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 = 6.5814195 6.5814195 6.5814195 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 285074.72533011 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24753.723 -24753.723 -25077.505 -25077.505 313.15 313.15 285074.73 285074.73 1213.1442 1213.1442 1000 -24403.764 -24403.764 -24748.945 -24748.945 333.84631 333.84631 287931.58 287931.58 -536.44651 -536.44651 Loop time of 24.262 on 1 procs for 1000 steps with 8000 atoms Performance: 3.561 ns/day, 6.739 hours/ns, 41.217 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.895 | 23.895 | 23.895 | 0.0 | 98.49 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 0.06 Comm | 0.046289 | 0.046289 | 0.046289 | 0.0 | 0.19 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.27671 | 0.27671 | 0.27671 | 0.0 | 1.14 Other | | 0.02956 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721.00 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281784.0 ave 281784 max 281784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281784 Ave neighs/atom = 35.223000 Neighbor list builds = 1 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24403.764 -24403.764 -24748.945 -24748.945 333.84631 333.84631 287931.58 287931.58 -536.44651 -536.44651 2000 -24417.139 -24417.139 -24729.453 -24729.453 302.05781 302.05781 287734.55 287734.55 286.71923 286.71923 Loop time of 25.537 on 1 procs for 1000 steps with 8000 atoms Performance: 3.383 ns/day, 7.094 hours/ns, 39.159 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 | 25.151 | 25.151 | 25.151 | 0.0 | 98.49 Neigh | 0.036039 | 0.036039 | 0.036039 | 0.0 | 0.14 Comm | 0.045581 | 0.045581 | 0.045581 | 0.0 | 0.18 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.27572 | 0.27572 | 0.27572 | 0.0 | 1.08 Other | | 0.02861 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histoogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282566.0 ave 282566 max 282566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282566 Ave neighs/atom = 35.320750 Neighbor list builds = 3 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24373.987 -24373.987 -24706.36 -24706.36 321.45976 321.45976 288003.98 288003.98 156.79017 156.79017 3000 -24364.718 -24364.718 -24716.125 -24716.125 339.86833 339.86833 288115.45 288115.45 -280.20772 -280.20772 Loop time of 25.0986 on 1 procs for 1000 steps with 8000 atoms Performance: 3.442 ns/day, 6.972 hours/ns, 39.843 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 | 24.718 | 24.718 | 24.718 | 0.0 | 98.48 Neigh | 0.036585 | 0.036585 | 0.036585 | 0.0 | 0.15 Comm | 0.0439 | 0.0439 | 0.0439 | 0.0 | 0.17 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.27179 | 0.27179 | 0.27179 | 0.0 | 1.08 Other | | 0.02833 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6719.00 ave 6719 max 6719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282774.0 ave 282774 max 282774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282774 Ave neighs/atom = 35.346750 Neighbor list builds = 3 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24364.718 -24364.718 -24716.125 -24716.125 339.86833 339.86833 288115.45 288115.45 -280.20772 -280.20772 4000 -24353.056 -24353.056 -24718.432 -24718.432 353.37768 353.37768 288455.87 288455.87 -110.97347 -110.97347 Loop time of 25.0293 on 1 procs for 1000 steps with 8000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 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 | 24.649 | 24.649 | 24.649 | 0.0 | 98.48 Neigh | 0.036002 | 0.036002 | 0.036002 | 0.0 | 0.14 Comm | 0.044101 | 0.044101 | 0.044101 | 0.0 | 0.18 Output | 5.57e-05 | 5.57e-05 | 5.57e-05 | 0.0 | 0.00 Modify | 0.27133 | 0.27133 | 0.27133 | 0.0 | 1.08 Other | | 0.02843 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708.00 ave 6708 max 6708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283876.0 ave 283876 max 283876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283876 Ave neighs/atom = 35.484500 Neighbor list builds = 3 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24353.056 -24353.056 -24718.432 -24718.432 353.37768 353.37768 288455.87 288455.87 -110.97347 -110.97347 5000 -24384.485 -24384.485 -24718.684 -24718.684 323.22439 323.22439 288008.71 288008.71 59.043054 59.043054 Loop time of 25.2402 on 1 procs for 1000 steps with 8000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.619 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 | 24.85 | 24.85 | 24.85 | 0.0 | 98.46 Neigh | 0.043461 | 0.043461 | 0.043461 | 0.0 | 0.17 Comm | 0.044382 | 0.044382 | 0.044382 | 0.0 | 0.18 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27373 | 0.27373 | 0.27373 | 0.0 | 1.08 Other | | 0.02815 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6712.00 ave 6712 max 6712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282764.0 ave 282764 max 282764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282764 Ave neighs/atom = 35.345500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 328.550388391572, Press = 113.579325963083 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24384.485 -24384.485 -24718.684 -24718.684 323.22439 323.22439 288008.71 288008.71 59.043054 59.043054 6000 -24374.743 -24374.743 -24712.224 -24712.224 326.39916 326.39916 287795.23 287795.23 205.26848 205.26848 Loop time of 25.077 on 1 procs for 1000 steps with 8000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.877 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 | 24.691 | 24.691 | 24.691 | 0.0 | 98.46 Neigh | 0.036233 | 0.036233 | 0.036233 | 0.0 | 0.14 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 0.18 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27775 | 0.27775 | 0.27775 | 0.0 | 1.11 Other | | 0.02808 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6717.00 ave 6717 max 6717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282502.0 ave 282502 max 282502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282502 Ave neighs/atom = 35.312750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 331.75406886562, Press = 11.012587849117 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24374.743 -24374.743 -24712.224 -24712.224 326.39916 326.39916 287795.23 287795.23 205.26848 205.26848 7000 -24379.667 -24379.667 -24719.908 -24719.908 329.06779 329.06779 288008.96 288008.96 87.700646 87.700646 Loop time of 24.7381 on 1 procs for 1000 steps with 8000 atoms Performance: 3.493 ns/day, 6.872 hours/ns, 40.424 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 | 24.35 | 24.35 | 24.35 | 0.0 | 98.43 Neigh | 0.040671 | 0.040671 | 0.040671 | 0.0 | 0.16 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.18 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.27592 | 0.27592 | 0.27592 | 0.0 | 1.12 Other | | 0.02784 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713.00 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282880.0 ave 282880 max 282880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282880 Ave neighs/atom = 35.360000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.880758094606, Press = -4.08971988290026 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24379.667 -24379.667 -24719.908 -24719.908 329.06779 329.06779 288008.96 288008.96 87.700646 87.700646 8000 -24375.88 -24375.88 -24725.045 -24725.045 337.70026 337.70026 288408.8 288408.8 -390.09988 -390.09988 Loop time of 24.9405 on 1 procs for 1000 steps with 8000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.095 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 | 24.555 | 24.555 | 24.555 | 0.0 | 98.46 Neigh | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.15 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 0.17 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.27733 | 0.27733 | 0.27733 | 0.0 | 1.11 Other | | 0.02794 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721.00 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282174.0 ave 282174 max 282174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282174 Ave neighs/atom = 35.271750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.033434688181, Press = -0.3706419503661 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24375.88 -24375.88 -24725.045 -24725.045 337.70026 337.70026 288408.8 288408.8 -390.09988 -390.09988 9000 -24375.109 -24375.109 -24715.421 -24715.421 329.13776 329.13776 288276.41 288276.41 -326.09978 -326.09978 Loop time of 23.9411 on 1 procs for 1000 steps with 8000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.769 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 | 23.562 | 23.562 | 23.562 | 0.0 | 98.42 Neigh | 0.035985 | 0.035985 | 0.035985 | 0.0 | 0.15 Comm | 0.042457 | 0.042457 | 0.042457 | 0.0 | 0.18 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.27308 | 0.27308 | 0.27308 | 0.0 | 1.14 Other | | 0.02715 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696.00 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282322.0 ave 