LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000657082 secs Initial system volume: 30987.6314776899 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13426.69 -13426.69 -13507.605 -13507.605 313.15 313.15 30987.631 30987.631 2789.1127 2789.1127 1000 -13346.757 -13346.757 -13426.702 -13426.702 309.39373 309.39373 31129.26 31129.26 1880.8243 1880.8243 Loop time of 46.7406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.395 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.369 | 46.369 | 46.369 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17999 | 0.17999 | 0.17999 | 0.0 | 0.39 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.37 Other | | 0.0177 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13346.757 -13346.757 -13426.702 -13426.702 309.39373 309.39373 31129.26 31129.26 1880.8243 1880.8243 2000 -13348.837 -13348.837 -13431.753 -13431.753 320.89334 320.89334 31183.47 31183.47 -2192.6319 -2192.6319 Loop time of 45.9166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.779 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.547 | 45.547 | 45.547 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.45 Other | | 0.0177 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 816390 ave 816390 max 816390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816390 Ave neighs/atom = 408.195 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13348.837 -13348.837 -13431.753 -13431.753 320.89334 320.89334 31183.47 31183.47 -2192.6319 -2192.6319 3000 -13377.539 -13377.539 -13459.792 -13459.792 318.32774 318.32774 31206.868 31206.868 -2075.4466 -2075.4466 Loop time of 34.7973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.666 hours/ns, 28.738 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.431 | 34.431 | 34.431 | 0.0 | 98.95 Neigh | 0.056555 | 0.056555 | 0.056555 | 0.0 | 0.16 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.46 Other | | 0.02027 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 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: 815504 ave 815504 max 815504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815504 Ave neighs/atom = 407.752 Neighbor list builds = 2 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13377.539 -13377.539 -13459.792 -13459.792 318.32774 318.32774 31206.868 31206.868 -2075.4466 -2075.4466 4000 -13383.264 -13383.264 -13460.025 -13460.025 297.07076 297.07076 31196.513 31196.513 -952.3002 -952.3002 Loop time of 31.3344 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.914 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.054 | 31.054 | 31.054 | 0.0 | 99.11 Neigh | 0.029532 | 0.029532 | 0.029532 | 0.0 | 0.09 Comm | 0.069017 | 0.069017 | 0.069017 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.52 Other | | 0.0182 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455 ave 8455 max 8455 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: 816804 ave 816804 max 816804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816804 Ave neighs/atom = 408.402 Neighbor list builds = 1 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13383.264 -13383.264 -13460.025 -13460.025 297.07076 297.07076 31196.513 31196.513 -952.3002 -952.3002 5000 -13378.327 -13378.327 -13457.91 -13457.91 307.99484 307.99484 31194.601 31194.601 -176.60802 -176.60802 Loop time of 28.8286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.619 | 28.619 | 28.619 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073272 | 0.073272 | 0.073272 | 0.0 | 0.25 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.40 Other | | 0.01969 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8506 ave 8506 max 8506 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: 816194 ave 816194 max 816194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816194 Ave neighs/atom = 408.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770206535602, Press = 114.240733631901 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13378.327 -13378.327 -13457.91 -13457.91 307.99484 307.99484 31194.601 31194.601 -176.60802 -176.60802 6000 -13377.101 -13377.101 -13458.647 -13458.647 315.59242 315.59242 31189.811 31189.811 -99.389142 -99.389142 Loop time of 28.1348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.815 hours/ns, 35.543 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.903 | 27.903 | 27.903 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068912 | 0.068912 | 0.068912 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13949 | 0.13949 | 0.13949 | 0.0 | 0.50 Other | | 0.02332 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8506 ave 8506 max 8506 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: 816110 ave 816110 max 816110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816110 Ave neighs/atom = 408.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.17029538916, Press = 29.4795193056365 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13377.101 -13377.101 -13458.647 -13458.647 315.59242 315.59242 31189.811 31189.811 -99.389142 -99.389142 7000 -13376.478 -13376.478 -13457.534 -13457.534 313.69655 313.69655 31158.579 31158.579 3424.0661 3424.0661 Loop time of 30.2866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.413 hours/ns, 33.018 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.46 Other | | 0.03057 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8517 ave 8517 max 8517 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 0 FullNghs: 815382 ave 815382 max 815382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815382 Ave neighs/atom = 407.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.430956909343, Press = -4.87822434589096 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13363.785 -13363.785 -13452.815 -13452.815 344.55507 344.55507 31205.132 31205.132 -200.57244 -200.57244 8000 -13364.844 -13364.844 -13451.963 -13451.963 337.15853 337.15853 31196.201 31196.201 169.31756 169.31756 Loop time of 31.0853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.635 hours/ns, 32.170 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.765 | 30.765 | 30.765 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081417 | 0.081417 | 0.081417 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19533 | 0.19533 | 0.19533 | 0.0 | 0.63 Other | | 0.04349 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 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: 815972 ave 815972 max 815972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815972 Ave neighs/atom = 407.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.783940979114, Press = 17.3228999262854 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13364.844 -13364.844 -13451.963 -13451.963 337.15853 337.15853 31196.201 31196.201 169.31756 169.31756 9000 -13366.448 -13366.448 -13453.579 -13453.579 337.20468 337.20468 31194.703 31194.703 7.9303225 7.9303225 Loop time of 42.7803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.375 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.339 | 42.339 | 42.339 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19424 | 0.19424 | 0.19424 | 0.0 | 0.45 Other | | 0.07372 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8542 ave 8542 max 8542 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: 815334 ave 815334 max 815334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815334 Ave neighs/atom = 407.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978669969022, Press = -5.86316044927396 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13366.448 -13366.448 -13453.579 -13453.579 337.20468 337.20468 31194.703 31194.703 7.9303225 7.9303225 10000 -13364.7 -13364.7 -13450.161 -13456 307.64142 307.64142 31210.257 31210.257 -1672.2856 -1672.2856 Loop time of 32.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 2.679 ns/day, 8.960 hours/ns, 31.002 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.998 | 31.998 | 31.998 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094824 | 0.094824 | 0.094824 | 0.0 | 0.29 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.45 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 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: 815432 ave 815432 max 815432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815432 Ave neighs/atom = 407.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503412775711, Press = -3.44084259441569 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13380.764 -13380.764 -13460.256 -13460.256 307.64142 307.64142 31210.257 31210.257 -1672.2856 -1672.2856 11000 -13375.861 -13375.861 -13459.144 -13459.144 322.31524 322.31524 31203.216 31203.216 -1113.3038 -1113.3038 Loop time of 36.1668 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.046 hours/ns, 27.650 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.847 | 35.847 | 35.847 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097831 | 0.097831 | 0.097831 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20484 | 0.20484 | 0.20484 | 0.0 | 0.57 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 815408 ave 815408 max 815408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815408 Ave neighs/atom = 407.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.103866177177, Press = 3.51270515815931 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13375.861 -13375.861 -13459.144 -13459.144 322.31524 322.31524 31203.216 31203.216 -1113.3038 -1113.3038 12000 -13377.291 -13377.291 -13457.995 -13457.995 312.33366 312.33366 31180.336 31180.336 1469.0615 1469.0615 Loop time of 45.