LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9622831874 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.962 43665.962 4212.4014 4212.4014 1000 -17443.87 -17443.87 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81329 -853.81329 Loop time of 79.8119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.170 hours/ns, 12.529 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.535 | 79.535 | 79.535 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.2204 | 0.2204 | 0.2204 | 0.0 | 0.28 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.87 -17443.87 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81329 -853.81329 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66651 -887.66651 Loop time of 88.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.609 hours/ns, 11.288 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.319 | 88.319 | 88.319 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077372 | 0.077372 | 0.077372 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66651 -887.66651 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13264 523.13264 Loop time of 84.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.549 hours/ns, 11.796 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.522 | 84.522 | 84.522 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077538 | 0.077538 | 0.077538 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.19 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264.0 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13264 523.13264 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12886 514.12886 Loop time of 85.2614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.684 hours/ns, 11.729 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.939 | 84.939 | 84.939 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036908 | 0.036908 | 0.036908 | 0.0 | 0.04 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.26684 | 0.26684 | 0.26684 | 0.0 | 0.31 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314394.0 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12886 514.12886 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.88972 24.88972 Loop time of 83.5515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.209 hours/ns, 11.969 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.21 | 83.21 | 83.21 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08702 | 0.08702 | 0.08702 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.19618 | 0.19618 | 0.19618 | 0.0 | 0.23 Other | | 0.05833 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314146.0 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.536500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186922748916, Press = -457.137267144406 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.88972 24.88972 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0273 -1803.0273 Loop time of 82.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.804 hours/ns, 12.181 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.858 | 81.858 | 81.858 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.18159 | 0.18159 | 0.18159 | 0.0 | 0.22 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314320.0 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.580000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656513884, Press = -17.2364706986239 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0273 -1803.0273 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00054 566.00054 Loop time of 84.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.422 hours/ns, 11.860 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.062 | 84.062 | 84.062 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20084 | 0.20084 | 0.20084 | 0.0 | 0.24 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382232228, Press = 29.8156340458008 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00054 566.00054 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7599 2684.7599 Loop time of 83.0933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.081 hours/ns, 12.035 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.872 | 82.872 | 82.872 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.20 Other | | 0.02095 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314246.0 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926839539123, Press = -9.08736703275502 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7599 2684.7599 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43502 -156.43502 Loop time of 84.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.542 hours/ns, 11.799 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.511 | 84.511 | 84.511 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037933 | 0.037933 | 0.037933 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18176 | 0.18176 | 0.18176 | 0.0 | 0.21 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314310.0 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.577500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832378867, Press = -14.2747526631719 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43502 -156.43502 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81861 330.81861 44217.769 44217.769 -676.64444 -676.64444 Loop time of 85.1096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.642 hours/ns, 11.750 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.835 | 84.835 | 84.835 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037369 | 0.037369 | 0.037369 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.26 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314172.0 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071486756, Press = -3.69141847756533 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81861 330.81861 44217.769 44217.769 -676.64444 -676.64444 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21123 329.21123 44188.626 44188.626 59.217673 59.217673 Loop time of 83.1991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.111 hours/ns, 12.019 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.942 | 82.942 | 82.942 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05694 | 0.05694 | 0.05694 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.22 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000110185323, Press = -1.13021209031202 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17474.547 -17474.547 -17634.707 -17634.707 309.84095 309.84095 44142.976 44142.976 977.02149 977.02149 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.27625 326.27625 44119.592 44119.592 2036.5475 2036.5475 Loop time of 84.