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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000468969 secs Initial system volume: 43614.2071802368 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.207 43614.207 3457.8333 3457.8333 1000 -17506.639 -17506.639 -17655.193 -17655.193 287.38736 287.38736 44113.028 44113.028 -272.12417 -272.12417 Loop time of 19.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.272 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 | 18.612 | 18.612 | 18.612 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07891 | 0.07891 | 0.07891 | 0.0 | 0.41 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38069 | 0.38069 | 0.38069 | 0.0 | 1.99 Other | | 0.05946 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17506.639 -17506.639 -17655.193 -17655.193 287.38736 287.38736 44113.028 44113.028 -272.12417 -272.12417 2000 -17517.93 -17517.93 -17658.876 -17658.876 272.67015 272.67015 44124.207 44124.207 -1176.9633 -1176.9633 Loop time of 20.009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.977 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.594 | 19.594 | 19.594 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31694 | 0.31694 | 0.31694 | 0.0 | 1.58 Other | | 0.03958 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533426 ave 533426 max 533426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533426 Ave neighs/atom = 133.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.93 -17517.93 -17658.876 -17658.876 272.67015 272.67015 44124.207 44124.207 -1176.9633 -1176.9633 3000 -17512.208 -17512.208 -17655.61 -17655.61 277.42078 277.42078 44101.582 44101.582 81.702158 81.702158 Loop time of 20.4864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.813 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 | 20.013 | 20.013 | 20.013 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098842 | 0.098842 | 0.098842 | 0.0 | 0.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35457 | 0.35457 | 0.35457 | 0.0 | 1.73 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534190 ave 534190 max 534190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534190 Ave neighs/atom = 133.548 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17512.208 -17512.208 -17655.61 -17655.61 277.42078 277.42078 44101.582 44101.582 81.702158 81.702158 4000 -17515.602 -17515.602 -17655.752 -17655.752 271.12931 271.12931 44090.843 44090.843 400.79227 400.79227 Loop time of 19.0266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.558 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 | 18.611 | 18.611 | 18.611 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05856 | 0.05856 | 0.05856 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3371 | 0.3371 | 0.3371 | 0.0 | 1.77 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534032 ave 534032 max 534032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534032 Ave neighs/atom = 133.508 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17515.602 -17515.602 -17655.752 -17655.752 271.12931 271.12931 44090.843 44090.843 400.79227 400.79227 5000 -17516.177 -17516.177 -17653.979 -17653.979 266.58599 266.58599 44094.412 44094.412 394.27755 394.27755 Loop time of 20.394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.034 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.816 | 19.816 | 19.816 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15951 | 0.15951 | 0.15951 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35849 | 0.35849 | 0.35849 | 0.0 | 1.76 Other | | 0.05982 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533764 ave 533764 max 533764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533764 Ave neighs/atom = 133.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.411343044187, Press = -17.0208815388348 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17516.177 -17516.177 -17653.979 -17653.979 266.58599 266.58599 44094.412 44094.412 394.27755 394.27755 6000 -17511.801 -17511.801 -17655.839 -17655.839 278.6519 278.6519 44092.634 44092.634 463.27573 463.27573 Loop time of 20.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.206 ns/day, 5.706 hours/ns, 48.685 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 | 20 | 20 | 20 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078784 | 0.078784 | 0.078784 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42192 | 0.42192 | 0.42192 | 0.0 | 2.05 Other | | 0.03961 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533806 ave 533806 max 533806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533806 Ave neighs/atom = 133.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.653075639876, Press = -20.0659879228235 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17511.801 -17511.801 -17655.839 -17655.839 278.6519 278.6519 44092.634 44092.634 463.27573 463.27573 7000 -17516.845 -17516.845 -17658.231 -17658.231 273.52151 273.52151 44033.628 44033.628 2461.0454 2461.0454 Loop time of 18.1801 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.005 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.678 | 17.678 | 17.678 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078446 | 0.078446 | 0.078446 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38443 | 0.38443 | 0.38443 | 0.0 | 2.11 Other | | 0.03952 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533940 ave 533940 max 533940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533940 Ave neighs/atom = 133.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035074899195, Press = 17.5102818547376 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17516.845 -17516.845 -17658.231 -17658.231 273.52151 273.52151 44033.628 44033.628 2461.0454 2461.0454 8000 -17514.138 -17514.138 -17652.899 -17652.899 268.44086 268.44086 44127.848 44127.848 -801.64607 -801.64607 Loop time of 19.2682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.899 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059152 | 0.059152 | 0.059152 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44159 | 0.44159 | 0.44159 | 0.0 | 2.29 Other | | 0.03952 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534014 ave 534014 max 534014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534014 Ave neighs/atom = 133.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903894258434, Press = 18.5597602324974 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17514.138 -17514.138 -17652.899 -17652.899 268.44086 268.44086 44127.848 44127.848 -801.64607 -801.64607 9000 -17517.682 -17517.682 -17656.792 -17656.792 269.11707 269.11707 44131.203 44131.203 -1318.4076 -1318.4076 Loop time of 19.9057 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.529 hours/ns, 50.237 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.437 | 19.437 | 19.437 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13891 | 0.13891 | 0.13891 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27039 | 0.27039 | 0.27039 | 0.0 | 1.36 Other | | 0.05947 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533576 ave 533576 max 533576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533576 Ave neighs/atom = 133.