LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 0 0) to (39.8756 39.8756 39.8756) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000362158 secs Initial system volume: 63404.6652224655 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13378.346 -13378.346 -13550.555 -13550.555 333.15 333.15 63404.665 63404.665 2901.0207 2901.0207 1000 -13187.602 -13187.602 -13366.285 -13366.285 345.67366 345.67366 64679.85 64679.85 393.37384 393.37384 Loop time of 39.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.193 ns/day, 10.942 hours/ns, 25.386 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.594 | 38.594 | 38.594 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.5428 | 0.5428 | 0.5428 | 0.0 | 1.38 Other | | 0.08142 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13187.602 -13187.602 -13366.285 -13366.285 345.67366 345.67366 64679.85 64679.85 393.37384 393.37384 2000 -13203.294 -13203.294 -13374.088 -13374.088 330.41282 330.41282 64664.622 64664.622 -121.15142 -121.15142 Loop time of 42.4168 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.576 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.569 | 41.569 | 41.569 | 0.0 | 98.00 Neigh | 0.0777 | 0.0777 | 0.0777 | 0.0 | 0.18 Comm | 0.135 | 0.135 | 0.135 | 0.0 | 0.32 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.58418 | 0.58418 | 0.58418 | 0.0 | 1.38 Other | | 0.05073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6768 ave 6768 max 6768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545988 ave 545988 max 545988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545988 Ave neighs/atom = 136.497 Neighbor list builds = 1 Dangerous builds = flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13266.291 -13266.291 -13407.737 -13407.737 273.63833 273.63833 64414.448 64414.448 6.5323718 6.5323718 3000 -13262.799 -13262.799 -13404.55 -13404.55 274.2256 274.2256 64431.881 64431.881 21.663469 21.663469 Loop time of 41.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.570 hours/ns, 24.009 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.829 | 40.829 | 40.829 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.63801 | 0.63801 | 0.63801 | 0.0 | 1.53 Other | | 0.0802 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546580 ave 546580 max 546580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546580 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13262.799 -13262.799 -13404.55 -13404.55 274.2256 274.2256 64431.881 64431.881 21.663469 21.663469 4000 -13262.343 -13262.343 -13404.358 -13404.358 274.73782 274.73782 64445.054 64445.054 -145.69728 -145.69728 Loop time of 41.6445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.568 hours/ns, 24.013 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.667 | 40.667 | 40.667 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22416 | 0.22416 | 0.22416 | 0.0 | 0.54 Output | 0.030086 | 0.030086 | 0.030086 | 0.0 | 0.07 Modify | 0.67267 | 0.67267 | 0.67267 | 0.0 | 1.62 Other | | 0.05037 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6780 ave 6780 max 6780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546576 ave 546576 max 546576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546576 Ave neighs/atom = 136.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13262.343 -13262.343 -13404.358 -13404.358 274.73782 274.73782 64445.054 64445.054 -145.69728 -145.69728 5000 -13265.975 -13265.975 -13406.783 -13406.783 272.40269 272.40269 64407.872 64407.872 152.28548 152.28548 Loop time of 42.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.673 hours/ns, 23.796 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.726 | 40.726 | 40.726 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19474 | 0.19474 | 0.19474 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.79323 | 0.79323 | 0.79323 | 0.0 | 1.90 Other | | 0.1204 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546436 ave 546436 max 546436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546436 Ave neighs/atom = 136.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.658866836356, Press = -105.364248778334 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13244.4 -13244.4 -13395.193 -13395.193 291.72003 291.72003 64509.454 64509.454 -139.45078 -139.45078 6000 -13239.848 -13239.848 -13391.534 -13391.534 293.44738 293.44738 64525.54 64525.54 -55.889809 -55.889809 Loop time of 42.2034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.723 hours/ns, 23.695 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.038 | 41.038 | 41.038 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31523 | 0.31523 | 0.31523 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.76979 | 0.76979 | 0.76979 | 0.0 | 1.82 Other | | 0.08061 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546378 ave 546378 max 546378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546378 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.454286113594, Press = -18.6448479333527 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13239.848 -13239.848 -13391.534 -13391.534 293.44738 293.44738 64525.54 64525.54 -55.889809 -55.889809 7000 -13244.907 -13244.907 -13394.234 -13394.234 288.88344 288.88344 64416.297 64416.297 1246.3446 1246.3446 Loop time of 41.