LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000452042 secs Initial system volume: 43544.4051709683 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17411.179 -17411.179 -17542.035 -17542.035 253.15 253.15 43544.405 43544.405 3209.8296 3209.8296 1000 -17275.696 -17275.696 -17406.302 -17406.302 252.6657 252.6657 43862.136 43862.136 -719.20834 -719.20834 Loop time of 82.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.851 hours/ns, 12.156 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.584 | 81.584 | 81.584 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26747 | 0.26747 | 0.26747 | 0.0 | 0.33 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.3886 | 0.3886 | 0.3886 | 0.0 | 0.47 Other | | 0.02307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17275.696 -17275.696 -17406.302 -17406.302 252.6657 252.6657 43862.136 43862.136 -719.20834 -719.20834 2000 -17282.473 -17282.473 -17411.594 -17411.594 249.79383 249.79383 43832.128 43832.128 -6.650013 -6.650013 Loop time of 85.8813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.856 hours/ns, 11.644 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.083 | 85.083 | 85.083 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 0.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.66798 | 0.66798 | 0.66798 | 0.0 | 0.78 Other | | 0.02303 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3286e+06 ave 1.3286e+06 max 1.3286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328596 Ave neighs/atom = 332.149 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17282.473 -17282.473 -17411.594 -17411.594 249.79383 249.79383 43832.128 43832.128 -6.650013 -6.650013 3000 -17282.807 -17282.807 -17412.602 -17412.602 251.09746 251.09746 43796.965 43796.965 1242.2148 1242.2148 Loop time of 89.1441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.762 hours/ns, 11.218 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.449 | 88.449 | 88.449 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42719 | 0.42719 | 0.42719 | 0.0 | 0.48 Other | | 0.1209 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32968e+06 ave 1.32968e+06 max 1.32968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329678 Ave neighs/atom = 332.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17282.807 -17282.807 -17412.602 -17412.602 251.09746 251.09746 43796.965 43796.965 1242.2148 1242.2148 4000 -17279.48 -17279.48 -17407.542 -17407.542 247.7448 247.7448 43864.952 43864.952 -1021.1242 -1021.1242 Loop time of 92.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.696 hours/ns, 10.810 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.715 | 91.715 | 91.715 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22739 | 0.22739 | 0.22739 | 0.0 | 0.25 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.53982 | 0.53982 | 0.53982 | 0.0 | 0.58 Other | | 0.02302 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33075e+06 ave 1.33075e+06 max 1.33075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330754 Ave neighs/atom = 332.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17279.48 -17279.48 -17407.542 -17407.542 247.7448 247.7448 43864.952 43864.952 -1021.1242 -1021.1242 5000 -17283.778 -17283.778 -17414.308 -17414.308 252.51775 252.51775 43831.94 43831.94 -61.321173 -61.321173 Loop time of 88.4877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.580 hours/ns, 11.301 timesteps/s 3s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.244 | 90.244 | 90.244 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.58073 | 0.58073 | 0.58073 | 0.0 | 0.64 Other | | 0.06312 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331560 Ave neighs/atom = 332.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.200889214834, Press = 210.966333001359 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17222.49 -17222.49 -17382.881 -17382.881 310.28583 310.28583 43942.318 43942.318 -1695.4579 -1695.4579 6000 -17217.97 -17217.97 -17377.425 -17377.425 308.47504 308.47504 43877.741 43877.741 1164.1283 1164.1283 Loop time of 86.2403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.956 hours/ns, 11.596 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.526 | 85.526 | 85.526 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45247 | 0.45247 | 0.45247 | 0.0 | 0.52 Other | | 0.1032 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32823e+06 ave 1.32823e+06 max 1.32823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328234 Ave neighs/atom = 332.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.699827277578, Press = 32.988329743701 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17217.97 -17217.97 -17377.425 -17377.425 308.47504 308.47504 43877.741 43877.741 1164.1283 1164.1283 7000 -17222.624 -17222.624 -17381.444 -17381.444 307.24679 307.24679 43908.875 43908.875 -476.927 -476.927 Loop time of 84.7482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.541 hours/ns, 11.800 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.213 | 84.213 | 84.213 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40475 | 0.40475 | 0.40475 | 0.0 | 0.48 Other | | 0.02293 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 1895 max 10895 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: 1.32976e+06 ave 1.32976e+06 max 1.32976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329756 Ave neighs/atom = 332.