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.582618042173, Press = -1.98469688867815 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17517.682 -17517.682 -17656.792 -17656.792 269.11707 269.11707 44131.203 44131.203 -1318.4076 -1318.4076 10000 -17512.456 -17512.456 -17656.203 -17656.203 278.08897 278.08897 44096.996 44096.996 197.90394 197.90394 Loop time of 19.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.252 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.02 | 19.02 | 19.02 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078871 | 0.078871 | 0.078871 | 0.0 | 0.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37311 | 0.37311 | 0.37311 | 0.0 | 1.91 Other | | 0.03966 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533850 ave 533850 max 533850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533850 Ave neighs/atom = 133.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.500353440866, Press = -4.82342677158353 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17512.456 -17512.456 -17656.203 -17656.203 278.08897 278.08897 44096.996 44096.996 197.90394 197.90394 11000 -17512.628 -17512.628 -17655.914 -17655.914 277.19538 277.19538 44073.898 44073.898 1133.3634 1133.3634 Loop time of 20.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.409 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099275 | 0.099275 | 0.099275 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 1.92 Other | | 0.08181 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533960 ave 533960 max 533960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533960 Ave neighs/atom = 133.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.591392048911, Press = 1.71101523468579 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17512.628 -17512.628 -17655.914 -17655.914 277.19538 277.19538 44073.898 44073.898 1133.3634 1133.3634 12000 -17515.773 -17515.773 -17657.514 -17657.514 274.20755 274.20755 44104.851 44104.851 -326.76639 -326.76639 Loop time of 18.0508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.014 hours/ns, 55.399 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.608 | 17.608 | 17.608 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038578 | 0.038578 | 0.038578 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36358 | 0.36358 | 0.36358 | 0.0 | 2.01 Other | | 0.04024 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533952 ave 533952 max 533952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533952 Ave neighs/atom = 133.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852147662646, Press = 5.84289041847228 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17515.773 -17515.773 -17657.514 -17657.514 274.20755 274.20755 44104.851 44104.851 -326.76639 -326.76639 13000 -17516.711 -17516.711 -17657.417 -17657.417 272.20572 272.20572 44172.343 44172.343 -2996.797 -2996.797 Loop time of 19.3111 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.784 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34203 | 0.34203 | 0.34203 | 0.0 | 1.77 Other | | 0.07958 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533896 ave 533896 max 533896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533896 Ave neighs/atom = 133.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.752982104943, Press = -2.52369436264774 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.711 -17516.711 -17657.417 -17657.417 272.20572 272.20572 44172.343 44172.343 -2996.797 -2996.797 14000 -17511.023 -17511.023 -17653.954 -17653.954 276.50915 276.50915 44096.431 44096.431 455.44605 455.44605 Loop time of 19.312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.781 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.753 | 18.753 | 18.753 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099251 | 0.099251 | 0.099251 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43961 | 0.43961 | 0.43961 | 0.0 | 2.28 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533766 ave 533766 max 533766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533766 Ave neighs/atom = 133.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764664486652, Press = -6.39947418763657 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17511.023 -17511.023 -17653.954 -17653.954 276.50915 276.50915 44096.431 44096.431 455.44605 455.44605 15000 -17514.775 -17514.775 -17655.297 -17655.297 271.84854 271.84854 44075.64 44075.64 1047.4405 1047.4405 Loop time of 18.8866 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.948 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.425 | 18.425 | 18.425 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099096 | 0.099096 | 0.099096 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3225 | 0.3225 | 0.3225 | 0.0 | 1.71 Other | | 0.03959 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533782 ave 533782 max 533782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533782 Ave neighs/atom = 133.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802169805476, Press = 1.1568042566388 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17514.775 -17514.775 -17655.297 -17655.297 271.84854 271.84854 44075.64 44075.64 1047.4405 1047.4405 16000 -17517.034 -17517.034 -17656.09 -17656.09 269.01431 269.01431 44096.677 44096.677 119.70243 119.70243 Loop time of 19.8317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.424 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.43 | 19.43 | 19.43 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058736 | 0.058736 | 0.058736 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30242 | 0.30242 | 0.30242 | 0.0 | 1.52 Other | | 0.04 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533926 ave 533926 max 533926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533926 Ave neighs/atom = 133.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814197599173, Press = 1.81268701982604 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17517.034 -17517.034 -17656.09 -17656.09 269.01431 269.01431 44096.677 44096.677 119.70243 119.70243 17000 -17511.116 -17511.116 -17652.693 -17652.693 273.89012 273.89012 44126.915 44126.915 -657.91272 -657.91272 Loop time of 20.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.827 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.531 | 19.531 | 19.531 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078756 | 0.078756 | 0.078756 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42058 | 0.42058 | 0.42058 | 0.0 | 2.10 Other | | 0.03929 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534122 ave 534122 max 534122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534122 Ave neighs/atom = 133.