 508792 max 508792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508792 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36672863178, Press = -0.447300986585864 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13556.318 -13556.318 -13723.92 -13723.92 324.23638 324.23638 47486.365 47486.365 554.80985 554.80985 84000 -13543.663 -13543.663 -13717.062 -13717.062 335.45076 335.45076 47522.829 47522.829 -280.64197 -280.64197 Loop time of 419.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.546 hours/ns, 2.383 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.06 | 419.06 | 419.06 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30625 | 0.30625 | 0.30625 | 0.0 | 0.07 Other | | 0.02642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16103 ave 16103 max 16103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509730 ave 509730 max 509730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509730 Ave neighs/atom = 127.433 Neighbor list builds = 0 Dangerous builds = 0 47513.3001218716 LAMMPS calculation completed