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973259683054, Press = -32.1089400867064 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17284.44 -17284.44 -17410.801 -17410.801 244.45413 244.45413 43897.433 43897.433 -2544.9996 -2544.9996 8000 -17281.467 -17281.467 -17409.403 -17409.403 247.49929 247.49929 43792.836 43792.836 1614.5658 1614.5658 Loop time of 84.8939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.582 hours/ns, 11.779 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.1 | 84.1 | 84.1 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30547 | 0.30547 | 0.30547 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39543 | 0.39543 | 0.39543 | 0.0 | 0.47 Other | | 0.09323 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32735e+06 ave 1.32735e+06 max 1.32735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327348 Ave neighs/atom = 331.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84746835963, Press = -4.46869930974223 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17281.467 -17281.467 -17409.403 -17409.403 247.49929 247.49929 43792.836 43792.836 1614.5658 1614.5658 9000 -17276.654 -17276.654 -17413.994 -17413.994 265.69225 265.69225 43835.561 43835.561 -129.13676 -129.13676 Loop time of 80.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.323 hours/ns, 12.444 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.727 | 79.727 | 79.727 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40452 | 0.40452 | 0.40452 | 0.0 | 0.50 Other | | 0.08328 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33195e+06 ave 1.33195e+06 max 1.33195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331954 Ave neighs/atom = 332.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942473768385, Press = -1.71732919225255 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17276.654 -17276.654 -17413.994 -17413.994 265.69225 265.69225 43835.561 43835.561 -129.13676 -129.13676 10000 -17282.86 -17282.86 -17410.628 -17410.628 247.17584 247.17584 43863.108 43863.108 -1135.6829 -1135.6829 Loop time of 88.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.619 hours/ns, 11.283 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88 | 88 | 88 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41872 | 0.41872 | 0.41872 | 0.0 | 0.47 Other | | 0.04329 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32879e+06 ave 1.32879e+06 max 1.32879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328794 Ave neighs/atom = 332.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173844636121, Press = -0.725494153533387 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17282.86 -17282.86 -17410.628 -17410.628 247.17584 247.17584 43863.108 43863.108 -1135.6829 -1135.6829 11000 -17282.313 -17282.313 -17412.742 -17412.742 252.32468 252.32468 43824.572 43824.572 321.80798 321.80798 Loop time of 94.1473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.152 hours/ns, 10.622 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.556 | 93.556 | 93.556 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18792 | 0.18792 | 0.18792 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38026 | 0.38026 | 0.38026 | 0.0 | 0.40 Other | | 0.02303 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32807e+06 ave 1.32807e+06 max 1.32807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328068 Ave neighs/atom = 332.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.072287307043, Press = -6.46807513972292 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17282.313 -17282.313 -17412.742 -17412.742 252.32468 252.32468 43824.572 43824.572 321.80798 321.80798 12000 -17285.287 -17285.287 -17416.996 -17416.996 254.79888 254.79888 43796.052 43796.052 1088.8746 1088.8746 Loop time of 90.7526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.209 hours/ns, 11.019 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.064 | 90.064 | 90.064 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20804 | 0.20804 | 0.20804 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41726 | 0.41726 | 0.41726 | 0.0 | 0.46 Other | | 0.06339 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32938e+06 ave 1.32938e+06 max 1.32938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329384 Ave neighs/atom = 332.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773061152593, Press = 5.92306125210073 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17285.287 -17285.287 -17416.996 -17416.996 254.79888 254.79888 43796.052 43796.052 1088.8746 1088.8746 13000 -17281.454 -17281.454 -17411.485 -17411.485 251.55283 251.55283 43883.52 43883.52 -1903.1005 -1903.1005 Loop time of 91.