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 1.911 ns/day, 12.558 hours/ns, 22.119 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.815 | 44.815 | 44.815 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23762 | 0.23762 | 0.23762 | 0.0 | 0.53 Other | | 0.01738 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 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: 814980 ave 814980 max 814980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814980 Ave neighs/atom = 407.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140594081006, Press = 3.61991169105883 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13377.291 -13377.291 -13457.995 -13457.995 312.33366 312.33366 31180.336 31180.336 1469.0615 1469.0615 13000 -13380.841 -13380.841 -13459.286 -13459.286 303.59036 303.59036 31158.221 31158.221 3054.1689 3054.1689 Loop time of 33.8185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.570 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.46 | 33.46 | 33.46 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13677 | 0.13677 | 0.13677 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20396 | 0.20396 | 0.20396 | 0.0 | 0.60 Other | | 0.0177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 816160 ave 816160 max 816160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816160 Ave neighs/atom = 408.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359924171633, Press = -1.54949207874859 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13380.841 -13380.841 -13459.286 -13459.286 303.59036 303.59036 31158.221 31158.221 3054.1689 3054.1689 14000 -13376.934 -13376.934 -13458.994 -13458.994 317.57949 317.57949 31179.187 31179.187 1235.4044 1235.4044 Loop time of 35.5827 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.884 hours/ns, 28.104 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.246 | 35.246 | 35.246 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19497 | 0.19497 | 0.19497 | 0.0 | 0.55 Other | | 0.01752 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8497 ave 8497 max 8497 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: 816826 ave 816826 max 816826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816826 Ave neighs/atom = 408.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276664419688, Press = -15.8343673299346 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13376.934 -13376.934 -13458.994 -13458.994 317.57949 317.57949 31179.187 31179.187 1235.4044 1235.4044 15000 -13372.709 -13372.709 -13456.041 -13456.041 322.50286 322.50286 31230.116 31230.116 -2892.9461 -2892.9461 Loop time of 32.2305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.953 hours/ns, 31.026 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.951 | 31.951 | 31.951 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096859 | 0.096859 | 0.096859 | 0.0 | 0.30 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.51 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8504 ave 8504 max 8504 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: 815874 ave 815874 max 815874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815874 Ave neighs/atom = 407.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402977826077, Press = -3.14179706904872 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13372.709 -13372.709 -13456.041 -13456.041 322.50286 322.50286 31230.116 31230.116 -2892.9461 -2892.9461 16000 -13379.293 -13379.293 -13458.278 -13458.278 305.67951 305.67951 31210.583 31210.583 -1686.384 -1686.384 Loop time of 29.1532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.964 ns/day, 8.098 hours/ns, 34.302 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.927 | 28.927 | 28.927 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078132 | 0.078132 | 0.078132 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.45 Other | | 0.01756 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 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: 814596 ave 814596 max 814596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814596 Ave neighs/atom = 407.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.572413482024, Press = 1.97179504406379 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13379.293 -13379.293 -13458.278 -13458.278 305.67951 305.67951 31210.583 31210.583 -1686.384 -1686.384 17000 -13377.404 -13377.404 -13458.207 -13458.207 312.71469 312.71469 31196.421 31196.421 -190.9266 -190.9266 Loop time of 32.8073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.481 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.574 | 32.574 | 32.574 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068066 | 0.068066 | 0.068066 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.45 Other | | 0.01789 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 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: 815038 ave 815038 max 815038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815038 Ave neighs/atom = 407.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372653988089, Press = 2.41396928349782 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13377.404 -13377.404 -13458.207 -13458.207 312.71469 312.71469 31196.421 31196.421 -190.9266 -190.9266 18000 -13379.668 -13379.668 -13459.23 -13459.23 307.91329 307.91329 31178.281 31178.281 1393.7659 1393.7659 Loop time of 34.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.612 hours/ns, 28.899 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.327 | 34.327 | 34.327 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092949 | 0.092949 | 0.092949 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.48 Other | | 0.01781 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505 ave 8505 max 8505 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: 815482 ave 815482 max 815482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815482 Ave neighs/atom = 407.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254042424836, Press = 0.907020423252566 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13379.668 -13379.668 -13459.23 -13459.23 307.91329 307.91329 31178.281 31178.281 1393.7659 1393.7659 19000 -13376.943 -13376.943 -13457.894 -13457.894 313.28903 313.28903 31165.16 31165.16 2640.8326 2640.8326 Loop time of 39.3746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.194 ns/day, 10.937 hours/ns, 25.397 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.109 | 39.109 | 39.109 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079495 | 0.079495 | 0.079495 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.38 Other | | 0.0357 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 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: 816248 ave 816248 max 816248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816248 Ave neighs/atom = 408.124 Neighbor list builds = 0 Dangerous bulds = 0 flag: Temp = 332.466967009142, Press = 4.93703088017754 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13364.218 -13364.218 -13450.381 -13450.381 333.45843 333.45843 31191.146 31191.146 1111.6694 1111.6694 20000 -13365.648 -13365.648 -13450.056 -13450.056 326.66965 326.66965 31192.676 31192.676 752.65069 752.65069 Loop time of 31.2121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.039 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.921 | 30.921 | 30.921 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086516 | 0.086516 | 0.086516 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.54 Other | | 0.03543 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 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: 815600 ave 815600 max 815600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815600 Ave neighs/atom = 407.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709013654379, Press = -1.49901127889879 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13365.648 -13365.648 -13450.056 -13450.056 326.66965 326.66965 31192.676 31192.676 752.65069 752.65069 21000 -13364.637 -13364.637 -13451.535 -13451.535 336.30678 336.30678 31211.918 31211.918 -934.42233 -934.42233 Loop time of 33.5707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.788 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.40 Other | | 0.01761 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8518 ave 8518 max 8518 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: 815072 ave 815072 max 815072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815072 Ave neighs/atom = 407.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732210086497, Press = 3.13578681539546 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13364.637 -13364.637 -13451.535 -13451.535 336.30678 336.30678 31211.918 31211.918 -934.42233 -934.42233 22000 -13368.897 -13368.897 -13452.765 -13452.765 324.5788 324.5788 31179.092 31179.092 1813.8628 1813.8628 Loop time of 30.3817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.844 ns/day, 8.439 hours/ns, 32.915 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.138 | 30.138 | 30.138 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.40 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 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: 815314 ave 815314 max 815314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815314 Ave neighs/atom = 407.