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.175 | 40.175 | 40.175 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 0.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.73715 | 0.73715 | 0.73715 | 0.0 | 1.79 Other | | 0.08042 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546320 ave 546320 max 546320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546320 Ave neighs/atom = 136.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.07903722684, Press = -15.0914399877976 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13244.907 -13244.907 -13394.234 -13394.234 288.88344 288.88344 64416.297 64416.297 1246.3446 1246.3446 8000 -13240.099 -13240.099 -13392.754 -13392.754 295.32273 295.32273 64394.86 64394.86 1719.8976 1719.8976 Loop time of 40.7321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.314 hours/ns, 24.551 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.84 | 39.84 | 39.84 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10407 | 0.10407 | 0.10407 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.72705 | 0.72705 | 0.72705 | 0.0 | 1.78 Other | | 0.06048 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546612 ave 546612 max 546612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546612 Ave neighs/atom = 136.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976454164975, Press = 7.63360651466737 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13240.099 -13240.099 -13392.754 -13392.754 295.32273 295.32273 64394.86 64394.86 1719.8976 1719.8976 9000 -13244.713 -13244.713 -13397.024 -13397.024 294.65493 294.65493 64490.104 64490.104 5.2969451 5.2969451 Loop time of 41.6698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.575 hours/ns, 23.998 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.747 | 40.747 | 40.747 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16526 | 0.16526 | 0.16526 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.67723 | 0.67723 | 0.67723 | 0.0 | 1.63 Other | | 0.08043 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6867 ave 6867 max 6867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546688 ave 546688 max 546688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546688 Ave neighs/atom = 136.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826209758752, Press = 5.79064911550099 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13244.713 -13244.713 -13397.024 -13397.024 294.65493 294.65493 64490.104 64490.104 5.2969451 5.2969451 10000 -13243.209 -13243.209 -13393.584 -13393.584 290.90929 272.41635 64380.213 64380.213 712.03565 712.03565 Loop time of 41.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.608 hours/ns, 23.929 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.869 | 40.869 | 40.869 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22404 | 0.22404 | 0.22404 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.67683 | 0.67683 | 0.67683 | 0.0 | 1.62 Other | | 0.02022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6749 ave 6749 max 6749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546552 ave 546552 max 546552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546552 Ave neighs/atom = 136.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587292995561, Press = 3.61376391297526 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13264.384 -13264.384 -13405.199 -13405.199 272.41635 272.41635 64380.213 64380.213 712.03565 712.03565 11000 -13262.099 -13262.099 -13402.271 -13402.271 271.17269 271.17269 64484.771 64484.771 -510.35323 -510.35323 Loop time of 41.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.092 ns/day, 11.472 hours/ns, 24.215 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.595 | 40.595 | 40.595 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074855 | 0.074855 | 0.074855 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.54716 | 0.54716 | 0.54716 | 0.0 | 1.32 Other | | 0.08024 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863 ave 6863 max 6863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546786 ave 546786 max 546786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546786 Ave neighs/atom = 136.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.584803437011, Press = 3.45582938646261 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13262.099 -13262.099 -13402.271 -13402.271 271.17269 271.17269 64484.771 64484.771 -510.35323 -510.35323 12000 -13262.155 -13262.155 -13401.257 -13401.257 269.10255 269.10255 64420.315 64420.315 414.16646 414.16646 Loop time of 41.1989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.272 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.136 | 40.136 | 40.136 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28939 | 0.28939 | 0.28939 | 0.0 | 0.70 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.64284 | 0.64284 | 0.64284 | 0.0 | 1.56 Other | | 0.1303 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546406 ave 546406 max 546406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546406 Ave neighs/atom = 136.