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953476506466, Press = -0.598336838189129 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17511.116 -17511.116 -17652.693 -17652.693 273.89012 273.89012 44126.915 44126.915 -657.91272 -657.91272 18000 -17517.521 -17517.521 -17656.084 -17656.084 268.05883 268.05883 44083.153 44083.153 640.31067 640.31067 Loop time of 19.322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.755 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 | 18.705 | 18.705 | 18.705 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.5075 | 0.5075 | 0.5075 | 0.0 | 2.63 Other | | 0.04986 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533706 ave 533706 max 533706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533706 Ave neighs/atom = 133.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.009969631758, Press = -3.35632836393972 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17517.521 -17517.521 -17656.084 -17656.084 268.05883 268.05883 44083.153 44083.153 640.31067 640.31067 19000 -17508.805 -17508.805 -17653.686 -17653.686 280.28334 280.28334 44069.708 44069.708 1627.8261 1627.8261 Loop time of 23.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.654 ns/day, 6.569 hours/ns, 42.286 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.062 | 23.062 | 23.062 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36673 | 0.36673 | 0.36673 | 0.0 | 1.55 Other | | 0.07005 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533864 ave 533864 max 533864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533864 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10965724686 Press = 2.01745461154384 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17473.523 -17473.523 -17637.813 -17637.813 317.82971 317.82971 44190.021 44190.021 -943.58865 -943.58865 20000 -17474.587 -17474.587 -17635.039 -17635.039 310.40442 310.40442 44166.138 44166.138 175.71477 175.71477 Loop time of 23.129 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.425 hours/ns, 43.236 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.325 | 22.325 | 22.325 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059142 | 0.059142 | 0.059142 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.66306 | 0.66306 | 0.66306 | 0.0 | 2.87 Other | | 0.0813 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532534 ave 532534 max 532534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532534 Ave neighs/atom = 133.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184575700889, Press = 3.76679119709832 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17474.587 -17474.587 -17635.039 -17635.039 310.40442 310.40442 44166.138 44166.138 175.71477 175.71477 21000 -17476.201 -17476.201 -17637.431 -17637.431 311.91077 311.91077 44116.909 44116.909 1985.858 1985.858 Loop time of 21.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.893 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079056 | 0.079056 | 0.079056 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37305 | 0.37305 | 0.37305 | 0.0 | 1.71 Other | | 0.03017 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532364 ave 532364 max 532364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532364 Ave neighs/atom = 133.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971214970816, Press = 2.70465897251178 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17476.201 -17476.201 -17637.431 -17637.431 311.91077 311.91077 44116.909 44116.909 1985.858 1985.858 22000 -17468.507 -17468.507 -17633.47 -17633.47 319.13066 319.13066 44130.015 44130.015 1977.1929 1977.1929 Loop time of 22.0333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.120 hours/ns, 45.386 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.49 | 21.49 | 21.49 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07926 | 0.07926 | 0.07926 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4039 | 0.4039 | 0.4039 | 0.0 | 1.83 Other | | 0.06021 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533032 ave 533032 max 533032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533032 Ave neighs/atom = 133.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933342802535, Press = -2.71271998499383 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17468.507 -17468.507 -17633.47 -17633.47 319.13066 319.13066 44130.015 44130.015 1977.1929 1977.1929 23000 -17473.553 -17473.553 -17634.035 -17634.035 310.46401 310.46401 44200.549 44200.549 -1010.5777 -1010.5777 Loop time of 22.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.835 ns/day, 6.258 hours/ns, 44.391 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 | 21.945 | 21.945 | 21.945 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41253 | 0.41253 | 0.41253 | 0.0 | 1.83 Other | | 0.06027 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532552 ave 532552 max 532552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532552 Ave neighs/atom = 133.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023130211859, Press = -1.03060557977859 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17473.553 -17473.553 -17634.035 -17634.035 310.46401 310.46401 44200.549 44200.549 -1010.5777 -1010.5777 24000 -17466.829 -17466.829 -17628.648 -17628.648 313.04919 313.04919 44198.149 44198.149 -364.68159 -364.68159 Loop time of 23.254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.715 ns/day, 6.459 hours/ns, 43.003 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.756 | 22.756 | 22.756 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35818 | 0.35818 | 0.35818 | 0.0 | 1.54 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532244 ave 532244 max 532244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532244 Ave neighs/atom = 133.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.071709814138, Press = 1.21352903117917 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17466.829 -17466.829 -17628.648 -17628.648 313.04919 313.04919 44198.149 44198.149 -364.68159 -364.68159 25000 -17471.979 -17471.979 -17634.116 -17634.116 313.66348 313.66348 44192.233 44192.233 -660.4351 -660.4351 Loop time of 26.2358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.293 ns/day, 7.288 hours/ns, 38.116 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.632 | 25.632 | 25.632 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079362 | 0.079362 | 0.079362 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42459 | 0.42459 | 0.42459 | 0.0 | 1.62 Other | | 0.1002 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531756 ave 531756 max 531756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531756 Ave neighs/atom = 132.