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.487 hours/ns, 11.827 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.197 | 84.197 | 84.197 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079125 | 0.079125 | 0.079125 | 0.0 | 0.09 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.25733 | 0.25733 | 0.25733 | 0.0 | 0.30 Other | | 0.02048 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314216.0 ave 314216 max 314216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314216 Ave neighs/atom = 78.554000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08806284037, Press = 5.44457265386457 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.27625 326.27625 44119.592 44119.592 2036.5475 2036.5475 13000 -17476.45 -17476.45 -17636.809 -17636.809 310.22611 310.22611 44066.125 44066.125 4053.9851 4053.9851 Loop time of 82.6667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.963 hours/ns, 12.097 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.411 | 82.411 | 82.411 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057271 | 0.057271 | 0.057271 | 0.0 | 0.07 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18023 | 0.18023 | 0.18023 | 0.0 | 0.22 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314230.0 ave 314230 max 314230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314230 Ave neighs/atom = 78.557500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.171725936651, Press = 0.937914277862462 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17476.45 -17476.45 -17636.809 -17636.809 310.22611 310.22611 44066.125 44066.125 4053.9851 4053.9851 14000 -17471.243 -17471.243 -17633.47 -17633.47 313.83976 313.83976 44135.19 44135.19 1633.1208 1633.1208 Loop time of 83.4678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.186 hours/ns, 11.981 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.139 | 83.139 | 83.139 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040056 | 0.040056 | 0.040056 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.27081 | 0.27081 | 0.27081 | 0.0 | 0.32 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314280.0 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304746360781, Press = -1.91015571230632 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17471.243 -17471.243 -17633.47 -17633.47 313.83976 313.83976 44135.19 44135.19 1633.1208 1633.1208 15000 -17476.904 -17476.904 -17636.926 -17636.926 309.57375 309.57375 44138.245 44138.245 1037.7728 1037.7728 Loop time of 85.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.863 hours/ns, 11.640 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.627 | 85.627 | 85.627 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037772 | 0.037772 | 0.037772 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2048 | 0.2048 | 0.2048 | 0.0 | 0.24 Other | | 0.03821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40659925714, Press = -1.89367438937255 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17476.904 -17476.904 -17636.926 -17636.926 309.57375 309.57375 44138.245 44138.245 1037.7728 1037.7728 16000 -17472.127 -17472.127 -17636.055 -17636.055 317.1286 317.1286 44156.97 44156.97 504.97251 504.97251 Loop time of 83.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.252 hours/ns, 11.947 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.43 | 83.43 | 83.43 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 0.07 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.20008 | 0.20008 | 0.20008 | 0.0 | 0.24 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314132.0 ave 314132 max 314132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314132 Ave neighs/atom = 78.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353047473202, Press = -3.54493154387056 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.127 -17472.127 -17636.055 -17636.055 317.1286 317.1286 44156.97 44156.97 504.97251 504.97251 17000 -17476.069 -17476.069 -17635.521 -17635.521 308.46991 308.46991 44182.47 44182.47 -711.46406 -711.46406 Loop time of 84.0725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.353 hours/ns, 11.894 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.836 | 83.836 | 83.836 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.21 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314008.0 ave 314008 max 314008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314008 Ave neighs/atom = 78.502000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37480279131, Press = -6.35260806993098 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.069 -17476.069 -17635.521 -17635.521 308.46991 308.46991 44182.47 44182.47 -711.46406 -711.46406 18000 -17469.629 -17469.629 -17633.004 -17633.004 316.05971 316.05971 44242.481 44242.481 -2788.2763 -2788.2763 Loop time of 89.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.756 hours/ns, 11.221 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.81 | 88.81 | 88.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.23539 | 0.23539 | 0.23539 | 0.0 | 0.26 Other | | 0.03867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314112.0 ave 314112 max 314112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314112 Ave neighs/atom = 78.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364919590236, Press = -5.6623573709051 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17469.629 -17469.629 -17633.004 -17633.004 316.05971 316.05971 44242.481 44242.481 -2788.2763 -2788.2763 19000 -17474.269 -17474.269 -17633.753 -17633.753 308.53344 308.53344 44219.691 44219.691 -2090.5296 -2090.5296 Loop time of 83.7427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.262 hours/ns, 11.941 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.484 | 83.484 | 83.484 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.24 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313992.0 ave 313992 max 313992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313992 Ave neighs/atom = 78.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491593381886, Press = -1.27435645592037 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17474.269 -17474.269 -17633.753 -17633.753 308.53344 308.53344 44219.691 44219.691 -2090.5296 -2090.5296 20000 -17470.403 -17470.403 -17633.347 -17633.347 315.22488 315.22488 44211.746 44211.746 -1605.1445 -1605.1445 Loop time of 86.7566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.099 hours/ns, 11.526 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.535 | 86.535 | 86.535 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041158 | 0.041158 | 0.041158 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.19 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314080.0 ave 314080 max 314080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314080 Ave neighs/atom = 78.