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.461 hours/ns, 10.910 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.751 | 90.751 | 90.751 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27858 | 0.27858 | 0.27858 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58676 | 0.58676 | 0.58676 | 0.0 | 0.64 Other | | 0.04355 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33058e+06 ave 1.33058e+06 max 1.33058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330578 Ave neighs/atom = 332.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.758311267336, Press = 0.171420839564896 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17281.454 -17281.454 -17411.485 -17411.485 251.55283 251.55283 43883.52 43883.52 -1903.1005 -1903.1005 14000 -17284.365 -17284.365 -17413.43 -17413.43 249.68602 249.68602 43815.982 43815.982 421.02143 421.02143 Loop time of 97.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.046 | 97.046 | 97.046 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.61508 | 0.61508 | 0.61508 | 0.0 | 0.63 Other | | 0.04342 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32684e+06 ave 1.32684e+06 max 1.32684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326836 Ave neighs/atom = 331.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.598341340531, Press = -5.74274439037932 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17284.365 -17284.365 -17413.43 -17413.43 249.68602 249.68602 43815.982 43815.982 421.02143 421.02143 15000 -17281.246 -17281.246 -17409.929 -17409.929 248.94502 248.94502 43801 43801 1272.5276 1272.5276 Loop time of 105.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.208 hours/ns, 9.510 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.1 | 104.1 | 104.1 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21846 | 0.21846 | 0.21846 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.72195 | 0.72195 | 0.72195 | 0.0 | 0.69 Other | | 0.1035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33001e+06 ave 1.33001e+06 max 1.33001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330008 Ave neighs/atom = 332.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.683811889362, Press = 1.54854763560488 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17281.246 -17281.246 -17409.929 -17409.929 248.94502 248.94502 43801 43801 1272.5276 1272.5276 16000 -17283.928 -17283.928 -17413.848 -17413.848 251.33837 251.33837 43862.443 43862.443 -1227.8898 -1227.8898 Loop time of 105.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.287 hours/ns, 9.485 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.54 | 104.54 | 104.54 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23879 | 0.23879 | 0.23879 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60569 | 0.60569 | 0.60569 | 0.0 | 0.57 Other | | 0.04332 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33201e+06 ave 1.33201e+06 max 1.33201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332008 Ave neighs/atom = 333.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.686499365533, Press = -0.374638637459048 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17283.928 -17283.928 -17413.848 -17413.848 251.33837 251.33837 43862.443 43862.443 -1227.8898 -1227.8898 17000 -17280.285 -17280.285 -17412.372 -17412.372 255.53075 255.53075 43826.478 43826.478 272.44912 272.44912 Loop time of 104.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.070 hours/ns, 9.556 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.84 | 103.84 | 103.84 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32477 | 0.32477 | 0.32477 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39656 | 0.39656 | 0.39656 | 0.0 | 0.38 Other | | 0.09325 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32774e+06 ave 1.32774e+06 max 1.32774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327736 Ave neighs/atom = 331.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.631821276152, Press = -4.6919365019888 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17280.285 -17280.285 -17412.372 -17412.372 255.53075 255.53075 43826.478 43826.478 272.44912 272.44912 18000 -17283.079 -17283.079 -17412.817 -17412.817 250.98605 250.98605 43752.172 43752.172 3096.2829 3096.2829 Loop time of 103.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.783 hours/ns, 9.651 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.57 | 102.57 | 102.57 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27154 | 0.27154 | 0.27154 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6991 | 0.6991 | 0.6991 | 0.0 | 0.67 Other | | 0.08357 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32945e+06 ave 1.32945e+06 max 1.32945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329448 Ave neighs/atom = 332.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.555103893564, Press = 5.28133944220247 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17283.079 -17283.079 -17412.817 -17412.817 250.98605 250.98605 43752.172 43752.172 3096.2829 3096.2829 19000 -17278.388 -17278.388 -17410.321 -17410.321 255.23247 255.23247 43874.18 43874.18 -1613.0969 -1613.0969 Loop time of 105.