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.054145191584, Press = 1.93225862453363 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17471.979 -17471.979 -17634.116 -17634.116 313.66348 313.66348 44192.233 44192.233 -660.4351 -660.4351 26000 -17471.358 -17471.358 -17632.121 -17632.121 311.00835 311.00835 44156.514 44156.514 975.08651 975.08651 Loop time of 25.8722 on 1 procs for 1000 steps with 4000 atoms Performance: 3.339 ns/day, 7.187 hours/ns, 38.651 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.167 | 25.167 | 25.167 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15995 | 0.15995 | 0.15995 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4653 | 0.4653 | 0.4653 | 0.0 | 1.80 Other | | 0.0804 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532250 ave 532250 max 532250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532250 Ave neighs/atom = 133.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0046025615, Press = 2.8890874686682 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17471.358 -17471.358 -17632.121 -17632.121 311.00835 311.00835 44156.514 44156.514 975.08651 975.08651 27000 -17468.721 -17468.721 -17632.027 -17632.027 315.9266 315.9266 44116.064 44116.064 2657.9167 2657.9167 Loop time of 24.2221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.285 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.52 | 23.52 | 23.52 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.50161 | 0.50161 | 0.50161 | 0.0 | 2.07 Other | | 0.08036 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532392 ave 532392 max 532392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532392 Ave neighs/atom = 133.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975961582477, Press = 1.01290774355514 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17468.721 -17468.721 -17632.027 -17632.027 315.9266 315.9266 44116.064 44116.064 2657.9167 2657.9167 28000 -17471.201 -17471.201 -17634.364 -17634.364 315.64964 315.64964 44158.769 44158.769 604.2891 604.2891 Loop time of 24.8242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.283 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.097 | 24.097 | 24.097 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51462 | 0.51462 | 0.51462 | 0.0 | 2.07 Other | | 0.07206 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532668 ave 532668 max 532668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532668 Ave neighs/atom = 133.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.100878670012, Press = -2.45392229643031 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17471.201 -17471.201 -17634.364 -17634.364 315.64964 315.64964 44158.769 44158.769 604.2891 604.2891 29000 -17466.501 -17466.501 -17632.836 -17632.836 321.78598 321.78598 44211.181 44211.181 -1208.8449 -1208.8449 Loop time of 25.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.343 ns/day, 7.180 hours/ns, 38.687 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.244 | 25.244 | 25.244 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079459 | 0.079459 | 0.079459 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify |0 | 0.00 Modify | 0.5868 | 0.5868 | 0.5868 | 0.0 | 2.38 Other | | 0.0803 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533336 ave 533336 max 533336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533336 Ave neighs/atom = 133.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868741134006, Press = -0.334633861496754 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17489.708 -17489.708 -17640.512 -17640.512 291.73954 291.73954 44132.788 44132.788 767.53292 767.53292 30000 -17494.05 -17494.05 -17647.644 -17647.644 297.13757 297.13757 44118.66 44118.66 579.55105 579.55105 Loop time of 26.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.220 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.413 | 25.413 | 25.413 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47841 | 0.47841 | 0.47841 | 0.0 | 1.83 Other | | 0.09244 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533000 ave 533000 max 533000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533000 Ave neighs/atom = 133.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88792280028, Press = -0.90091193040829 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17494.05 -17494.05 -17647.644 -17647.644 297.13757 297.13757 44118.66 44118.66 579.55105 579.55105 31000 -17489.293 -17489.293 -17643.299 -17643.299 297.93514 297.93514 44117.043 44117.043 1086.2761 1086.2761 Loop time of 25.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.217 hours/ns, 38.488 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.387 | 25.387 | 25.387 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099927 | 0.099927 | 0.099927 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47442 | 0.47442 | 0.47442 | 0.0 | 1.83 Other | | 0.01999 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533362 ave 533362 max 533362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533362 Ave neighs/atom = 133.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979514568428, Press = -2.35827116337616 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17489.293 -17489.293 -17643.299 -17643.299 297.93514 297.93514 44117.043 44117.043 1086.2761 1086.2761 32000 -17493.787 -17493.787 -17643.367 -17643.367 289.37181 289.37181 44101.988 44101.988 1590.6416 1590.6416 Loop time of 25.55 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.097 hours/ns, 39.139 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.864 | 24.864 | 24.864 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.63 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.46549 | 0.46549 | 0.46549 | 0.0 | 1.82 Other | | 0.06013 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533112 ave 533112 max 533112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533112 Ave neighs/atom = 133.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986968325266, Press = -1.87378908811917 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17493.787 -17493.787 -17643.367 -17643.367 289.37181 289.37181 44101.988 44101.988 1590.6416 1590.6416 33000 -17493.861 -17493.861 -17647.062 -17647.062 296.37825 296.37825 44118.101 44118.101 628.06444 628.06444 Loop time of 25.3038 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.029 hours/ns, 39.520 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.497 | 24.497 | 24.497 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61666 | 0.61666 | 0.61666 | 0.0 | 2.44 Other | | 0.03986 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533154 ave 533154 max 533154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533154 Ave neighs/atom = 133.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.036321171361, Press = -1.10841908941576 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17493.861 -17493.861 -17647.062 -17647.062 296.37825 296.37825 44118.101 44118.101 628.06444 628.06444 34000 -17493.936 -17493.936 -17644.142 -17644.142 290.58471 290.58471 44124.009 44124.009 601.39038 601.39038 Loop time of 24.