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462753780529, Press = 0.133788993595948 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17470.403 -17470.403 -17633.347 -17633.347 315.22488 315.22488 44211.746 44211.746 -1605.1445 -1605.1445 21000 -17475.53 -17475.53 -17635.741 -17635.741 309.93907 309.93907 44189.808 44189.808 -1037.073 -1037.073 Loop time of 85.295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.693 hours/ns, 11.724 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.054 | 85.054 | 85.054 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057415 | 0.057415 | 0.057415 | 0.0 | 0.07 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.19 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313990.0 ave 313990 max 313990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313990 Ave neighs/atom = 78.497500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38975041275, Press = 1.75618718333454 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17475.53 -17475.53 -17635.741 -17635.741 309.93907 309.93907 44189.808 44189.808 -1037.073 -1037.073 22000 -17471.325 -17471.325 -17635.28 -17635.28 317.18308 317.18308 44176.348 44176.348 -354.71209 -354.71209 Loop time of 83.828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.286 hours/ns, 11.929 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.535 | 83.535 | 83.535 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05883 | 0.05883 | 0.05883 | 0.0 | 0.07 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.21339 | 0.21339 | 0.21339 | 0.0 | 0.25 Other | | 0.02084 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314080.0 ave 314080 max 314080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314080 Ave neighs/atom = 78.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295533278917, Press = 1.52271033929501 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17471.325 -17471.325 -17635.28 -17635.28 317.18308 317.18308 44176.348 44176.348 -354.71209 -354.71209 23000 -17475.745 -17475.745 -17638.369 -17638.369 314.60748 314.60748 44145.715 44145.715 650.87751 650.87751 Loop time of 80.7974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.444 hours/ns, 12.377 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.561 | 80.561 | 80.561 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.22 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314062.0 ave 314062 max 314062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314062 Ave neighs/atom = 78.515500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224827078317, Press = 2.49131254246986 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17475.745 -17475.745 -17638.369 -17638.369 314.60748 314.60748 44145.715 44145.715 650.87751 650.87751 24000 -17470.899 -17470.899 -17635.788 -17635.788 318.98807 318.98807 44110.373 44110.373 2323.3508 2323.3508 Loop time of 81.1489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.541 hours/ns, 12.323 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.911 | 80.911 | 80.911 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057783 | 0.057783 | 0.057783 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.20 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314024.0 ave 314024 max 314024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314024 Ave neighs/atom = 78.506000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287972039463, Press = 2.87390451771785 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17470.899 -17470.899 -17635.788 -17635.788 318.98807 318.98807 44110.373 44110.373 2323.3508 2323.3508 25000 -17476.181 -17476.181 -17640.716 -17640.716 318.30289 318.30289 44105.223 44105.223 2165.8563 2165.8563 Loop time of 79.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.948 hours/ns, 12.656 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.77 | 78.77 | 78.77 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.21 Other | | 0.03845 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314196.0 ave 314196 max 314196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314196 Ave neighs/atom = 78.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327397475798, Press = 0.418938714622049 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17476.181 -17476.181 -17640.716 -17640.716 318.30289 318.30289 44105.223 44105.223 2165.8563 2165.8563 26000 -17469.362 -17469.362 -17633.846 -17633.846 318.20614 318.20614 44135.73 44135.73 1585.2477 1585.2477 Loop time of 77.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.450 hours/ns, 12.950 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.979 | 76.979 | 76.979 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039909 | 0.039909 | 0.039909 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.24 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314050.0 ave 314050 max 314050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314050 Ave neighs/atom = 78.512500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354423935002, Press = -0.646688370529865 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17469.362 -17469.362 -17633.846 -17633.846 318.20614 318.20614 44135.73 44135.73 1585.2477 1585.2477 27000 -17474.163 -17474.163 -17636.508 -17636.508 314.06679 314.06679 44141.76 44141.76 1000.9731 1000.9731 Loop time of 79.5817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.106 hours/ns, 12.566 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.323 | 79.323 | 79.323 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20257 | 0.20257 | 0.20257 | 0.0 | 0.25 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314154.0 ave 314154 max 314154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314154 Ave neighs/atom = 78.538500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365518245759, Press = -1.43621497016701 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17474.163 -17474.163 -17636.508 -17636.508 314.06679 314.06679 44141.76 44141.76 1000.9731 1000.9731 28000 -17475.03 -17475.03 -17638.533 -17638.533 316.30689 316.30689 44161.734 44161.734 -14.998283 -14.998283 Loop time of 75.