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.638796255151, Press = -1.49134255587849 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13262.155 -13262.155 -13401.257 -13401.257 269.10255 269.10255 64420.315 64420.315 414.16646 414.16646 13000 -13265.843 -13265.843 -13407.311 -13407.311 273.68054 273.68054 64418.549 64418.549 0.61560869 0.61560869 Loop time of 41.5847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.047 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.496 | 40.496 | 40.496 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27513 | 0.27513 | 0.27513 | 0.0 | 0.66 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.7927 | 0.7927 | 0.7927 | 0.0 | 1.91 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546678 ave 546678 max 546678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546678 Ave neighs/atom = 136.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497667950718, Press = 3.96696549080399 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13265.843 -13265.843 -13407.311 -13407.311 273.68054 273.68054 64418.549 64418.549 0.61560869 0.61560869 14000 -13257.285 -13257.285 -13399.527 -13399.527 275.17549 275.17549 64574.241 64574.241 -1535.0141 -1535.0141 Loop time of 40.8814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.914 | 39.914 | 39.914 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18407 | 0.18407 | 0.18407 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.71316 | 0.71316 | 0.71316 | 0.0 | 1.74 Other | | 0.07016 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6749 ave 6749 max 6749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546684 ave 546684 max 546684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546684 Ave neighs/atom = 136.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.525241690339, Press = -1.31338833375814 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_ Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13200.191 -13200.191 -13374.994 -13374.994 338.1694 338.1694 64604.448 64604.448 671.67095 671.67095 15000 -13198.13 -13198.13 -13368.23 -13368.23 329.07049 329.07049 64684.923 64684.923 28.151073 28.151073 Loop time of 40.1821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.162 hours/ns, 24.887 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.107 | 39.107 | 39.107 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16477 | 0.16477 | 0.16477 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.74217 | 0.74217 | 0.74217 | 0.0 | 1.85 Other | | 0.168 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546130 ave 546130 max 546130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546130 Ave neighs/atom = 136.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282032303879, Press = -2.36729760846758 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13198.13 -13198.13 -13368.23 -13368.23 329.07049 329.07049 64684.923 64684.923 28.151073 28.151073 16000 -13200.739 -13200.739 -13372.656 -13372.656 332.58594 332.58594 64765.94 64765.94 -1371.7303 -1371.7303 Loop time of 40.4896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.134 ns/day, 11.247 hours/ns, 24.698 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.643 | 39.643 | 39.643 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073274 | 0.073274 | 0.073274 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.75297 | 0.75297 | 0.75297 | 0.0 | 1.86 Other | | 0.0202 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6695 ave 6695 max 6695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545896 ave 545896 max 545896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545896 Ave neighs/atom = 136.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.159033055885, Press = 0.42053910450869 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13200.739 -13200.739 -13372.656 -13372.656 332.58594 332.58594 64765.94 64765.94 -1371.7303 -1371.7303 17000 -13198.668 -13198.668 -13371.093 -13371.093 333.56719 333.56719 64736.517 64736.517 -822.5876 -822.5876 Loop time of 42.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.858 hours/ns, 23.425 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.667 | 41.667 | 41.667 | 0.0 | 97.60 Neigh | 0.07737 | 0.07737 | 0.07737 | 0.0 | 0.18 Comm | 0.26869 | 0.26869 | 0.26869 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57649 | 0.57649 | 0.57649 | 0.0 | 1.35 Other | | 0.1004 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546344 ave 546344 max 546344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546344 Ave neighs/atom = 136.586 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.145106698287, Press = 3.56402975086981 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13198.668 -13198.668 -13371.093 -13371.093 333.56719 333.56719 64736.517 64736.517 -822.5876 -822.5876 18000 -13199.71 -13199.71 -13371.557 -13371.557 332.44865 332.44865 64674.385 64674.385 -33.749298 -33.749298 Loop time of 34.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.535 ns/day, 9.469 hours/ns, 29.336 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.46 | 33.46 | 33.46 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40743 | 0.40743 | 0.40743 | 0.0 | 1.20 Other | | 0.07026 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6733 ave 6733 max 6733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545922 ave 545922 max 545922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545922 Ave neighs/atom = 136.