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654529531688, Press = -1.06870111074191 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13368.897 -13368.897 -13452.765 -13452.765 324.5788 324.5788 31179.092 31179.092 1813.8628 1813.8628 23000 -13364.962 -13364.962 -13452.903 -13452.903 340.34188 340.34188 31248.147 31248.147 -4458.8029 -4458.8029 Loop time of 28.568 on 1 procs for 1000 steps with 2000 atoms Performance: 3.024 ns/day, 7.936 hours/ns, 35.004 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.36 | 28.36 | 28.36 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068972 | 0.068972 | 0.068972 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.42 Other | | 0.01801 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 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: 816248 ave 816248 max 816248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816248 Ave neighs/atom = 408.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663075011933, Press = 0.473397382133712 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13364.962 -13364.962 -13452.903 -13452.903 340.34188 340.34188 31248.147 31248.147 -4458.8029 -4458.8029 24000 -13364.972 -13364.972 -13452.977 -13452.977 340.58704 340.58704 31175.883 31175.883 2258.6918 2258.6918 Loop time of 30.7792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.550 hours/ns, 32.490 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.471 | 30.471 | 30.471 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.60 Other | | 0.01766 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 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: 814250 ave 814250 max 814250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814250 Ave neighs/atom = 407.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.649103273577, Press = 2.49427416204805 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13364.972 -13364.972 -13452.977 -13452.977 340.58704 340.58704 31175.883 31175.883 2258.6918 2258.6918 25000 -13365.79 -13365.79 -13450.535 -13450.535 327.96988 327.96988 31204.703 31204.703 -384.69161 -384.69161 Loop time of 30.705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.814 ns/day, 8.529 hours/ns, 32.568 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.363 | 30.363 | 30.363 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19037 | 0.19037 | 0.19037 | 0.0 | 0.62 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8533 ave 8533 max 8533 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: 816070 ave 816070 max 816070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816070 Ave neighs/atom = 408.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724061786366, Press = -0.303047173995784 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13365.79 -13365.79 -13450.535 -13450.535 327.96988 327.96988 31204.703 31204.703 -384.69161 -384.69161 26000 -13362.899 -13362.899 -13448.28 -13448.28 330.43203 330.43203 31191.109 31191.109 1289.0695 1289.0695 Loop time of 27.5224 on 1 procs for 1000 steps with 2000 atoms Performance: 3.139 ns/day, 7.645 hours/ns, 36.334 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.289 | 27.289 | 27.289 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069028 | 0.069028 | 0.069028 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.53 Other | | 0.01774 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 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: 815228 ave 815228 max 815228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815228 Ave neighs/atom = 407.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788014395778, Press = 2.069497627124 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13362.899 -13362.899 -13448.28 -13448.28 330.43203 330.43203 31191.109 31191.109 1289.0695 1289.0695 27000 -13365.934 -13365.934 -13449.718 -13449.718 324.2544 324.2544 31205.066 31205.066 -194.40697 -194.40697 Loop time of 29.7884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.570 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.539 | 29.539 | 29.539 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067731 | 0.067731 | 0.067731 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.55 Other | | 0.01754 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 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: 815298 ave 815298 max 815298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815298 Ave neighs/atom = 407.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811664779959, Press = -1.04245994892056 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13365.934 -13365.934 -13449.718 -13449.718 324.2544 324.2544 31205.066 31205.066 -194.40697 -194.40697 28000 -13362.285 -13362.285 -13451.97 -13451.97 347.09163 347.09163 31211.192 31211.192 -977.27355 -977.27355 Loop time of 29.0969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.082 hours/ns, 34.368 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.818 | 28.818 | 28.818 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.35 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.55 Other | | 0.01811 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 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: 815426 ave 815426 max 815426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815426 Ave neighs/atom = 407.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935671909997, Press = 3.79235016324599 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13362.285 -13362.285 -13451.97 -13451.97 347.09163 347.09163 31211.192 31211.192 -977.27355 -977.27355 29000 -13365.598 -13365.598 -13453.46 -13453.46 340.03804 340.03804 31165.389 31165.389 3122.0835 3122.0835 Loop time of 32.4711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.797 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.182 | 32.182 | 32.182 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070755 | 0.070755 | 0.070755 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19933 | 0.19933 | 0.19933 | 0.0 | 0.61 Other | | 0.01871 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8518 ave 8518 max 8518 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: 814994 ave 814994 max 814994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814994 Ave neighs/atom = 407.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88580718971, Press = -2.81412302427644 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13365.598 -13365.598 -13453.46 -13453.46 340.03804 340.03804 31165.389 31165.389 3122.0835 3122.0835 30000 -13367.829 -13367.829 -13451.709 -13451.709 324.62104 324.62104 31224.884 31224.884 -2310.1594 -2310.1594 Loop time of 32.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.915 hours/ns, 31.157 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.787 | 31.787 | 31.787 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.52 Other | | 0.03031 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8525 ave 8525 max 8525 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: 816098 ave 816098 max 816098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816098 Ave neighs/atom = 408.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850671935423, Press = 1.36007624291559 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13367.829 -13367.829 -13451.709 -13451.709 324.62104 324.62104 31224.884 31224.884 -2310.1594 -2310.1594 31000 -13360.687 -13360.687 -13450.616 -13450.616 348.03246 348.03246 31179.942 31179.942 2154.6596 2154.6596 Loop time of 30.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.478 hours/ns, 32.766 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.305 | 30.305 | 30.305 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070281 | 0.070281 | 0.070281 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.40 Other | | 0.02407 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 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: 814882 ave 814882 max 814882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814882 Ave neighs/atom = 407.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930254674664, Press = 0.510847596669929 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocion (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13384.485 -13384.485 -13459.843 -13459.843 291.64327 291.64327 31188.089 31188.089 108.94695 108.94695 32000 -13385.154 -13385.154 -13462.19 -13462.19 298.13487 298.13487 31190.156 31190.156 -276.10186 -276.10186 Loop time of 31.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.750 hours/ns, 31.746 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.234 | 31.234 | 31.234 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099931 | 0.099931 | 0.099931 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.47 Other | | 0.01807 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 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: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978453720914, Press = 1.00734982362846 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13385.154 -13385.154 -13462.19 -13462.19 298.13487 298.13487 31190.156 31190.156 -276.10186 -276.10186 33000 -13383.533 -13383.533 -13460.987 -13460.987 299.75427 299.75427 31180.975 31180.975 699.26655 699.26655 Loop time of 34.42 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.053 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.148 | 34.148 | 34.148 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081754 | 0.081754 | 0.081754 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.47 Other | | 0.02721 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 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: 815798 ave 815798 max 815798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815798 Ave neighs/atom = 407.