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.864 hours/ns, 13.314 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.855 | 74.855 | 74.855 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057973 | 0.057973 | 0.057973 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18071 | 0.18071 | 0.18071 | 0.0 | 0.24 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314134.0 ave 314134 max 314134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314134 Ave neighs/atom = 78.533500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452378642516, Press = -2.24503834865419 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17475.03 -17475.03 -17638.533 -17638.533 316.30689 316.30689 44161.734 44161.734 -14.998283 -14.998283 29000 -17474.795 -17474.795 -17637.25 -17637.25 314.2791 314.2791 44179.079 44179.079 -704.47808 -704.47808 Loop time of 76.9801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.383 hours/ns, 12.990 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.742 | 76.742 | 76.742 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.24 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314032.0 ave 314032 max 314032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314032 Ave neighs/atom = 78.508000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479669198518, Press = -2.57654395626837 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17474.795 -17474.795 -17637.25 -17637.25 314.2791 314.2791 44179.079 44179.079 -704.47808 -704.47808 30000 -17478.422 -17478.422 -17637.657 -17637.657 308.0507 308.0507 44199.039 44199.039 -1641.1977 -1641.1977 Loop time of 78.068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.822 | 77.822 | 77.822 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037636 | 0.037636 | 0.037636 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.18469 | 0.18469 | 0.18469 | 0.0 | 0.24 Other | | 0.02323 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314050.0 ave 314050 max 314050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314050 Ave neighs/atom = 78.512500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482838634061, Press = -2.52038065251992 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17478.422 -17478.422 -17637.657 -17637.657 308.0507 308.0507 44199.039 44199.039 -1641.1977 -1641.1977 31000 -17473.769 -17473.769 -17636.42 -17636.42 314.65912 314.65912 44236.863 44236.863 -2960.5837 -2960.5837 Loop time of 77.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.454 | 77.454 | 77.454 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04292 | 0.04292 | 0.04292 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.19937 | 0.19937 | 0.19937 | 0.0 | 0.26 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314034.0 ave 314034 max 314034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314034 Ave neighs/atom = 78.508500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394861257305, Press = -1.39057298226565 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17473.769 -17473.769 -17636.42 -17636.42 314.65912 314.65912 44236.863 44236.863 -2960.5837 -2960.5837 32000 -17477.476 -17477.476 -17635.112 -17635.112 304.95802 304.95802 44200.145 44200.145 -1492.8381 -1492.8381 Loop time of 75.72 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.033 hours/ns, 13.207 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.445 | 75.445 | 75.445 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037441 | 0.037441 | 0.037441 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.19968 | 0.19968 | 0.19968 | 0.0 | 0.26 Other | | 0.03793 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313820.0 ave 313820 max 313820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313820 Ave neighs/atom = 78.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378855381822, Press = 0.00359098178761193 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17477.476 -17477.476 -17635.112 -17635.112 304.95802 304.95802 44200.145 44200.145 -1492.8381 -1492.8381 33000 -17474.379 -17474.379 -17636.016 -17636.016 312.69776 312.69776 44188.218 44188.218 -913.73187 -913.73187 Loop time of 71.6047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.890 hours/ns, 13.966 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.38 | 71.38 | 71.38 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037408 | 0.037408 | 0.037408 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.22 Other | | 0.0268 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314092.0 ave 314092 max 314092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314092 Ave neighs/atom = 78.523000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381006010222, Press = 0.613357672755168 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17474.379 -17474.379 -17636.016 -17636.016 312.69776 312.69776 44188.218 44188.218 -913.73187 -913.73187 34000 -17472.242 -17472.242 -17635.642 -17635.642 316.10802 316.10802 44182.851 44182.851 -641.3085 -641.3085 Loop time of 71.4414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.845 hours/ns, 13.997 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.202 | 71.202 | 71.202 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16309 | 0.16309 | 0.16309 | 0.0 | 0.23 Other | | 0.03794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314088.0 ave 314088 max 314088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314088 Ave neighs/atom = 78.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360734681833, Press = 0.797822725058232 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.242 -17472.242 -17635.642 -17635.642 316.10802 316.10802 44182.851 44182.851 -641.3085 -641.3085 35000 -17473.096 -17473.096 -17634.301 -17634.301 311.86149 311.86149 44176.187 44176.187 -258.47899 -258.47899 Loop time of 71.8358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.954 hours/ns, 13.921 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.621 | 71.621 | 71.621 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.22 Other | | 0.0183 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314074.0 ave 314074 max 314074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314074 Ave neighs/atom = 78.518500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324023457021, Press = 1.23095148506679 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17473.096 -17473.096 -17634.301 -17634.301 311.86149 311.86149 44176.187 44176.187 -258.47899 -258.47899 36000 -17475.985 -17475.985 -17637.521 -17637.521 312.50207 312.50207 44132.932 44132.932 1156.0668 1156.0668 Loop time of 72.