282322 max 282322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282322 Ave neighs/atom = 35.290250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.857724547012, Press = 2.84273734443111 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24375.109 -24375.109 -24715.421 -24715.421 329.13776 329.13776 288276.41 288276.41 -326.09978 -326.09978 10000 -24375.635 -24375.635 -24716.985 -24716.985 330.14115 330.14115 288116.44 288116.44 -48.579683 -48.579683 Loop time of 24.8904 on 1 procs for 1000 steps with 8000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.176 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 | 24.505 | 24.505 | 24.505 | 0.0 | 98.45 Neigh | 0.036658 | 0.036658 | 0.036658 | 0.0 | 0.15 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 0.18 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.277 | 0.277 | 0.277 | 0.0 | 1.11 Other | | 0.02775 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6720.00 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283178.0 ave 283178 max 283178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283178 Ave neighs/atom = 35.397250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.144864127272, Press = 3.21578914418739 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24375.635 -24375.635 -24716.985 -24716.985 330.14115 330.14115 288116.44 288116.44 -48.579683 -48.579683 11000 -24374.864 -24374.864 -24723.78 -24723.78 337.45803 337.45803 287834.36 287834.36 295.50288 295.50288 Loop time of 23.0778 on 1 procs for 1000 steps with 8000 atoms Performance: 3.744 ns/day, 6.411 hours/ns, 43.332 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 | 22.709 | 22.709 | 22.709 | 0.0 | 98.40 Neigh | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.16 Comm | 0.04182 | 0.04182 | 0.04182 | 0.0 | 0.18 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 1.14 Other | | 0.02651 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283202.0 ave 283202 max 283202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283202 Ave neighs/atom = 35.400250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.108284476076, Press = 2.06868818480188 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24374.864 -24374.864 -24723.78 -24723.78 337.45803 337.45803 287834.36 287834.36 295.50288 295.50288 12000 -24369.959 -24369.959 -24720.207 -24720.207 338.74742 338.74742 288169.34 288169.34 42.048156 42.048156 Loop time of 23.4762 on 1 procs for 1000 steps with 8000 atoms Performance: 3.680 ns/day, 6.521 hours/ns, 42.596 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 | 23.101 | 23.101 | 23.101 | 0.0 | 98.40 Neigh | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.17 Comm | 0.042014 | 0.042014 | 0.042014 | 0.0 | 0.18 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26772 | 0.26772 | 0.26772 | 0.0 | 1.14 Other | | 0.02661 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6714.00 ave 6714 max 6714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283258.0 ave 283258 max 283258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283258 Ave neighs/atom = 35.407250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.940742908473, Press = 0.123412233731836 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24369.959 -24369.959 -24720.207 -24720.207 338.74742 338.74742 288169.34 288169.34 42.048156 42.048156 13000 -24376.813 -24376.813 -24722.107 -24722.107 333.95563 333.95563 288195.85 288195.85 -148.15724 -148.15724 Loop time of 22.8483 on 1 procs for 1000 steps with 8000 atoms Performance: 3.781 ns/day, 6.347 hours/ns, 43.767 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 | 22.483 | 22.483 | 22.483 | 0.0 | 98.40 Neigh | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.16 Comm | 0.041644 | 0.041644 | 0.041644 | 0.0 | 0.18 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.26204 | 0.26204 | 0.26204 | 0.0 | 1.15 Other | | 0.02645 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724.00 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282980.0 ave 282980 max 282980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282980 Ave neighs/atom = 35.372500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.908366026739, Press = 0.331421211235286 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24376.813 -24376.813 -24722.107 -24722.107 333.95563 333.95563 288195.85 288195.85 -148.15724 -148.15724 14000 -24368.598 -24368.598 -24715.112 -24715.112 335.13523 335.13523 288158.25 