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905879602878, Press = 1.50920184010217 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13383.533 -13383.533 -13460.987 -13460.987 299.75427 299.75427 31180.975 31180.975 699.26655 699.26655 34000 -13386.184 -13386.184 -13461.865 -13461.865 292.89005 292.89005 31208.626 31208.626 -1862.575 -1862.575 Loop time of 27.3478 on 1 procs for 1000 steps with 2000 atoms Performance: 3.159 ns/day, 7.597 hours/ns, 36.566 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.088 | 27.088 | 27.088 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080163 | 0.080163 | 0.080163 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.59 Other | | 0.01794 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 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: 815820 ave 815820 max 815820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815820 Ave neighs/atom = 407.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85309664738, Press = 1.58271566464382 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13386.184 -13386.184 -13461.865 -13461.865 292.89005 292.89005 31208.626 31208.626 -1862.575 -1862.575 35000 -13382.931 -13382.931 -13459.441 -13459.441 296.10235 296.10235 31214.15 31214.15 -2228.375 -2228.375 Loop time of 25.8898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.337 ns/day, 7.192 hours/ns, 38.625 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.655 | 25.655 | 25.655 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067158 | 0.067158 | 0.067158 | 0.0 | 0.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.58 Other | | 0.01745 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 815390 ave 815390 max 815390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815390 Ave neighs/atom = 407.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883376064025, Press = -0.160548793124207 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13382.931 -13382.931 -13459.441 -13459.441 296.10235 296.10235 31214.15 31214.15 -2228.375 -2228.375 36000 -13385.234 -13385.234 -13461.291 -13461.291 294.35007 294.35007 31203.568 31203.568 -1463.3114 -1463.3114 Loop time of 26.3616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.277 ns/day, 7.323 hours/ns, 37.934 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.118 | 26.118 | 26.118 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080642 | 0.080642 | 0.080642 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.55 Other | | 0.01751 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 814690 ave 814690 max 814690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814690 Ave neighs/atom = 407.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913047831615, Press = -0.779978455411012 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13385.234 -13385.234 -13461.291 -13461.291 294.35007 294.35007 31203.568 31203.568 -1463.3114 -1463.3114 37000 -13382.437 -13382.437 -13458.461 -13458.461 294.22083 294.22083 31169.049 31169.049 2003.9661 2003.9661 Loop time of 28.5771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.938 hours/ns, 34.993 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.343 | 28.343 | 28.343 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067235 | 0.067235 | 0.067235 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.52 Other | | 0.01767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 815114 ave 815114 max 815114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815114 Ave neighs/atom = 407.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009042952846, Press = -0.777005835274532 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13382.437 -13382.437 -13458.461 -13458.461 294.22083 294.22083 31169.049 31169.049 2003.9661 2003.9661 38000 -13384.268 -13384.268 -13460.731 -13460.731 295.92308 295.92308 31176.392 31176.392 1186.0346 1186.0346 Loop time of 31.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.620 hours/ns, 32.225 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.708 | 30.708 | 30.708 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17839 | 0.17839 | 0.17839 | 0.0 | 0.57 Other | | 0.03128 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 816300 ave 816300 max 816300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816300 Ave neighs/atom = 408.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99516605314, Press = 0.918690119448549 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13384.268 -13384.268 -13460.731 -13460.731 295.92308 295.92308 31176.392 31176.392 1186.0346 1186.0346 39000 -13387.256 -13387.256 -13461.005 -13461.005 285.41555 285.41555 31193.259 31193.259 -549.18409 -549.18409 Loop time of 28.3101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.052 ns/day, 7.864 hours/ns, 35.323 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.092 | 28.092 | 28.092 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080563 | 0.080563 | 0.080563 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.42 Other | | 0.01774 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 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: 816106 ave 816106 max 816106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816106 Ave neighs/atom = 408.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020199557775, Press = 0.864671928134391 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13387.256 -13387.256 -13461.005 -13461.005 285.41555 285.41555 31193.259 31193.259 -549.18409 -549.18409 40000 -13382.884 -13382.884 -13458.817 -13458.817 293.86879 293.86879 31192.837 31192.837 -152.70822 -152.70822 Loop time of 26.3556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.278 ns/day, 7.321 hours/ns, 37.943 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.115 | 26.115 | 26.115 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094772 | 0.094772 | 0.094772 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.47 Other | | 0.02263 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 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: 815508 ave 815508 max 815508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815508 Ave neighs/atom = 407.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000942308126, Press = 0.66191868352077 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13382.884 -13382.884 -13458.817 -13458.817 293.86879 293.86879 31192.837 31192.837 -152.70822 -152.70822 41000 -13386.049 -13386.049 -13460.102 -13460.102 286.59378 286.59378 31177.315 31177.315 1113.9089 1113.9089 Loop time of 27.52 on 1 procs for 1000 steps with 2000 atoms Performance: 3.140 ns/day, 7.644 hours/ns, 36.337 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.302 | 27.302 | 27.302 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081279 | 0.081279 | 0.081279 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.43 Other | | 0.01744 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 815344 ave 815344 max 815344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815344 Ave neighs/atom = 407.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.997800341874, Press = 2.13348358514728 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13386.049 -13386.049 -13460.102 -13460.102 286.59378 286.59378 31177.315 31177.315 1113.9089 1113.9089 42000 -13382.625 -13382.625 -13460.031 -13460.031 299.56993 299.56993 31230.061 31230.061 -3631.1649 -3631.1649 Loop time of 30.2924 on 1 procs for 1000 steps with 2000 atoms Performance: 2.852 ns/day, 8.415 hours/ns, 33.012 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.045 | 30.045 | 30.045 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068328 | 0.068328 | 0.068328 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.53 Other | | 0.01741 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 815710 ave 815710 max 815710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815710 Ave neighs/atom = 407.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991221587372, Press = 1.96580593098038 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13382.625 -13382.625 -13460.031 -13460.031 299.56993 299.56993 31230.061 31230.061 -3631.1649 -3631.1649 43000 -13385.119 -13385.119 -13460.835 -13460.835 293.0306 293.0306 31214.079 31214.079 -2182.7425 -2182.7425 Loop time of 30.8823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.381 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.626 | 30.626 | 30.626 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067358 | 0.067358 | 0.067358 | 0.0 | 0.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.51 Other | | 0.03054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 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: 814144 ave 814144 max 814144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814144 Ave neighs/atom = 407.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003303135037, Press = 0.407932988104092 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13385.119 -13385.119 -13460.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 Loop time of 29.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.228 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.982 | 28.982 | 28.982 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07682 | 0.07682 | 0.07682 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.45 Other | | 0.02449 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 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: 816268 ave 816268 max 816268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816268 Ave neighs/atom = 408.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98274607491, Press = -0.329344297588608 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 Loop time of 25.557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.128 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.351 | 25.351 | 25.351 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067433 | 0.067433 | 0.067433 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12 | 0.12 | 0.12 | 0.0 | 0.47 Other | | 0.01841 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 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: 817502 ave 817502 max 817502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817502 Ave neighs/atom = 408.