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.116 hours/ns, 13.808 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.204 | 72.204 | 72.204 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 0.05 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.22 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.256421731858, Press = 3.18248830327053 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17475.985 -17475.985 -17637.521 -17637.521 312.50207 312.50207 44132.932 44132.932 1156.0668 1156.0668 37000 -17475.513 -17475.513 -17634.985 -17634.985 308.50925 308.50925 44112.068 44112.068 2301.1006 2301.1006 Loop time of 70.8673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.685 hours/ns, 14.111 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.652 | 70.652 | 70.652 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.23 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266147914789, Press = 1.39711145483568 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17475.513 -17475.513 -17634.985 -17634.985 308.50925 308.50925 44112.068 44112.068 2301.1006 2301.1006 38000 -17468.996 -17468.996 -17631.369 -17631.369 314.123 314.123 44131.635 44131.635 1917.278 1917.278 Loop time of 72.9774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.272 hours/ns, 13.703 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.759 | 72.759 | 72.759 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.22 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314290.0 ave 314290 max 314290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314290 Ave neighs/atom = 78.572500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.305105743114, Press = 0.266120988633559 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17468.996 -17468.996 -17631.369 -17631.369 314.123 314.123 44131.635 44131.635 1917.278 1917.278 39000 -17478.19 -17478.19 -17636.448 -17636.448 306.15977 306.15977 44132.182 44132.182 1324.7506 1324.7506 Loop time of 72.0018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 20.001 hours/ns, 13.889 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.746 | 71.746 | 71.746 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17973 | 0.17973 | 0.17973 | 0.0 | 0.25 Other | | 0.03784 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314210.0 ave 314210 max 314210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314210 Ave neighs/atom = 78.552500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324383726592, Press = -0.359224542956272 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17478.19 -17478.19 -17636.448 -17636.448 306.15977 306.15977 44132.182 44132.182 1324.7506 1324.7506 40000 -17470.989 -17470.989 -17634.764 -17634.764 316.83481 316.83481 44146.868 44146.868 888.9047 888.9047 Loop time of 71.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.933 hours/ns, 13.936 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.521 | 71.521 | 71.521 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037575 | 0.037575 | 0.037575 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18118 | 0.18118 | 0.18118 | 0.0 | 0.25 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314062.0 ave 314062 max 314062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314062 Ave neighs/atom = 78.515500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304488846645, Press = -0.546299621688637 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17470.989 -17470.989 -17634.764 -17634.764 316.83481 316.83481 44146.868 44146.868 888.9047 888.9047 41000 -17477.976 -17477.976 -17634.909 -17634.909 303.59733 303.59733 44119.111 44119.111 1919.0934 1919.0934 Loop time of 71.7906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.942 hours/ns, 13.929 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.526 | 71.526 | 71.526 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05755 | 0.05755 | 0.05755 | 0.0 | 0.08 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18942 | 0.18942 | 0.18942 | 0.0 | 0.26 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314122.0 ave 314122 max 314122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314122 Ave neighs/atom = 78.530500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277557437873, Press = -1.74929778124065 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17477.976 -17477.976 -17634.909 -17634.909 303.59733 303.59733 44119.111 44119.111 1919.0934 1919.0934 42000 -17473.464 -17473.464 -17636.546 -17636.546 315.49446 315.49446 44162.948 44162.948 135.68648 135.68648 Loop time of 73.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.315 hours/ns, 13.674 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.916 | 72.916 | 72.916 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037083 | 0.037083 | 0.037083 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.22 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314198.0 ave 314198 max 314198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314198 Ave neighs/atom = 78.549500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.281639879905, Press = -2.36264614499973 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17473.464 -17473.464 -17636.546 -17636.546 315.49446 315.49446 44162.948 44162.948 135.68648 135.68648 43000 -17472.841 -17472.841 -17635.491 -17635.491 314.65914 314.65914 44187.756 44187.756 -838.52675 -838.52675 Loop time of 70.1676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.491 hours/ns, 14.252 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.954 | 69.954 | 69.954 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037011 | 0.037011 | 0.037011 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15908 | 0.15908 | 0.15908 | 0.0 | 0.23 Other | | 0.01783 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314002.0 ave 314002 max 314002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314002 Ave neighs/atom = 78.500500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276480796894, Press = -1.19085475239263 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17472.841 -17472.841 -17635.491 -17635.491 314.65914 314.65914 44187.756 44187.756 -838.52675 -838.52675 44000 -17482.116 -17482.116 -17637.683 -17637.683 300.95441 300.95441 44179.708 44179.708 -918.32021 -918.32021 Loop time of 73.3245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.368 hours/ns, 13.638 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.086 | 73.086 | 73.086 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041578 | 0.041578 | 0.041578 | 0.0 | 0.06 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.17928 | 0.17928 | 0.17928 | 0.0 | 0.24 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314068.0 ave 314068 max 314068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314068 Ave neighs/atom = 78.