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.113 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.155 | 24.155 | 24.155 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13995 | 0.13995 | 0.13995 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5746 | 0.5746 | 0.5746 | 0.0 | 2.30 Other | | 0.06012 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 533132 ave 533132 max 533132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533132 Ave neighs/atom = 133.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032503795859, Press = -0.329397936982032 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17493.936 -17493.936 -17644.142 -17644.142 290.58471 290.58471 44124.009 44124.009 601.39038 601.39038 35000 -17498.259 -17498.259 -17647.067 -17647.067 287.87839 287.87839 44123.52 44123.52 296.63178 296.63178 Loop time of 24.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.524 ns/day, 6.811 hours/ns, 40.782 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.782 | 23.782 | 23.782 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079778 | 0.079778 | 0.079778 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57868 | 0.57868 | 0.57868 | 0.0 | 2.36 Other | | 0.08006 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533016 ave 533016 max 533016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533016 Ave neighs/atom = 133.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031614372595, Press = -0.331426459388771 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17498.259 -17498.259 -17647.067 -17647.067 287.87839 287.87839 44123.52 44123.52 296.63178 296.63178 36000 -17492.591 -17492.591 -17643.745 -17643.745 292.41773 292.41773 44142.647 44142.647 3.7472822 3.7472822 Loop time of 24.8933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.915 hours/ns, 40.171 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.278 | 24.278 | 24.278 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4752 | 0.4752 | 0.4752 | 0.0 | 1.91 Other | | 0.02006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533324 ave 533324 max 533324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533324 Ave neighs/atom = 133.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991767007681, Press = -1.05787481918741 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17492.591 -17492.591 -17643.745 -17643.745 292.41773 292.41773 44142.647 44142.647 3.7472822 3.7472822 37000 -17500.383 -17500.383 -17650.039 -17650.039 289.52015 289.52015 44135.592 44135.592 -513.14246 -513.14246 Loop time of 23.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 3.604 ns/day, 6.660 hours/ns, 41.709 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.511 | 23.511 | 23.511 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26334 | 0.26334 | 0.26334 | 0.0 | 1.10 Other | | 0.09012 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533042 ave 533042 max 533042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533042 Ave neighs/atom = 133.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958858954733, Press = -1.84949338202167 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17500.383 -17500.383 -17650.039 -17650.039 289.52015 289.52015 44135.592 44135.592 -513.14246 -513.14246 38000 -17493.669 -17493.669 -17644.129 -17644.129 291.07564 291.07564 44145.013 44145.013 -217.22936 -217.22936 Loop time of 25.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.792 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.567 | 24.567 | 24.567 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4113 | 0.4113 | 0.4113 | 0.0 | 1.64 Other | | 0.02011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533414 ave 533414 max 533414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533414 Ave neighs/atom = 133.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920849237784, Press = -2.0196341232141 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17493.669 -17493.669 -17644.129 -17644.129 291.07564 291.07564 44145.013 44145.013 -217.22936 -217.22936 39000 -17491.224 -17491.224 -17642.706 -17642.706 293.05046 293.05046 44153.055 44153.055 -335.96492 -335.96492 Loop time of 24.351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.548 ns/day, 6.764 hours/ns, 41.066 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.605 | 23.605 | 23.605 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.58542 | 0.58542 | 0.58542 | 0.0 | 2.40 Other | | 0.06016 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532886 ave 532886 max 532886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532886 Ave neighs/atom = 133.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933648556021, Press = -1.72994057248198 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17491.224 -17491.224 -17642.706 -17642.706 293.05046 293.05046 44153.055 44153.055 -335.96492 -335.96492 40000 -17497.087 -17497.087 -17644.78 -17644.78 285.72146 285.72146 44139.833 44139.833 -132.20358 -132.20358 Loop time of 24.4545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.533 ns/day, 6.793 hours/ns, 40.892 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.964 | 23.964 | 23.964 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059723 | 0.059723 | 0.059723 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39128 | 0.39128 | 0.39128 | 0.0 | 1.60 Other | | 0.03995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532954 ave 532954 max 532954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532954 Ave neighs/atom = 133.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920849112535, Press = -1.07807257436794 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17497.087 -17497.087 -17644.78 -17644.78 285.72146 285.72146 44139.833 44139.833 -132.20358 -132.20358 41000 -17492.21 -17492.21 -17644.196 -17644.196 294.02888 294.02888 44140.118 44140.118 45.073471 45.073471 Loop time of 24.1506 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.708 hours/ns, 41.407 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.698 | 23.698 | 23.698 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31264 | 0.31264 | 0.31264 | 0.0 | 1.29 Other | | 0.01994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histo 0 Nghost: 5841 ave 5841 max 5841 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: 532056 ave 532056 max 532056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532056 Ave neighs/atom = 133.