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967016044739, Press = -1.22016777131679 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 Loop time of 27.7044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.696 hours/ns, 36.095 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.469 | 27.469 | 27.469 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081413 | 0.081413 | 0.081413 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.49 Other | | 0.01769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816500 ave 816500 max 816500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816500 Ave neighs/atom = 408.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901492554695, Press = -0.742792570594779 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 Loop time of 28.7612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.769 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.49 | 28.49 | 28.49 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.42 Other | | 0.04367 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 815586 ave 815586 max 815586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815586 Ave neighs/atom = 407.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919244884663, Press = -0.313423129823806 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 Loop time of 24.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 3.521 ns/day, 6.817 hours/ns, 40.748 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.332 | 24.332 | 24.332 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069035 | 0.069035 | 0.069035 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.50 Other | | 0.01789 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 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: 815204 ave 815204 max 815204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815204 Ave neighs/atom = 407.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970755400644, Press = 0.373658882165501 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 Loop time of 24.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.398 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.937 | 23.937 | 23.937 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068501 | 0.068501 | 0.068501 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13255 | 0.13255 | 0.13255 | 0.0 | 0.55 Other | | 0.0179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815560 ave 815560 max 815560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815560 Ave neighs/atom = 407.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998024066531, Press = 0.481945630519387 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 Loop time of 23.695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080481 | 0.080481 | 0.080481 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.50 Other | | 0.01763 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 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: 816862 ave 816862 max 816862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816862 Ave neighs/atom = 408.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.012342968362, Press = -0.411917909440913 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 Loop time of 23.33 on 1 procs for 1000 steps with 2000 atoms Performance: 3.703 ns/day, 6.481 hours/ns, 42.863 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.114 | 23.114 | 23.114 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067307 | 0.067307 | 0.067307 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13123 | 0.13123 | 0.13123 | 0.0 | 0.56 Other | | 0.01757 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 817096 ave 817096 max 817096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817096 Ave neighs/atom = 408.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980015724821, Press = -1.50622770111424 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 Loop time of 23.8031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.612 hours/ns, 42.011 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.582 | 23.582 | 23.582 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082603 | 0.082603 | 0.082603 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 0.51 Other | | 0.01727 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 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: 816354 ave 816354 max 816354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816354 Ave neighs/atom = 408.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935164996656, Press = -0.359031170729215 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 Loop time of 24.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.377 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.96 | 23.96 | 23.96 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068894 | 0.068894 | 0.068894 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.50 Other | | 0.01756 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 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 0 0 0 0 0 FullNghs: 816114 ave 816114 max 816114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816114 Ave neighs/atom = 408.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.280997422025, Press = -0.894226526191924 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13397.123 -13397.123 -13467.964 -13467.964 274.16308 274.16308 31170.352 31170.352 542.77831 542.77831 54000 -13390.914 -13390.914 -13463.793 -13463.793 282.04938 282.04938 31172.018 31172.018 1015.9102 1015.9102 Loop time of 23.3814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.769 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.166 | 23.166 | 23.166 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06719 | 0.06719 | 0.06719 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.56 Other | | 0.01723 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 816120 ave 816120 max 816120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816120 Ave neighs/atom = 408.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.321407507731, Press = -0.789275912760681 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13390.914 -13390.914 -13463.793 -13463.793 282.04938 282.04938 31172.018 31172.018 1015.9102 1015.9102 55000 -13396.422 -13396.422 -13467.753 -13467.753 276.06089 276.06089 31212.884 31212.884 -3304.1003 -3304.1003 Loop time of 23.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.406 hours/ns, 43.360 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.86 | 22.86 | 22.86 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067218 | 0.067218 | 0.067218 | 0.0 | 0.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.11796 | 0.11796 | 0.11796 | 0.0 | 0.51 Other | | 0.01717 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 815882 ave 815882 max 815882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815882 Ave neighs/atom = 407.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338117527687, Press = -1.59986602294703 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13396.422 -13396.422 -13467.753 -13467.753 276.06089 276.06089 31212.884 31212.884 -3304.1003 -3304.1003 56000 -13392.087 -13392.087 -13464.728 -13464.7609 254.42609 31127.679 31127.679 4041.5394 4041.5394 Loop time of 23.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.410 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.363 | 23.363 | 23.363 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079823 | 0.079823 | 0.079823 | 0.0 | 0.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.50 Other | | 0.01754 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816380 ave 816380 max 816380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816380 Ave neighs/atom = 408.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932732551959, Press = 0.144520779693853 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 Loop time of 25.018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.971 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.797 | 24.797 | 24.797 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082196 | 0.082196 | 0.082196 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.48 Other | | 0.01753 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 817630 ave 817630 max 817630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817630 Ave neighs/atom = 408.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927827201893, Press = -0.749183549320806 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 Loop time of 27.797 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.975 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.541 | 27.541 | 27.541 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0. | 0.0 | 0.50 Other | | 0.01782 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 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: 815080 ave 815080 max 815080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815080 Ave neighs/atom = 407.