288158.25 -46.892873 -46.892873 Loop time of 23.8007 on 1 procs for 1000 steps with 8000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.016 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 | 23.415 | 23.415 | 23.415 | 0.0 | 98.38 Neigh | 0.046019 | 0.046019 | 0.046019 | 0.0 | 0.19 Comm | 0.0429 | 0.0429 | 0.0429 | 0.0 | 0.18 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26952 | 0.26952 | 0.26952 | 0.0 | 1.13 Other | | 0.02697 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6714.00 ave 6714 max 6714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282934.0 ave 282934 max 282934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282934 Ave neighs/atom = 35.366750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.869735997548, Press = 1.32393951966463 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -24368.598 -24368.598 -24715.112 -24715.112 335.13523 335.13523 288158.25 288158.25 -46.892873 -46.892873 15000 -24381.192 -24381.192 -24722.994 -24722.994 330.57895 330.57895 287956.78 287956.78 86.89787 86.89787 Loop time of 23.4775 on 1 procs for 1000 steps with 8000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.594 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 | 23.107 | 23.107 | 23.107 | 0.0 | 98.42 Neigh | 0.033122 | 0.033122 | 0.033122 | 0.0 | 0.14 Comm | 0.042629 | 0.042629 | 0.042629 | 0.0 | 0.18 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.14 Other | | 0.02696 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6723.00 ave 6723 max 6723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282844.0 ave 282844 max 282844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282844 Ave neighs/atom = 35.355500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.949558452937, Press = 1.85410373521726 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -24381.192 -24381.192 -24722.994 -24722.994 330.57895 330.57895 287956.78 287956.78 86.89787 86.89787 16000 -24373.198 -24373.198 -24714.625 -24714.625 330.21525 330.21525 287681.99 287681.99 470.38442 470.38442 Loop time of 23.4972 on 1 procs for 1000 steps with 8000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.558 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 | 23.122 | 23.122 | 23.122 | 0.0 | 98.40 Neigh | 0.037367 | 0.037367 | 0.037367 | 0.0 | 0.16 Comm | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.18 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26768 | 0.26768 | 0.26768 | 0.0 | 1.14 Other | | 0.02716 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6709.00 ave 6709 max 6709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282720.0 ave 282720 max 282720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282720 Ave neighs/atom = 35.340000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.86064982462, Press = 1.37072060376063 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -24373.198 -24373.198 -24714.625 -24714.625 330.21525 330.21525 287681.99 287681.99 470.38442 470.38442 17000 -24368.705 -24368.705 -24714.586 -24714.586 334.52339 334.52339 287873.52 287873.52 246.83384 246.83384 Loop time of 23.2183 on 1 procs for 1000 steps with 8000 atoms Performance: 3.721 ns/day, 6.450 hours/ns, 43.069 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 | 22.847 | 22.847 | 22.847 | 0.0 | 98.40 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 0.16 Comm | 0.042044 | 0.042044 | 0.042044 | 0.0 | 0.18 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26529 | 0.26529 | 0.26529 | 0.0 | 1.14 Other | | 0.02682 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721.00 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283292.0 ave 283292 max 283292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283292 Ave neighs/atom = 35.411500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.757041118027, Press = -0.477150222582188 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -24368.705 -24368.705 -24714.586 -24714.586 334.52339 334.52339 287873.52 287873.52 246.83384 246.83384 18000 -24369.977 -24369.977 -24713.444 -24713.444 332.18873 332.18873 288326.5 288326.5 -331.53041 -331.53041 Loop time of 21.988 on 1 procs for 1000 steps with 8000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.479 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 | 21.634 | 21.634 | 21.634 | 0.0 | 98.39 Neigh | 0.031375 | 0.031375 | 0.031375 | 0.0 | 0.14 Comm | 0.039971 | 0.039971 | 0.039971 | 0.0 | 0.18 