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.251590929614, Press = 2.63950018368079 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13199.71 -13199.71 -13371.557 -13371.557 332.44865 332.44865 64674.385 64674.385 -33.749298 -33.749298 19000 -13202.431 -13202.431 -13372.962 -13372.962 329.90459 329.90459 64629.471 64629.471 433.75327 433.75327 Loop time of 31.6427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.790 hours/ns, 31.603 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.101 | 31.101 | 31.101 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084124 | 0.084124 | 0.084124 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.37684 | 0.37684 | 0.37684 | 0.0 | 1.19 Other | | 0.0804 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546050 ave 546050 max 546050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546050 Ave neighs/atom = 136.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.311403678223, Press = 2.21112177940976 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13202.431 -13202.431 -13372.962 -13372.962 329.90459 329.90459 64629.471 64629.471 433.75327 433.75327 20000 -13198.021 -13198.021 -13371.774 -13371.774 336.1379 336.1379 64639.757 64639.757 436.24425 436.24425 Loop time of 30.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.376 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.236 | 30.236 | 30.236 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44649 | 0.44649 | 0.44649 | 0.0 | 1.45 Other | | 0.04046 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6737 ave 6737 max 6737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546152 ave 546152 max 546152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546152 Ave neighs/atom = 136.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286636862809, Press = 1.66952095186594 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13198.021 -13198.021 -13371.774 -13371.774 336.1379 336.1379 64639.757 64639.757 436.24425 436.24425 21000 -13199.313 -13199.313 -13372.821 -13372.821 335.6647 335.6647 64582.037 64582.037 1123.5497 1123.5497 Loop time of 28.3616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.878 hours/ns, 35.259 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.755 | 27.755 | 27.755 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096636 | 0.096636 | 0.096636 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43968 | 0.43968 | 0.43968 | 0.0 | 1.55 Other | | 0.07034 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546144 ave 546144 max 546144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546144 Ave neighs/atom = 136.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139928162631, Press = 0.998562972429852 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13199.313 -13199.313 -13372.821 -13372.821 335.6647 335.6647 64582.037 64582.037 1123.5497 1123.5497 22000 -13199.608 -13199.608 -13369.744 -13369.744 329.13895 329.13895 64623.67 64623.67 757.8482 757.8482 Loop time of 27.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.302 | 27.302 | 27.302 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083705 | 0.083705 | 0.083705 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50635 | 0.50635 | 0.50635 | 0.0 | 1.81 Other | | 0.1003 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6786 ave 6786 max 6786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546260 ave 546260 max 546260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546260 Ave neighs/atom = 136.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08072339019, Press = -3.45979980663361 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13199.608 -13199.608 -13369.744 -13369.744 329.13895 329.13895 64623.67 64623.67 757.8482 757.8482 23000 -13204.425 -13204.425 -13372.537 -13372.537 325.22428 325.22428 64695.856 64695.856 -527.36942 -527.36942 Loop time of 27.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.713 hours/ns, 36.015 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.192 | 27.192 | 27.192 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40801 | 0.40801 | 0.40801 | 0.0 | 1.47 Other | | 0.04052 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6848 ave 6848 max 6848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546168 ave 546168 max 546168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546168 Ave neighs/atom = 136.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97313054625, Press = 0.260472672945078 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13204.425 -13204.425 -13372.537 -13372.537 325.22428 325.22428 64695.856 64695.856 -527.36942 -527.36942 24000 -13198.21 -13198.21 -13372.913 -13372.913 337.97555 337.97555 64719.412 64719.412 -798.47484 -798.47484 Loop time of 25.