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.185 hours/ns, 9.518 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.29 | 104.29 | 104.29 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28863 | 0.28863 | 0.28863 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42587 | 0.42587 | 0.42587 | 0.0 | 0.41 Other | | 0.0633 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33367e+06 ave 1.33367e+06 max 1.33367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333670 Ave neighs/atom = 333.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.656892384539, Press = -0.474500410294258 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17278.388 -17278.388 -17410.321 -17410.321 255.23247 255.23247 43874.18 43874.18 -1613.0969 -1613.0969 20000 -17280.167 -17280.167 -17411.171 -17411.171 253.43713 253.43713 43819.648 43819.648 488.43792 488.43792 Loop time of 103.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.652 hours/ns, 9.695 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.24 | 102.24 | 102.24 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20871 | 0.20871 | 0.20871 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56649 | 0.56649 | 0.56649 | 0.0 | 0.55 Other | | 0.1336 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32673e+06 ave 1.32673e+06 max 1.32673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326730 Ave neighs/atom = 331.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.712230322403, Press = -1.72173286131908 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17280.167 -17280.167 -17411.171 -17411.171 253.43713 253.43713 43819.648 43819.648 488.43792 488.43792 21000 -17279.869 -17279.869 -17409.918 -17409.918 251.58857 251.58857 43829.599 43829.599 82.834117 82.834117 Loop time of 100.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.865 hours/ns, 9.969 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.371 | 99.371 | 99.371 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28082 | 0.28082 | 0.28082 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6188 | 0.6188 | 0.6188 | 0.0 | 0.62 Other | | 0.04334 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3297e+06 ave 1.3297e+06 max 1.3297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329698 Ave neighs/atom = 332.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874589149789, Press = -0.11935375644336 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17279.869 -17279.869 -17409.918 -17409.918 251.58857 251.58857 43829.599 43829.599 82.834117 82.834117 22000 -17279.027 -17279.027 -17410.616 -17410.616 254.56611 254.56611 43869.017 43869.017 -1350.4117 -1350.4117 Loop time of 101.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.147 hours/ns, 9.869 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.49 | 100.49 | 100.49 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21839 | 0.21839 | 0.21839 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54596 | 0.54596 | 0.54596 | 0.0 | 0.54 Other | | 0.07338 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32948e+06 ave 1.32948e+06 max 1.32948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329484 Ave neighs/atom = 332.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899330618833, Press = -0.357419298069821 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17279.027 -17279.027 -17410.616 -17410.616 254.56611 254.56611 43869.017 43869.017 -1350.4117 -1350.4117 23000 -17280.492 -17280.492 -17411.516 -17411.516 253.47611 253.47611 43811.352 43811.352 872.42138 872.42138 Loop time of 98.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.402 hours/ns, 10.137 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.811 | 97.811 | 97.811 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 0.17 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.60591 | 0.60591 | 0.60591 | 0.0 | 0.61 Other | | 0.06345 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32746e+06 ave 1.32746e+06 max 1.32746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327456 Ave neighs/atom = 331.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854931473428, Press = -3.72347791161569 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17280.492 -17280.492 -17411.516 -17411.516 253.47611 253.47611 43811.352 43811.352 872.42138 872.42138 24000 -17281.566 -17281.566 -17411.235 -17411.235 250.85428 250.85428 43790.066 43790.066 1611.2702 1611.2702 Loop time of 98.3063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.307 hours/ns, 10.172 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.549 | 97.549 | 97.549 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22848 | 0.22848 | 0.22848 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46528 | 0.46528 | 0.46528 | 0.0 | 0.47 Other | | 0.06346 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33013e+06 ave 1.33013e+06 max 1.33013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330126 Ave neighs/atom = 332.