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239308703479, Press = -0.789917920763662 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17482.116 -17482.116 -17637.683 -17637.683 300.95441 300.95441 44179.708 44179.708 -918.32021 -918.32021 45000 -17474.774 -17474.774 -17635.602 -17635.602 311.13412 311.13412 44203.987 44203.987 -1613.074 -1613.074 Loop time of 73.0078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.280 hours/ns, 13.697 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.772 | 72.772 | 72.772 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1802 | 0.1802 | 0.1802 | 0.0 | 0.25 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314038.0 ave 314038 max 314038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314038 Ave neighs/atom = 78.509500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242889595387, Press = -0.546044273883025 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17474.774 -17474.774 -17635.602 -17635.602 311.13412 311.13412 44203.987 44203.987 -1613.074 -1613.074 46000 -17471.638 -17471.638 -17634.095 -17634.095 314.28378 314.28378 44188.05 44188.05 -705.15805 -705.15805 Loop time of 71.2042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.779 hours/ns, 14.044 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.93 | 70.93 | 70.93 | 0.0 | 99.62 Nei99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03697 | 0.03697 | 0.03697 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.22 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314498.0 ave 314498 max 314498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314498 Ave neighs/atom = 78.624500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939529475893, Press = -1.81552403558773 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17455.495 -17455.495 -17627.021 -17627.021 331.82787 331.82787 44213.832 44213.832 -938.60697 -938.60697 47000 -17458.201 -17458.201 -17625.434 -17625.434 323.52359 323.52359 44205.744 44205.744 -556.48037 -556.48037 Loop time of 67.3712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.714 hours/ns, 14.843 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.157 | 67.157 | 67.157 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036887 | 0.036887 | 0.036887 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.24 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314320.0 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.580000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92655111447, Press = -0.155056684903842 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17458.201 -17458.201 -17625.434 -17625.434 323.52359 323.52359 44205.744 44205.744 -556.48037 -556.48037 48000 -17450.909 -17450.909 -17624.981 -17624.981 336.75398 336.75398 44175.394 44175.394 969.09775 969.09775 Loop time of 67.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.678 hours/ns, 14.872 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.025 | 67.025 | 67.025 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037118 | 0.037118 | 0.037118 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.24 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887255479218, Press = -0.0388330896703377 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17450.909 -17450.909 -17624.981 -17624.981 336.75398 336.75398 44175.394 44175.394 969.09775 969.09775 49000 -17457.55 -17457.55 -17627.367 -17627.367 328.5231 328.5231 44152.264 44152.264 1652.8361 1652.8361 Loop time of 65.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.303 hours/ns, 15.177 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.678 | 65.678 | 65.678 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036448 | 0.036448 | 0.036448 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.24 Other | | 0.01777 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314324.0 ave 314324 max 314324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314324 Ave neighs/atom = 78.581000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859197265973, Press = -1.26264123447224 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17457.55 -17457.55 -17627.367 -17627.367 328.5231 328.5231 44152.264 44152.264 1652.8361 1652.8361 50000 -17454.411 -17454.411 -17627.414 -17627.414 334.68568 334.68568 44278.987 44278.987 -3500.0286 -3500.0286 Loop time of 63.6788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.689 hours/ns, 15.704 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.47 | 63.47 | 63.47 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.24 Other | | 0.0174 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314276.0 ave 314276 max 314276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314276 Ave neighs/atom = 78.569000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891191974771, Press = -2.67070733881647 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17454.411 -17454.411 -17627.414 -17627.414 334.68568 334.68568 44278.987 44278.987 -3500.0286 -3500.0286 51000 -17453.965 -17453.965 -17626.965 -17626.965 334.68209 334.68209 44230.013 44230.013 -1468.5735 -1468.5735 Loop time of 63.3003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.583 hours/ns, 15.798 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.093 | 63.093 | 63.093 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035636 | 0.035636 | 0.035636 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.24 Other | | 0.01751 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314002.0 ave 314002 max 314002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314002 Ave neighs/atom = 78.500500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906564170865, Press = 0.433029125270778 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17453.965 -17453.965 -17626.965 -17626.965 334.68209 334.68209 44230.013 44230.013 -1468.5735 -1468.5735 52000 -17453.635 -17453.635 -17623.868 -17623.868 329.32635 329.32635 44169.879 44169.879 1241.8965 1241.8965 Loop time of 63.4317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.224 | 63.224 | 63.224 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.24 Other | | 0.01733 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920276686922, Press = -0.0169958576994098 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17453.635 -17453.635 -17623.868 -17623.868 329.32635 329.32635 44169.879 44169.879 1241.8965 1241.8965 53000 -17456.007 -17456.007 -17628.946 -17628.946 334.56297 334.56297 44175.498 44175.498 559.37223 559.37223 Loop time of 63.5465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.737 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.338 | 63.338 | 63.338 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.06 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.24 Other | | 0.01753 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314248.0 ave 314248 max 314248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314248 Ave neighs/atom = 78.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870395114655, Press = -1.21651200765595 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17456.007 -17456.007 -17628.946 -17628.946 334.56297 334.56297 44175.498 44175.498 559.37223 559.37223 54000 -17450.762 -17450.762 -17621.02 -17621.02 329.37589 329.37589 44237.817 44237.817 -1327.9922 -1327.9922 Loop time of 63.8073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.724 hours/ns, 15.