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.054 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.032 | 25.032 | 25.032 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082798 | 0.082798 | 0.082798 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41095 | 0.41095 | 0.41095 | 0.0 | 1.60 Other | | 0.07998 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6621 ave 6621 max 6621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545910 ave 545910 max 545910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545910 Ave neighs/atom = 136.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936820320878, Press = 1.34480936721418 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13198.21 -13198.21 -13372.913 -13372.913 337.97555 337.97555 64719.412 64719.412 -798.47484 -798.47484 25000 -13200.79 -13200.79 -13370.507 -13370.507 328.32971 328.32971 64669.979 64669.979 79.732142 79.732142 Loop time of 25.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.657 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.399 | 25.399 | 25.399 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064106 | 0.064106 | 0.064106 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34539 | 0.34539 | 0.34539 | 0.0 | 1.34 Other | | 0.06031 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6839 ave 6839 max 6839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545916 ave 545916 max 545916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545916 Ave neighs/atom = 136.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833149886176, Press = 2.15149060403731 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13200.79 -13200.79 -13370.507 -13370.507 328.32971 328.32971 64669.979 64669.979 79.732142 79.732142 26000 -13200.189 -13200.189 -13373.778 -13373.778 335.8186 335.8186 64613.247 64613.247 671.51249 671.51249 Loop time of 29.2273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.215 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.786 | 28.786 | 28.786 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29784 | 0.29784 | 0.29784 | 0.0 | 1.02 Other | | 0.04015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6605 ave 6605 max 6605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546038 ave 546038 max 546038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546038 Ave neighs/atom = 136.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817785738892, Press = 1.45186675647668 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13200.189 -13200.189 -13373.778 -13373.778 335.8186 335.8186 64613.247 64613.247 671.51249 671.51249 27000 -13194.476 -13194.476 -13369.509 -13369.509 338.61296 338.61296 64624.352 64624.352 857.58884 857.58884 Loop time of 27.4005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.496 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.88 | 26.88 | 26.88 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084437 | 0.084437 | 0.084437 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 1.37 Other | | 0.06029 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546138 ave 546138 max 546138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546138 Ave neighs/atom = 136.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822613517858, Press = 0.017313180807034 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13194.476 -13194.476 -13369.509 -13369.509 338.61296 338.61296 64624.352 64624.352 857.58884 857.58884 28000 -13199.226 -13199.226 -13373.717 -13373.717 337.56584 337.56584 64698.237 64698.237 -557.78399 -557.78399 Loop time of 27.0191 on 1 procs for 1000 steps with 4000 atoms Performance: 3.198 ns/day, 7.505 hours/ns, 37.011 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.452 | 26.452 | 26.452 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082776 | 0.082776 | 0.082776 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40437 | 0.40437 | 0.40437 | 0.0 | 1.50 Other | | 0.08022 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6655 ave 6655 max 6655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546212 ave 546212 max 546212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546212 Ave neighs/atom = 136.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928345805972, Press = -1.42790846766806 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13199.226 -13199.226 -13373.717 -13373.717 337.56584 337.56584 64698.237 64698.237 -557.78399 -557.78399 29000 -13203.641 -13203.641 -13375.321 -13375.321 332.12555 332.12555 64756.6 64756.6 -1507.4286 -1507.4286 Loop time of 27.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.105 ns/day, 7.728 hours/ns, 35.943 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.296 | 27.296 | 27.296 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2751 | 0.2751 | 0.2751 | 0.0 | 0.99 Other | | 0.08017 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545900 ave 545900 max 545900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545900 Ave neighs/atom = 136.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943861252682, Press = 0.365090454379313 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13203.641 -13203.641 -13375.321 -13375.321 332.12555 332.12555 64756.6 64756.6 -1507.4286 -1507.4286 30000 -13197.032 -13197.032 -13370.987 -13370.987 336.5269 336.5269 64693.059 64693.059 -223.7159 -223.7159 Loop time of 26.