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446403152099, Press = -1.17232111403998 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13392.826 -13392.826 -13462.564 -13462.564 269.89194 269.89194 31168.761 31168.761 1366.1019 1366.1019 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 Loop time of 26.8637 on 1 procs for 1000 steps with 2000 atoms Performance: 3.216 ns/day, 7.462 hours/ns, 37.225 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.632 | 26.632 | 26.632 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079603 | 0.079603 | 0.079603 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.50 Other | | 0.01784 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 816006 ave 816006 max 816006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816006 Ave neighs/atom = 408.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423343584693, Press = -0.726950860789617 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 Loop time of 23.0995 on 1 procs for 1000 steps with 2000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.895 | 22.895 | 22.895 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067107 | 0.067107 | 0.067107 | 0.0 | 0.29 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.52 Other | | 0.01752 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815578 ave 815578 max 815578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815578 Ave neighs/atom = 407.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403928904296, Press = -1.05750535524867 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 Loop time of 23.0011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.798 | 22.798 | 22.798 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067076 | 0.067076 | 0.067076 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.52 Other | | 0.01716 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 816400 ave 816400 max 816400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816400 Ave neighs/atom = 408.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397745332965, Press = -0.0844493050006088 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 Loop time of 23.4961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.289 | 23.289 | 23.289 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067841 | 0.067841 | 0.067841 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.52 Other | | 0.0178 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 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: 815208 ave 815208 max 815208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815208 Ave neighs/atom = 407.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396945756933, Press = -1.76596764962959 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 Loop time of 23.1253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.92 | 22.92 | 22.92 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067725 | 0.067725 | 0.067725 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.52 Other | | 0.01748 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 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: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434687778495, Press = 0.171864525222985 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 Loop time of 23.1431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.938 | 22.938 | 22.938 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067707 | 0.067707 | 0.067707 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.52 Other | | 0.01749 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 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: 816008 ave 816008 max 816008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816008 Ave neighs/atom = 408.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452980063103, Press = -1.35276613730176 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 Loop time of 23.1391 on 1 procs for 1000 steps with 2000 atoms Performance: 3.734 ns/day, 6.428 hours/ns, 43.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.934 | 22.934 | 22.934 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067675 | 0.067675 | 0.067675 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.52 Other | | 0.01744 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 815922 ave 815922 max 815922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815922 Ave neighs/atom = 407.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450903229212, Press = -0.685640888177897 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 Loop time of 23.1721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.729 ns/day, 6.437 hours/ns, 43.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.967 | 22.967 | 22.967 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067352 | 0.067352 | 0.067352 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.52 Other | | 0.01733 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445354621737, Press = -0.877476923255864 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 Loop time of 22.2919 on 1 procs for 1000 steps with 2000 atoms Performance: 3.876 ns/day, 6.192 hours/ns, 44.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.093 | 22.093 | 22.093 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065664 | 0.065664 | 0.065664 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.52 Other | | 0.01685 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 815314 ave 815314 max 815314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815314 Ave neighs/atom = 407.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43788439137, Press = -0.694616250835358 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 Loop time of 23.0544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.404 hours/ns, 43.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.85 | 22.85 | 22.85 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067396 | 0.067396 | 0.067396 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.52 Other | | 0.01743 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816094 ave 816094 max 816094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816094 Ave neighs/atom = 408.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432300869808, Press = -0.86032766899222 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 Loop time of 22.86 on 1 procs for 1000 steps with 2000 atoms Performance: 3.780 ns/day, 6.350 hours/ns, 43.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.658 | 22.658 | 22.658 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066896 | 0.066896 | 0.066896 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.52 Other | | 0.01703 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 815858 ave 815858 max 815858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815858 Ave neighs/atom = 407.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439508387506, Press = -0.591649797204081 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 Loop time of 23.0615 on 1 procs for 1000 steps with 2000 atoms Performance: 3.747 ns/day, 6.406 hours/ns, 43.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.857 | 22.857 | 22.857 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067208 | 0.067208 | 0.067208 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12 | 0.12 | 0.12 | 0.0 | 0.52 Other | | 0.01753 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 816012 ave 816012 max 816012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816012 Ave neighs/atom = 408.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46101100748, Press = -0.497657680231805 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 Loop time of 22.7324 on 1 procs for 1000 steps with 2000 atoms Performance: 3.801 ns/day, 6.315 hours/ns, 43.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066363 | 0.066363 | 0.066363 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.52 Other | | 0.01701 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 815662 ave 815662 max 815662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815662 Ave neighs/atom = 407.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457878527794, Press = -1.32129567695841 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 Loop time of 22.6207 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.284 hours/ns, 44.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066251 | 0.066251 | 0.066251 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 0.52 Other | | 0.017 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 815536 ave 815536 max 815536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815536 Ave neighs/atom = 407.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431439418568, Press = -0.276563417878206 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 Loop time of 22.8287 on 1 procs for 1000 steps with 2000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.625 | 22.625 | 22.625 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066949 | 0.066949 | 0.066949 | 0.0 | 0.29 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.52 Other | | 0.01715 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 816326 ave 816326 max 816326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816326 Ave neighs/atom = 408.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414779950282, Press = -1.50119378939216 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 Loop time of 23.2346 on 1 procs for 1000 steps with 2000 atoms Performance: 3.719 ns/day, 6.454 hours/ns, 43.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.029 | 23.029 | 23.029 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067638 | 0.067638 | 0.067638 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.52 Other | | 0.01747 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 815570 ave 815570 max 815570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815570 Ave neighs/atom = 407.