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.6 | 63.6 | 63.6 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.24 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314228.0 ave 314228 max 314228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314228 Ave neighs/atom = 78.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876293790709, Press = -1.06526586412527 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17450.762 -17450.762 -17621.02 -17621.02 329.37589 329.37589 44237.817 44237.817 -1327.9922 -1327.9922 55000 -17455.682 -17455.682 -17626.413 -17626.413 330.29036 330.29036 44218.119 44218.119 -1044.108 -1044.108 Loop time of 63.8787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.744 hours/ns, 15.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.67 | 63.67 | 63.67 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035972 | 0.035972 | 0.035972 | 0.0 | 0.06 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.24 Other | | 0.01752 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314188.0 ave 314188 max 314188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314188 Ave neighs/atom = 78.547000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899316374281, Press = 0.858031460195164 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17455.682 -17455.682 -17626.413 -17626.413 330.29036 330.29036 44218.119 44218.119 -1044.108 -1044.108 56000 -17446.693 -17446.693 -17623.042 -17623.042 341.15978 341.15978 44138.732 44138.732 2814.2191 2814.2191 Loop time of 64.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.840 hours/ns, 15.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.015 | 64.015 | 64.015 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03609 | 0.03609 | 0.03609 | 0.0 | 0.06 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.24 Other | | 0.01745 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314164.0 ave 314164 max 314164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314164 Ave neighs/atom = 78.541000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923630348207, Press = 0.162798140049058 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17446.693 -17446.693 -17623.042 -17623.042 341.15978 341.15978 44138.732 44138.732 2814.2191 2814.2191 57000 -17453.943 -17453.943 -17623.207 -17623.207 327.45355 327.45355 44183.734 44183.734 739.2309 739.2309 Loop time of 63.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.521 | 63.521 | 63.521 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03548 | 0.03548 | 0.03548 | 0.0 | 0.06 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.24 Other | | 0.01754 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314356.0 ave 314356 max 314356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314356 Ave neighs/atom = 78.589000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956256914944, Press = -1.01304393959238 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17453.943 -17453.943 -17623.207 -17623.207 327.45355 327.45355 44183.734 44183.734 739.2309 739.2309 58000 -17450.679 -17450.679 -17625.228 -17625.228 337.67718 337.67718 44218.985 44218.985 -807.60512 -807.60512 Loop time of 64.6146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.948 hours/ns, 15.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.404 | 64.404 | 64.404 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036133 | 0.036133 | 0.036133 | 0.0 | 0.06 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.24 Other | | 0.01762 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314282.0 ave 314282 max 314282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314282 Ave neighs/atom = 78.570500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955975489434, Press = -0.5979485400481 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17450.679 -17450.679 -17625.228 -17625.228 337.67718 337.67718 44218.985 44218.985 -807.60512 -807.60512 59000 -17455.114 -17455.114 -17625.703 -17625.703 330.01704 330.01704 44206.266 44206.266 -448.6876 -448.6876 Loop time of 63.6865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.691 hours/ns, 15.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.48 | 63.48 | 63.48 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03552 | 0.03552 | 0.03552 | 0.0 | 0.06 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.24 Other | | 0.01732 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314180.0 ave 314180 max 314180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314180 Ave neighs/atom = 78.545000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938871822082, Press = 0.00976690023646055 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17455.114 -17455.114 -17625.703 -17625.703 330.01704 330.01704 44206.266 44206.266 -448.6876 -448.6876 60000 -17450.272 -17450.272 -17626.142 -17626.142 340.23156 340.23156 44169.621 44169.621 1123.8014 1123.8014 Loop time of 63.8328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.624 | 63.624 | 63.624 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035972 | 0.035972 | 0.035972 | 0.0 | 0.06 Output | 6.3e-05 | 6.3e-05 | 6.3e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.24 Other | | 0.01769 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314250.0 ave 314250 max 314250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314250 Ave neighs/atom = 78.562500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908579409559, Press = -0.102760776100776 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17450.272 -17450.272 -17626.142 -17626.142 340.23156 340.23156 44169.621 44169.621 1123.8014 1123.8014 61000 -17456.028 -17456.028 -17627.68 -17627.68 332.07223 332.07223 44176.54 44176.54 646.19262 646.19262 Loop time of 64.035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.787 hours/ns, 15.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.827 | 63.827 | 63.827 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.24 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314282.0 ave 314282 max 314282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314282 Ave neighs/atom = 78.570500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902942153389, Press = -1.87010611347379 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17456.028 -17456.028 -17627.68 -17627.68 332.07223 332.07223 44176.54 44176.54 646.19262 646.19262 62000 -17448.414 -17448.414 -17624.488 -17624.488 340.62731 340.62731 44272.174 44272.174 -2872.2625 -2872.2625 Loop time of 63.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.603 hours/ns, 15.