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.571 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.066 | 26.066 | 26.066 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40606 | 0.40606 | 0.40606 | 0.0 | 1.53 Other | | 0.02011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545828 ave 545828 max 545828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545828 Ave neighs/atom = 136.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891050641888, Press = 1.4141096862613 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13197.032 -13197.032 -13370.987 -13370.987 336.5269 336.5269 64693.059 64693.059 -223.7159 -223.7159 31000 -13199.019 -13199.019 -13373.715 -13373.715 337.96203 337.96203 64670.5 64670.5 -143.18278 -143.18278 Loop time of 25.8651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.662 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.195 | 25.195 | 25.195 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44559 | 0.44559 | 0.44559 | 0.0 | 1.72 Other | | 0.1003 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6779 ave 6779 max 6779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545924 ave 545924 max 545924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545924 Ave neighs/atom = 136.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84453554852, Press = 0.923050172436306 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13199.019 -13199.019 -13373.715 -13373.715 337.96203 337.96203 64670.5 64670.5 -143.18278 -143.18278 32000 -13192.591 -13192.591 -13369.891 -13369.891 342.9996 342.9996 64704.59 64704.59 -227.9286 -227.9286 Loop time of 26.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.341 hours/ns, 37.839 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.929 | 25.929 | 25.929 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043391 | 0.043391 | 0.043391 | 0.0 | 0.16 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.43532 | 0.43532 | 0.43532 | 0.0 | 1.65 Other | | 0.02012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6698 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546140 ave 546140 max 546140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546140 Ave neighs/atom = 136.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920598288241, Press = 0.00838890194389718 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13192.591 -13192.591 -13369.891 -13369.891 342.9996 342.9996 64704.59 64704.59 -227.9286 -227.9286 33000 -13197.521 -13197.521 -13372.738 -13372.738 338.96972 338.96972 64691.059 64691.059 -288.55628 -288.55628 Loop time of 24.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.114 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.316 | 24.316 | 24.316 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43851 | 0.43851 | 0.43851 | 0.0 | 1.76 Other | | 0.05027 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545970 ave 545970 max 545970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545970 Ave neighs/atom = 136.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933217101248, Press = 0.507703257554587 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13197.521 -13197.521 -13372.738 -13372.738 338.96972 338.96972 64691.059 64691.059 -288.55628 -288.55628 34000 -13205.116 -13205.116 -13374.067 -13374.067 326.84579 326.84579 64668.581 64668.581 -262.99443 -262.99443 Loop time of 24.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.207 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.444 | 24.444 | 24.444 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28413 | 0.28413 | 0.28413 | 0.0 | 1.14 Other | | 0.03995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6697 ave 6697 max 6697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545846 ave 545846 max 545846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545846 Ave neighs/atom = 136.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902147324315, Press = 0.68293437061351 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13205.116 -13205.116 -13374.067 -13374.067 326.84579 326.84579 64668.581 64668.581 -262.99443 -262.99443 35000 -13198.874 -13198.874 -13370.562 -13370.562 332.1428 332.1428 64654.283 64654.283 287.02025 287.02025 Loop time of 23.8613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.621 ns/day, 6.628 hours/ns, 41.909 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49617 | 0.49617 | 0.49617 | 0.0 | 2.08 Other | | 0.1003 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545966 ave 545966 max 545966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545966 Ave neighs/atom = 136.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856984295738, Press = 1.66985366180592 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13198.874 -13198.874 -13370.562 -13370.562 332.1428 332.1428 64654.283 64654.283 287.02025 287.02025 36000 -13199.292 -13199.292 -13372.072 -13372.072 334.2535 334.2535 64582.332 64582.332 1209.8255 1209.8255 Loop time of 24.092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.507 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.581 | 23.581 | 23.581 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36546 | 0.36546 | 0.36546 | 0.0 | 1.52 Other | | 0.02031 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6704 ave 6704 max 6704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546086 ave 546086 max 546086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546086 Ave neighs/atom = 136.