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.998597529854, Press = 1.82086549488544 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17475.687 -17475.687 -17634.09 -17634.09 306.44237 306.44237 44196.43 44196.43 -957.30262 -957.30262 42000 -17472.072 -17472.072 -17634.3 -17634.3 313.84115 313.84115 44151.508 44151.508 992.97034 992.97034 Loop time of 23.101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.288 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.464 | 22.464 | 22.464 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1767 | 0.1767 | 0.1767 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42029 | 0.42029 | 0.42029 | 0.0 | 1.82 Other | | 0.04039 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532380 ave 532380 max 532380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532380 Ave neighs/atom = 133.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989754883541, Press = 1.49564147996812 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17472.072 -17472.072 -17634.3 -17634.3 313.84115 313.84115 44151.508 44151.508 992.97034 992.97034 43000 -17474.198 -17474.198 -17637.328 -17637.328 315.58577 315.58577 44131.399 44131.399 1457.5585 1457.5585 Loop time of 23.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.570 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.022 | 23.022 | 23.022 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079566 | 0.079566 | 0.079566 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32835 | 0.32835 | 0.32835 | 0.0 | 1.40 Other | | 0.06022 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532676 ave 532676 max 532676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532676 Ave neighs/atom = 133.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953496850142, Press = 0.351672158653887 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17474.198 -17474.198 -17637.328 -17637.328 315.58577 31517646.995 293.19556 293.19556 44144.01 44144.01 -453.15323 -453.15323 44000 -17498.196 -17498.196 -17650.195 -17650.195 294.05167 294.05167 44155.01 44155.01 -1253.5465 -1253.5465 Loop time of 23.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.592 hours/ns, 42.138 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 | 23.077 | 23.077 | 23.077 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47409 | 0.47409 | 0.47409 | 0.0 | 2.00 Other | | 0.08016 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533478 ave 533478 max 533478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533478 Ave neighs/atom = 133.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020794698884, Press = -1.60202164558823 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17498.196 -17498.196 -17650.195 -17650.195 294.05167 294.05167 44155.01 44155.01 -1253.5465 -1253.5465 45000 -17492.795 -17492.795 -17643.585 -17643.585 291.71305 291.71305 44160.195 44160.195 -759.77549 -759.77549 Loop time of 23.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.537 hours/ns, 42.495 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.862 | 22.862 | 22.862 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45123 | 0.45123 | 0.45123 | 0.0 | 1.92 Other | | 0.04833 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533420 ave 533420 max 533420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533420 Ave neighs/atom = 133.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980834392397, Press = -1.64087388667643 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17492.795 -17492.795 -17643.585 -17643.585 291.71305 291.71305 44160.195 44160.195 -759.77549 -759.77549 46000 -17500.085 -17500.085 -17647.709 -17647.709 285.58751 285.58751 44144.082 44144.082 -576.84655 -576.84655 Loop time of 22.3062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.196 hours/ns, 44.831 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.54 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.5146 | 0.5146 | 0.5146 | 0.0 | 2.31 Other | | 0.05987 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533002 ave 533002 max 533002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533002 Ave neighs/atom = 133.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.959576356046, Press = -1.60002797998911 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17500.085 -17500.085 -17647.709 -17647.709 285.58751 285.58751 44144.082 44144.082 -576.84655 -576.84655 47000 -17491.147 -17491.147 -17643.315 -17643.315 294.3783 294.3783 44151.838 44151.838 -299.29746 -299.29746 Loop time of 22.3714 on 1 procs for 1000 steps with 4000 atoms Performance: 3.862 ns/day, 6.214 hours/ns, 44.700 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42239 | 0.42239 | 0.42239 | 0.0 | 1.89 Other | | 0.0598 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533372 ave 533372 max 533372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533372 Ave neighs/atom = 133.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940111747805, Press = -0.808030667440973 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17491.147 -17491.147 -17643.315 -17643.315 294.3783 294.3783 44151.838 44151.838 -299.29746 -299.29746 48000 -17488.264 -17488.264 -17642.021 -17642.021 297.45305 297.45305 44154.262 44154.262 -227.71599 -227.71599 Loop time of 21.9095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.086 hours/ns, 45.642 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.294 | 21.294 | 21.294 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34343 | 0.34343 | 0.34343 | 0.0 | 1.57 Other | | 0.1001 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533170 ave 533170 max 533170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533170 Ave neighs/atom = 133.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951057508471, Press = -0.581124078136986 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17488.264 -17488.264 -17642.021 -17642.021 297.45305 297.45305 44154.262 44154.262 -227.71599 -227.71599 49000 -17495.227 -17495.227 -17647.533 -17647.533 294.64644 294.64644 44142.606 44142.606 -389.24658 -389.24658 Loop time of 22.3572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.728 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 | 21.743 | 21.743 | 21.743 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079997 | 0.079997 | 0.079997 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.454 | 0.454 | 0.454 | 0.0 | 2.03 Other | | 0.07993 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533150 ave 533150 max 533150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533150 Ave neighs/atom = 133.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989842133606, Press = -0.384349063068076 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17495.227 -17495.227 -17647.533 -17647.533 294.64644 294.64644 44142.606 44142.606 -389.24658 -389.24658 50000 -17490.944 -17490.944 -17645.254 -17645.254 298.52405 298.52405 44155.847 44155.847 -656.87174 -656.87174 Loop time of 22.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.285 hours/ns, 44.197 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.142 | 22.142 | 22.142 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3439 | 0.3439 | 0.3439 | 0.0 | 1.52 Other | | 0.04002 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533300 ave 533300 max 533300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533300 Ave neighs/atom = 133.