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825923596535, Press = 1.26003253281003 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17281.566 -17281.566 -17411.235 -17411.235 250.85428 250.85428 43790.066 43790.066 1611.2702 1611.2702 25000 -17283.083 -17283.083 -17412.188 -17412.188 249.76309 249.76309 43871.606 43871.606 -1632.37 -1632.37 Loop time of 92.4478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.680 hours/ns, 10.817 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.62 | 91.62 | 91.62 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22727 | 0.22727 | 0.22727 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53746 | 0.53746 | 0.53746 | 0.0 | 0.58 Other | | 0.06341 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3315e+06 ave 1.3315e+06 max 1.3315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331502 Ave neighs/atom = 332.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.749188688148, Press = 0.191294837407123 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17283.083 -17283.083 -17412.188 -17412.188 249.76309 249.76309 43871.606 43871.606 -1632.37 -1632.37 26000 -17281.603 -17281.603 -17408.908 -17408.908 246.27998 246.27998 43821.184 43821.184 435.48329 435.48329 Loop time of 90.9969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.277 hours/ns, 10.989 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.434 | 90.434 | 90.434 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32846 | 0.32846 | 0.32846 | 0.0 | 0.36 Other | | 0.08365 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3273e+06 ave 1.3273e+06 max 1.3273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327296 Ave neighs/atom = 331.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762265715964, Press = -1.85414453199875 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17281.603 -17281.603 -17408.908 -17408.908 246.27998 246.27998 43821.184 43821.184 435.48329 435.48329 27000 -17283.61 -17283.61 -17412.42 -17412.42 249.19175 249.19175 43808.685 43808.685 765.60643 765.60643 Loop time of 87.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.417 hours/ns, 11.376 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.243 | 87.243 | 87.243 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20851 | 0.20851 | 0.20851 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34664 | 0.34664 | 0.34664 | 0.0 | 0.39 Other | | 0.1035 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3297e+06 ave 1.3297e+06 max 1.3297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329704 Ave neighs/atom = 332.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.696327273212, Press = 1.15380656054785 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17283.61 -17283.61 -17412.42 -17412.42 249.19175 249.19175 43808.685 43808.685 765.60643 765.60643 28000 -17277.222 -17277.222 -17409.02 -17409.02 254.97171 254.97171 43874.68 43874.68 -1438.8453 -1438.8453 Loop time of 88.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.468 hours/ns, 11.352 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.446 | 87.446 | 87.446 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092843 | 0.092843 | 0.092843 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4648 | 0.4648 | 0.4648 | 0.0 | 0.53 Other | | 0.0832 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3302e+06 ave 1.3302e+06 max 1.3302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330202 Ave neighs/atom = 332.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.736161263894, Press = -0.666551273031923 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17277.222 -17277.222 -17409.02 -17409.02 254.97171 254.97171 43874.68 43874.68 -1438.8453 -1438.8453 29000 -17282.841 -17282.841 -17412.094 -17412.094 250.0491 250.0491 43808.547 43808.547 908.07666 908.07666 Loop time of 87.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.262 hours/ns, 11.449 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.632 | 86.632 | 86.632 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43996 | 0.43996 | 0.43996 | 0.0 | 0.50 Other | | 0.1019 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32764e+06 ave 1.32764e+06 max 1.32764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327638 Ave neighs/atom = 331.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814756068387, Press = -1.25003508325616 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17282.841 -17282.841 -17412.094 -17412.094 250.0491 250.0491 43808.547 43808.547 908.07666 908.07666 30000 -17277.789 -17277.789 -17410.785 -17410.785 257.28996 257.28996 43834.219 43834.219 92.545553 92.545553 Loop time of 84.762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.545 hours/ns, 11.798 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.847 | 83.847 | 83.847 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28599 | 0.28599 | 0.28599 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5662 | 0.5662 | 0.5662 | 0.0 | 0.67 Other | | 0.06332 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33063e+06 ave 1.33063e+06 max 1.33063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330632 Ave neighs/atom = 332.