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386132194943, Press = 0.134700187581739 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 Loop time of 23.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 3.724 ns/day, 6.444 hours/ns, 43.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.994 | 22.994 | 22.994 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067861 | 0.067861 | 0.067861 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.52 Other | | 0.01738 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 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: 816358 ave 816358 max 816358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816358 Ave neighs/atom = 408.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377605608229, Press = -1.52850819633756 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 Loop time of 22.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.770 ns/day, 6.367 hours/ns, 43.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.715 | 22.715 | 22.715 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068088 | 0.068088 | 0.068088 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.52 Other | | 0.01735 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 815068 ave 815068 max 815068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815068 Ave neighs/atom = 407.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420660121874, Press = -0.355271042699664 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 Loop time of 23.389 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.497 hours/ns, 42.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.182 | 23.182 | 23.182 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068394 | 0.068394 | 0.068394 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.52 Other | | 0.0177 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 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: 816332 ave 816332 max 816332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816332 Ave neighs/atom = 408.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413767009241, Press = -1.04524936100285 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 Loop time of 22.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.373 hours/ns, 43.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.737 | 22.737 | 22.737 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06723 | 0.06723 | 0.06723 | 0.0 | 0.29 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.52 Other | | 0.0174 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 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: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408819393986, Press = -0.451961355534463 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 Loop time of 22.6406 on 1 procs for 1000 steps with 2000 atoms Performance: 3.816 ns/day, 6.289 hours/ns, 44.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.436 | 22.436 | 22.436 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070035 | 0.070035 | 0.070035 | 0.0 | 0.31 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.52 Other | | 0.01709 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411732666719, Press = -1.18541073761035 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 Loop time of 23.4351 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.510 hours/ns, 42.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.229 | 23.229 | 23.229 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067834 | 0.067834 | 0.067834 | 0.0 | 0.29 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.52 Other | | 0.01748 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395363138463, Press = -0.706699690425395 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 Loop time of 22.6297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.818 ns/day, 6.286 hours/ns, 44.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.428 | 22.428 | 22.428 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066643 | 0.066643 | 0.066643 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.52 Other | | 0.0171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 816770 ave 816770 max 816770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816770 Ave neighs/atom = 408.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389794436386, Press = -0.659596182964034 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 Loop time of 22.8675 on 1 procs for 1000 steps with 2000 atoms Performance: 3.778 ns/day, 6.352 hours/ns, 43.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.663 | 22.663 | 22.663 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.52 Other | | 0.01737 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 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: 814794 ave 814794 max 814794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814794 Ave neighs/atom = 407.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34959340725, Press = -0.992912962110322 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 Loop time of 22.9096 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.364 hours/ns, 43.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.706 | 22.706 | 22.706 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067255 | 0.067255 | 0.067255 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.52 Other | | 0.01728 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816626 ave 816626 max 816626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816626 Ave neighs/atom = 408.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34229327422, Press = -0.302594537195961 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 Loop time of 22.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.835 ns/day, 6.258 hours/ns, 44.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.326 | 22.326 | 22.326 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066207 | 0.066207 | 0.066207 | 0.0 | 0.29 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.52 Other | | 0.01712 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362178824638, Press = -0.861907327667034 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 Loop time of 22.876 on 1 procs for 1000 steps with 2000 atoms Performance: 3.777 ns/day, 6.354 hours/ns, 43.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.673 | 22.673 | 22.673 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06733 | 0.06733 | 0.06733 | 0.0 | 0.29 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.52 Other | | 0.01721 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 815784 ave 815784 max 815784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815784 Ave neighs/atom = 407.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369428520829, Press = -0.404067492169595 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 Loop time of 22.808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066831 | 0.066831 | 0.066831 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.52 Other | | 0.01727 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816416 ave 816416 max 816416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816416 Ave neighs/atom = 408.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40319298811, Press = -0.907373780521743 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 Loop time of 23.0399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.836 | 22.836 | 22.836 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06734 | 0.06734 | 0.06734 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.52 Other | | 0.01739 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 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: 815836 ave 815836 max 815836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815836 Ave neighs/atom = 407.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41292235696, Press = -0.684158500595445 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 Loop time of 22.6871 on 1 procs for 1000 steps with 2000 atoms Performance: 3.808 ns/day, 6.302 hours/ns, 44.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.485 | 22.485 | 22.485 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066659 | 0.066659 | 0.066659 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.52 Other | | 0.0171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 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: 816088 ave 816088 max 816088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816088 Ave neighs/atom = 408.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410817972877, Press = -0.471298319912853 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 Loop time of 22.9498 on 1 procs for 1000 steps with 2000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.747 | 22.747 | 22.747 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06712 | 0.06712 | 0.06712 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.52 Other | | 0.01719 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 814820 ave 814820 max 814820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814820 Ave neighs/atom = 407.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430332128528, Press = -1.08238257591283 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 Loop time of 22.6591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.457 | 22.457 | 22.457 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066759 | 0.066759 | 0.066759 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1185 | 0.1185 | 0.1185 | 0.0 | 0.52 Other | | 0.0171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 816544 ave 816544 max 816544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816544 Ave neighs/atom = 408.