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023060098432, Press = -0.473763083882516 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17490.944 -17490.944 -17645.254 -17645.254 298.52405 298.52405 44155.847 44155.847 -656.87174 -656.87174 51000 -17493.667 -17493.667 -17645.539 -17645.539 293.80715 293.80715 44156.34 44156.34 -767.79065 -767.79065 Loop time of 21.8024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.866 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.236 | 21.236 | 21.236 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079997 | 0.079997 | 0.079997 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38634 | 0.38634 | 0.38634 | 0.0 | 1.77 Other | | 0.1001 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533248 ave 533248 max 533248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533248 Ave neighs/atom = 133.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.038856804821, Press = -0.608395736910877 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17493.667 -17493.667 -17645.539 -17645.539 293.80715 293.80715 44156.34 44156.34 -767.79065 -767.79065 52000 -17492.168 -17492.168 -17642.719 -17642.719 291.25209 291.25209 44158.405 44158.405 -562.91117 -562.91117 Loop time of 25.6606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.128 hours/ns, 38.970 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.115 | 25.115 | 25.115 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36453 | 0.36453 | 0.36453 | 0.0 | 1.42 Other | | 0.06007 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533238 ave 533238 max 533238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533238 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041678681017, Press = -0.719434641952617 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17492.168 -17492.168 -17642.719 -17642.719 291.25209 291.25209 44158.405 44158.405 -562.91117 -562.91117 53000 -17495.969 -17495.969 -17645.456 -17645.456 289.19183 289.19183 44148.949 44148.949 -531.04258 -531.04258 Loop time of 24.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 3.468 ns/day, 6.920 hours/ns, 40.143 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48244 | 0.48244 | 0.48244 | 0.0 | 1.94 Other | | 0.0602 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532926 ave 532926 max 532926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532926 Ave neighs/atom = 133.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045977119599, Press = -1.01269813511414 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17495.969 -17495.969 -17645.456 -17645.456 289.19183 289.19183 44148.949 44148.949 -531.04258 -531.04258 54000 -17491.355 -17491.355 -17643.785 -17643.785 294.88496 294.88496 44170.457 44170.457 -1111.7089 -1111.7089 Loop time of 25.0924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.443 ns/day, 6.970 hours/ns, 39.853 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.519 | 24.519 | 24.519 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079924 | 0.079924 | 0.079924 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45329 | 0.45329 | 0.45329 | 0.0 | 1.81 Other | | 0.04012 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533240 ave 533240 max 533240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533240 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060116381906, Press = -1.45307607785008 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17491.355 -17491.355 -17643.785 -17643.785 294.88496 294.88496 44170.457 44170.457 -1111.7089 -1111.7089 55000 -17493.598 -17493.598 -17646.673 -17646.673 296.13404 296.13404 44163.543 44163.543 -1147.633 -1147.633 Loop time of 24.9821 on 1 procs for 1000 steps with 4000 atoms Performance: 3.458 ns/day, 6.939 hours/ns, 40.029 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.493 | 24.493 | 24.493 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36853 | 0.36853 | 0.36853 | 0.0 | 1.48 Other | | 0.02025 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532960 ave 532960 max 532960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532960 Ave neighs/atom = 133.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062713423179, Press = -1.36997721912513 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17493.598 -17493.598 -17646.673 -17646.673 296.13404 296.13404 44163.543 44163.543 -1147.633 -1147.633 56000 -17493.953 -17493.953 -17645.97 -17645.97 294.08631 294.08631 44143.018 44143.018 -260.60606 -260.60606 Loop time of 24.9493 on 1 procs for 1000 steps with 4000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.081 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.419 | 24.419 | 24.419 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.48 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.39053 | 0.39053 | 0.39053 | 0.0 | 1.57 Other | | 0.01991 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533136 ave 533136 max 533136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533136 Ave neighs/atom = 133.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.049017118197, Press = -0.523977761657773 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17493.953 -17493.953 -17645.97 -17645.97 294.08631 294.08631 44143.018 44143.018 -260.60606 -260.60606 57000 -17492.054 -17492.054 -17644.072 -17644.072 294.08853 294.08853 44148.135 44148.135 -240.83309 -240.83309 Loop time of 24.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.347 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14018 | 0.14018 | 0.14018 | 0.0 | 0.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.54174 | 0.54174 | 0.54174 | 0.0 | 2.24 Other | | 0.04012 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533336 ave 533336 max 533336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533336 Ave neighs/atom = 133.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.037106073418, Press = -0.545784469692022 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17492.054 -17492.054 -17644.072 -17644.072 294.08853 294.08853 44148.135 44148.135 -240.83309 -240.83309 58000 -17496.974 -17496.974 -17646.579 -17646.579 289.42216 289.42216 44145.641 44145.641 -521.67031 -521.67031 Loop time of 25.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.600 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.241 | 25.241 | 25.241 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060174 | 0.060174 | 0.060174 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.58488 | 0.58488 | 0.58488 | 0.0 | 2.26 Other | | 0.02029 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533156 ave 533156 max 533156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533156 Ave neighs/atom = 133.