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879079699977, Press = 0.616343049833484 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13199.292 -13199.292 -13372.072 -13372.072 334.2535 334.2535 64582.332 64582.332 1209.8255 1209.8255 37000 -13198.763 -13198.763 -13373.582 -13373.582 338.1995 338.1995 64608.105 64608.105 773.99381 773.99381 Loop time of 23.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.145 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.107 | 23.107 | 23.107 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084538 | 0.084538 | 0.084538 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47598 | 0.47598 | 0.47598 | 0.0 | 2.01 Other | | 0.06054 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546278 ave 546278 max 546278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546278 Ave neighs/atom = 136.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881036392643, Press = -0.468128308383868 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13198.763 -13198.763 -13373.582 -13373.582 338.1995 338.1995 64608.105 64608.105 773.99381 773.99381 38000 -13203.826 -13203.826 -13373.774 -13373.774 328.7759 328.7759 64671.498 64671.498 -254.59448 -254.59448 Loop time of 24.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.319 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.673 | 23.673 | 23.673 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36395 | 0.36395 | 0.36395 | 0.0 | 1.50 Other | | 0.04022 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6787 ave 6787 max 6787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546304 ave 546304 max 546304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546304 Ave neighs/atom = 136.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866092012151, Press = -0.494324854267188 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13203.826 -13203.826 -13373.774 -13373.774 328.7759 328.7759 64671.498 64671.498 -254.59448 -254.59448 39000 -13198.871 -13198.871 -13371.589 -13371.589 334.13478 334.13478 64695.722 64695.722 -336.77187 -336.77187 Loop time of 21.5283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.451 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3159 | 0.3159 | 0.3159 | 0.0 | 1.47 Other | | 0.04031 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546014 ave 546014 max 546014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546014 Ave neighs/atom = 136.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834165095931, Press = 0.674176990235209 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13198.871 -13198.871 -13371.589 -13371.589 334.13478 334.13478 64695.722 64695.722 -336.77187 -336.77187 40000 -13193.222 -13193.222 -13366.967 -13366.967 336.12222 336.12222 64696.699 64696.699 76.05205 76.05205 Loop time of 21.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.525 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.312 | 21.312 | 21.312 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44882 | 0.44882 | 0.44882 | 0.0 | 2.04 Other | | 0.04012 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6694 ave 6694 max 6694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545986 ave 545986 max 545986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545986 Ave neighs/atom = 136.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897556895879, Press = 0.698151833560853 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13193.222 -13193.222 -13366.967 -13366.967 336.12222 336.12222 64696.699 64696.699 76.05205 76.05205 41000 -13199.294 -13199.294 -13370.153 -13370.153 330.53884 330.53884 64641.602 64641.602 511.29526 511.29526 Loop time of 23.713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.587 hours/ns, 42.171 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.22 | 23.22 | 23.22 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35883 | 0.35883 | 0.35883 | 0.0 | 1.51 Other | | 0.09033 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6723 ave 6723 max 6723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545964 ave 545964 max 545964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545964 Ave neighs/atom = 136.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931640452553, Press = 0.785079189234947 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13199.294 -13199.294 -13370.153 -13370.153 330.53884 330.53884 64641.602 64641.602 511.29526 511.29526 42000 -13198.051 -13198.051 -13372.995 -13372.995 338.44072 338.44072 64584.857 64584.857 1131.9021 1131.9021 Loop time of 22.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.442 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35536 | 0.35536 | 0.35536 | 0.0 | 1.61 Other | | 0.01987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546102 ave 546102 max 546102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546102 Ave neighs/atom = 136.525 Neighbor list builds = 0 Dangerous builds = 0 64671.708008749 LAMMPS calculation completed