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423927089231, Press = -0.277836224891899 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 Loop time of 22.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.769 ns/day, 6.368 hours/ns, 43.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.721 | 22.721 | 22.721 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066734 | 0.066734 | 0.066734 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.52 Other | | 0.01733 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 815758 ave 815758 max 815758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815758 Ave neighs/atom = 407.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399130235236, Press = -0.825874432665433 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 Loop time of 23.4732 on 1 procs for 1000 steps with 2000 atoms Performance: 3.681 ns/day, 6.520 hours/ns, 42.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.266 | 23.266 | 23.266 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06833 | 0.06833 | 0.06833 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.52 Other | | 0.01753 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383153432524, Press = -0.396280644670917 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 Loop time of 22.7692 on 1 procs for 1000 steps with 2000 atoms Performance: 3.795 ns/day, 6.325 hours/ns, 43.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.565 | 22.565 | 22.565 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066179 | 0.066179 | 0.066179 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.53 Other | | 0.01698 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 816120 ave 816120 max 816120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816120 Ave neighs/atom = 408.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382112716838, Press = -1.3280446093387 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 Loop time of 22.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.762 ns/day, 6.380 hours/ns, 43.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.761 | 22.761 | 22.761 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.53 Other | | 0.01722 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 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: 815548 ave 815548 max 815548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815548 Ave neighs/atom = 407.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376048193033, Press = -0.14953999231587 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 Loop time of 23.0098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.755 ns/day, 6.392 hours/ns, 43.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.806 | 22.806 | 22.806 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067145 | 0.067145 | 0.067145 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.52 Other | | 0.01721 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 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: 816998 ave 816998 max 816998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816998 Ave neighs/atom = 408.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362769734239, Press = -0.93332573341322 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 Loop time of 22.947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.765 ns/day, 6.374 hours/ns, 43.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.744 | 22.744 | 22.744 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067303 | 0.067303 | 0.067303 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.119 | 0.119 | 0.119 | 0.0 | 0.52 Other | | 0.01711 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 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: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347343641795, Press = -0.44676449923627 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 Loop time of 23.1427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.938 | 22.938 | 22.938 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067323 | 0.067323 | 0.067323 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1196 | 0.1196 | 0.1196 | 0.0 | 0.52 Other | | 0.01741 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 815902 ave 815902 max 815902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815902 Ave neighs/atom = 407.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314756260454, Press = -0.974120079548069 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 Loop time of 22.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.769 ns/day, 6.367 hours/ns, 43.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.72 | 22.72 | 22.72 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066549 | 0.066549 | 0.066549 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.52 Other | | 0.01726 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 816076 ave 816076 max 816076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816076 Ave neighs/atom = 408.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304460764436, Press = -0.351500575431187 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 Loop time of 23.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.730 ns/day, 6.435 hours/ns, 43.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.961 | 22.961 | 22.961 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067372 | 0.067372 | 0.067372 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.52 Other | | 0.01748 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 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: 816286 ave 816286 max 816286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816286 Ave neighs/atom = 408.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318784666972, Press = -0.691211295422137 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 Loop time of 23.1714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.729 ns/day, 6.437 hours/ns, 43.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.967 | 22.967 | 22.967 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067106 | 0.067106 | 0.067106 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.52 Other | | 0.01744 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815356 ave 815356 max 815356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815356 Ave neighs/atom = 407.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33551195595, Press = -0.537914563869796 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 Loop time of 23.0623 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.406 hours/ns, 43.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.858 | 22.858 | 22.858 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0672 | 0.0672 | 0.0672 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.52 Other | | 0.01724 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816490 ave 816490 max 816490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816490 Ave neighs/atom = 408.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361687502149, Press = -0.588699971096519 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 Loop time of 22.8915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.774 ns/day, 6.359 hours/ns, 43.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.688 | 22.688 | 22.688 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067147 | 0.067147 | 0.067147 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.52 Other | | 0.01721 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 815164 ave 815164 max 815164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815164 Ave neighs/atom = 407.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368922748805, Press = -0.836609839748841 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 Loop time of 23.6848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.648 ns/day, 6.579 hours/ns, 42.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.477 | 23.477 | 23.477 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068197 | 0.068197 | 0.068197 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.52 Other | | 0.01777 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 816176 ave 816176 max 816176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816176 Ave neighs/atom = 408.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36659252825, Press = -0.359216178458144 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 Loop time of 23.2899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06739 | 0.06739 | 0.06739 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.52 Other | | 0.01753 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 815478 ave 815478 max 815478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815478 Ave neighs/atom = 407.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356249362763, Press = -1.08367451278956 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 105000 -13402.973 -13402.973 -13469.724 -13469.724 258.3321 258.3321 31159.108 31159.108 1080.6722 1080.6722 Loop time of 23.2278 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.452 hours/ns, 43.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.023 | 23.023 | 23.023 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067543 | 0.067543 | 0.067543 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11994 | 0.11994 | 0.11994 | 0.0 | 0.52 Other | | 0.01735 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 816282 ave 816282 max 816282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816282 Ave neighs/atom = 408.141 Neighbor list builds = 0 Dangerous builds = 0 31178.8472777593 LAMMPS calculation completed