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007760258391, Press = -0.546069858877106 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17496.974 -17496.974 -17646.579 -17646.579 289.42216 289.42216 44145.641 44145.641 -521.67031 -521.67031 59000 -17493.056 -17493.056 -17644.122 -17644.122 292.24828 292.24828 44148.364 44148.364 -297.5627 -297.5627 Loop time of 25.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.004 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.025 | 25.025 | 25.025 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099976 | 0.099976 | 0.099976 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43374 | 0.43374 | 0.43374 | 0.0 | 1.69 Other | | 0.08001 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533254 ave 533254 max 533254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533254 Ave neighs/atom = 133.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007564799986, Press = -0.981396456102316 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17493.056 -17493.056 -17644.122 -17644.122 292.24828 292.24828 44148.364 44148.364 -297.5627 -297.5627 60000 -17493.417 -17493.417 -17643.059 -17643.059 289.49392 289.49392 44136.807 44136.807 213.31582 213.31582 Loop time of 23.8244 on 1 procs for 1000 steps with 4000 atoms Performance: 3.627 ns/day, 6.618 hours/ns, 41.974 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 | 23.222 | 23.222 | 23.222 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079916 | 0.079916 | 0.079916 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48257 | 0.48257 | 0.48257 | 0.0 | 2.03 Other | | 0.04006 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532982 ave 532982 max 532982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532982 Ave neighs/atom = 133.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009251585207, Press = -0.938372421626704 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17493.417 -17493.417 -17643.059 -17643.059 289.49392 289.49392 44136.807 44136.807 213.31582 213.31582 61000 -17494.468 -17494.468 -17643.939 -17643.939 289.1623 289.1623 44130.339 44130.339 404.8675 404.8675 Loop time of 23.9328 on 1 procs for 1000 steps with 4000 atoms Performance: 3.610 ns/day, 6.648 hours/ns, 41.784 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.07 | 23.07 | 23.07 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5574 | 0.5574 | 0.5574 | 0.0 | 2.33 Other | | 0.1167 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533116 ave 533116 max 533116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533116 Ave neighs/atom = 133.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024785784723, Press = -0.916688816164479 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17494.468 -17494.468 -17643.939 -17643.939 289.1623 289.1623 44130.339 44130.339 404.8675 404.8675 62000 -17492.538 -17492.538 -17645.126 -17645.126 295.19221 295.19221 44118.547 44118.547 779.80648 779.80648 Loop time of 25.2809 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.556 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.604 | 24.604 | 24.604 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23095 | 0.23095 | 0.23095 | 0.0 | 0.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40562 | 0.40562 | 0.40562 | 0.0 | 1.60 Other | | 0.03997 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533226 ave 533226 max 533226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533226 Ave neighs/atom = 133.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.015748999649, Press = -1.03251654866061 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17492.538 -17492.538 -17645.126 -17645.126 295.19221 295.19221 44118.547 44118.547 779.80648 779.80648 63000 -17497.479 -17497.479 -17646.513 -17646.513 288.31643 288.31643 44077.75 44077.75 2207.1175 2207.1175 Loop time of 26.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 3.313 ns/day, 7.244 hours/ns, 38.346 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.372 | 25.372 | 25.372 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42552 | 0.42552 | 0.42552 | 0.0 | 1.63 Other | | 0.06023 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533150 ave 533150 max 533150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533150 Ave neighs/atom = 133.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995345611936, Press = -1.46040098387637 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17497.479 -17497.479 -17646.513 -17646.513 288.31643 288.31643 44077.75 44077.75 2207.1175 2207.1175 64000 -17492.51 -17492.51 -17644.99 -17644.99 294.98401 294.98401 44106.565 44106.565 1299.0666 1299.0666 Loop time of 25.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.043 hours/ns, 39.438 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.641 | 24.641 | 24.641 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080135 | 0.080135 | 0.080135 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.6151 | 0.6151 | 0.6151 | 0.0 | 2.43 Other | | 0.0202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533534 ave 533534 max 533534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533534 Ave neighs/atom = 133.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985031856722, Press = -0.741150131627441 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17492.51 -17492.51 -17644.99 -17644.99 294.98401 294.98401 44106.565 44106.565 1299.0666 1299.0666 65000 -17486.813 -17486.813 -17642.496 -17642.496 301.17921 301.17921 44125.574 44125.574 847.49489 847.49489 Loop time of 25.8838 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.634 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.061 | 25.061 | 25.061 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.65141 | 0.65141 | 0.65141 | 0.0 | 2.52 Other | | 0.04012 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 533300 ave 533300 max 533300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533300 Ave neighs/atom = 133.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981356650366, Press = -0.265395209810369 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17486.813 -17486.813 -17642.496 -17642.496 301.17921 301.17921 44125.574 44125.574 847.49489 847.49489 66000 -17493.807 -17493.807 -17647.175 -17647.175 296.70129 296.70129 44113.964 44113.964 772.74974 772.74974 Loop time of 25.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.371 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.78 | 24.78 | 24.78 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080474 | 0.080474 | 0.080474 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45779 | 0.45779 | 0.45779 | 0.0 | 1.80 Other | | 0.08049 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532944 ave 532944 max 532944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532944 Ave neighs/atom = 133.236 Neighbor list builds = 0 Dangerous builds = 0 44138.271047485 LAMMPS calculation completed