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25693 | 0.25693 | 0.25693 | 0.0 | 1.17 Other | | 0.02529 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6717.00 ave 6717 max 6717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282536.0 ave 282536 max 282536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282536 Ave neighs/atom = 35.317000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.787349554613, Press = 0.207618289406921 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -24369.977 -24369.977 -24713.444 -24713.444 332.18873 332.18873 288326.5 288326.5 -331.53041 -331.53041 19000 -24376.121 -24376.121 -24716.6 -24716.6 329.29883 329.29883 288085.84 288085.84 -21.912693 -21.912693 Loop time of 22.4389 on 1 procs for 1000 steps with 8000 atoms Performance: 3.850 ns/day, 6.233 hours/ns, 44.565 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 | 22.079 | 22.079 | 22.079 | 0.0 | 98.40 Neigh | 0.032594 | 0.032594 | 0.032594 | 0.0 | 0.15 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 0.18 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26048 | 0.26048 | 0.26048 | 0.0 | 1.16 Other | | 0.02604 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713.00 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282570.0 ave 282570 max 282570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282570 Ave neighs/atom = 35.321250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.939458389756, Press = 0.726327050781664 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -24376.121 -24376.121 -24716.6 -24716.6 329.29883 329.29883 288085.84 288085.84 -21.912693 -21.912693 20000 -24380.293 -24380.293 -24726.755 -24726.755 335.08494 335.08494 287977.36 287977.36 98.415891 98.415891 Loop time of 22.1232 on 1 procs for 1000 steps with 8000 atoms Performance: 3.905 ns/day, 6.145 hours/ns, 45.201 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 | 21.767 | 21.767 | 21.767 | 0.0 | 98.39 Neigh | 0.032618 | 0.032618 | 0.032618 | 0.0 | 0.15 Comm | 0.040103 | 0.040103 | 0.040103 | 0.0 | 0.18 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25754 | 0.25754 | 0.25754 | 0.0 | 1.16 Other | | 0.02554 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724.00 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282358.0 ave 282358 max 282358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282358 Ave neighs/atom = 35.294750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.019094932828, Press = 0.774640812021654 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -24380.293 -24380.293 -24726.755 -24726.755 335.08494 335.08494 287977.36 287977.36 98.415891 98.415891 21000 -24367.129 -24367.129 -24714.236 -24714.236 335.70917 335.70 321.72586 287857.95 287857.95 101.81646 101.81646 Loop time of 22.3188 on 1 procs for 1000 steps with 8000 atoms Performance: 3.871 ns/day, 6.200 hours/ns, 44.805 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 | 21.961 | 21.961 | 21.961 | 0.0 | 98.40 Neigh | 0.032032 | 0.032032 | 0.032032 | 0.0 | 0.14 Comm | 0.041347 | 0.041347 | 0.041347 | 0.0 | 0.19 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.25914 | 0.25914 | 0.25914 | 0.0 | 1.16 Other | | 0.0255 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6716.00 ave 6716 max 6716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282348.0 ave 282348 max 282348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282348 Ave neighs/atom = 35.293500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.059954866078, Press = 0.872367788518714 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -24409.884 -24409.884 -24742.533 -24742.533 321.72586 321.72586 287857.95 287857.95 101.81646 101.81646 22000 -24423.391 -24423.391 -24747.147 -24747.147 313.12554 313.12554 287868.23 287868.23 38.599742 38.599742 Loop time of 21.4696 on 1 procs for 1000 steps with 8000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.577 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 | 21.119 | 21.119 | 21.119 | 0.0 | 98.37 Neigh | 0.032921 | 0.032921 | 0.032921 | 0.0 | 0.15 Comm | 0.039254 | 0.039254 | 0.039254 | 0.0 | 0.18 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25423 | 0.25423 | 0.25423 | 0.0 | 1.18 Other | | 0.02428 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282226.0 ave 282226 max 282226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282226 Ave neighs/atom = 35.278250 Neighbor list builds = 3 Dangerous builds = 0 287883.836420661 LAMMPS calculation completed