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.163 | 63.163 | 63.163 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.24 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314218.0 ave 314218 max 314218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314218 Ave neighs/atom = 78.554500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916980481711, Press = -0.845141455692964 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17448.414 -17448.414 -17624.488 -17624.488 340.62731 340.62731 44272.174 44272.174 -2872.2625 -2872.2625 63000 -17454.626 -17454.626 -17628.712 -17628.712 336.78076 336.78076 44204.608 44204.608 -581.05708 -581.05708 Loop time of 64.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.836 hours/ns, 15.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64 | 64 | 64 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036235 | 0.036235 | 0.036235 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.24 Other | | 0.01759 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314058.0 ave 314058 max 314058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314058 Ave neighs/atom = 78.514500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935209796438, Press = 0.521488101785458 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17454.626 -17454.626 -17628.712 -17628.712 336.78076 336.78076 44204.608 44204.608 -581.05708 -581.05708 64000 -17451.909 -17451.909 -17626.852 -17626.852 338.43935 338.43935 44173.618 44173.618 894.96053 894.96053 Loop time of 63.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.271 | 63.271 | 63.271 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.24 Other | | 0.01745 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314094.0 ave 314094 max 314094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314094 Ave neighs/atom = 78.523500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978149535353, Press = -0.318479611798436 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17451.909 -17451.909 -17626.852 -17626.852 338.43935 338.43935 44173.618 44173.618 894.96053 894.96053 65000 -17450.065 -17450.065 -17622.651 -17622.651 333.87959 333.87959 44203.057 44203.057 147.47345 147.47345 Loop time of 64.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.861 hours/ns, 15.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.092 | 64.092 | 64.092 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035874 | 0.035874 | 0.035874 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 0.24 Other | | 0.01765 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314206.0 ave 314206 max 314206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314206 Ave neighs/atom = 78.551500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993710361799, Press = -0.846735193393707 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17450.065 -17450.065 -17622.651 -17622.651 333.87959 333.87959 44203.057 44203.057 147.47345 147.47345 66000 -17454.06 -17454.06 -17626.343 -17626.343 333.29409 333.29409 44222.259 44222.259 -1125.123 -1125.123 Loop time of 63.6139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.405 | 63.405 | 63.405 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035819 | 0.035819 | 0.035819 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.24 Other | | 0.01761 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314232.0 ave 314232 max 314232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314232 Ave neighs/atom = 78.558000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016477326133, Press = -0.332377726212175 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17454.06 -17454.06 -17626.343 -17626.343 333.29409 333.29409 44222.259 44222.259 -1125.123 -1125.123 67000 -17447.083 -17447.083 -17624.688 -17624.688 343.58802 343.58802 44191.865 44191.865 438.39577 438.39577 Loop time of 63.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.567 hours/ns, 15.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.034 | 63.034 | 63.034 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035672 | 0.035672 | 0.035672 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.24 Other | | 0.01724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314082.0 ave 314082 max 314082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314082 Ave neighs/atom = 78.520500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043289996543, Press = 0.380344079129117 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17447.083 -17447.083 -17624.688 -17624.688 343.58802 343.58802 44191.865 44191.865 438.39577 438.39577 68000 -17455.932 -17455.932 -17623.978 -17623.978 325.09629 325.09629 44139.218 44139.218 2467.7622 2467.7622 Loop time of 64.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.795 hours/ns, 15.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.852 | 63.852 | 63.852 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15746 | 0.15746 | 0.15746 | 0.0 | 0.25 Other | | 0.01749 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060806672594, Press = -0.831194681853626 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17455.932 -17455.932 -17623.978 -17623.978 325.09629 325.09629 44139.218 44139.218 2467.7622 2467.7622 69000 -17450.803 -17450.803 -17622.303 -17622.303 331.77966 331.77966 44238.07 44238.07 -1402.2288 -1402.2288 Loop time of 64.9662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.046 hours/ns, 15.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.755 | 64.755 | 64.755 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036267 | 0.036267 | 0.036267 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15678 | 0.15678 | 0.15678 | 0.0 | 0.24 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314328.0 ave 314328 max 314328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314328 Ave neighs/atom = 78.582000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080574513982, Press = -1.44890417896852 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17450.803 -17450.803 -17622.303 -17622.303 331.77966 331.77966 44238.07 44238.07 -1402.2288 -1402.2288 70000 -17457.331 -17457.331 -17625.773 -17625.773 325.86288 325.86288 44222.779 44222.779 -1133.6588 -1133.6588 Loop time of 63.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.565 hours/ns, 15.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.026 | 63.026 | 63.026 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035739 | 0.035739 | 0.035739 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.24 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314182.0 ave 314182 max 314182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314182 Ave neighs/atom = 78.545500 Neighbor list builds = 0 Dangerous builds = 0 44198.0891820121 LAMMPS calculation completed