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862760956377, Press = 2.59489828531862 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17277.789 -17277.789 -17410.785 -17410.785 257.28996 257.28996 43834.219 43834.219 92.545553 92.545553 31000 -17282.902 -17282.902 -17411.879 -17411.879 249.51373 249.51373 43892.324 43892.324 -2356.1474 -2356.1474 Loop time of 89.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.818 hours/ns, 11.193 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.687 | 88.687 | 88.687 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42532 | 0.42532 | 0.42532 | 0.0 | 0.48 Other | | 0.08315 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32912e+06 ave 1.32912e+06 max 1.32912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329122 Ave neighs/atom = 332.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946370983741, Press = -2.24023271684235 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17282.902 -17282.902 -17411.879 -17411.879 249.51373 249.51373 43892.324 43892.324 -2356.1474 -2356.1474 32000 -17278.818 -17278.818 -17411.349 -17411.349 256.38895 256.38895 43813.212 43813.212 766.86503 766.86503 Loop time of 82.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.055 hours/ns, 12.049 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.218 | 82.218 | 82.218 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56535 | 0.56535 | 0.56535 | 0.0 | 0.68 Other | | 0.06497 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32573e+06 ave 1.32573e+06 max 1.32573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325726 Ave neighs/atom = 331.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95703528038, Press = -0.604991614179519 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17278.818 -17278.818 -17411.349 -17411.349 256.38895 256.38895 43813.212 43813.212 766.86503 766.86503 33000 -17284.44 -17284.44 -17413.074 -17413.074 248.85122 248.85122 43821.89 43821.89 285.57239 285.57239 Loop time of 79.738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.149 hours/ns, 12.541 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.093 | 79.093 | 79.093 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18789 | 0.18789 | 0.18789 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39396 | 0.39396 | 0.39396 | 0.0 | 0.49 Other | | 0.06319 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33017e+06 ave 1.33017e+06 max 1.33017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330174 Ave neighs/atom = 332.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933383727317, Press = 0.576748942163752 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17284.44 -17284.44 -17413.074 -17413.074 248.85122 248.85122 43821.89 43821.89 285.57239 285.57239 34000 -17280.762 -17280.762 -17412.594 -17412.594 255.03807 255.03807 43847.565 43847.565 -547.93633 -547.93633 Loop time of 78.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.789 hours/ns, 12.749 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.691 | 77.691 | 77.691 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2582 | 0.2582 | 0.2582 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44608 | 0.44608 | 0.44608 | 0.0 | 0.57 Other | | 0.04321 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3295e+06 ave 1.3295e+06 max 1.3295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329504 Ave neighs/atom = 332.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932439399167, Press = -1.17229752308697 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17280.762 -17280.762 -17412.594 -17412.594 255.03807 255.03807 43847.565 43847.565 -547.93633 -547.93633 35000 -17286.314 -17286.314 -17414.507 -17414.507 247.99661 247.99661 43764.384 43764.384 2483.0664 2483.0664 Loop time of 78.7544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.876 hours/ns, 12.698 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.12 | 78.12 | 78.12 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38383 | 0.38383 | 0.38383 | 0.0 | 0.49 Other | | 0.09284 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3288e+06 ave 1.3288e+06 max 1.3288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328800 Ave neighs/atom = 332.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894540688593, Press = 0.626617398976725 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17286.314 -17286.314 -17414.507 -17414.507 247.99661 247.99661 43764.384 43764.384 2483.0664 2483.0664 36000 -17280.545 -17280.545 -17412.151 -17412.151 254.60023 254.60023 43889.369 43889.369 -2205.2246 -2205.2246 Loop time of 92.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.673 hours/ns, 10.820 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.806 | 91.806 | 91.806 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16796 | 0.16796 | 0.16796 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37702 | 0.37702 | 0.37702 | 0.0 | 0.41 Other | | 0.07323 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33262e+06 ave 1.33262e+06 max 1.33262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332616 Ave neighs/atom = 333.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870071229705, Press = 1.17132931212129 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17280.545 -17280.545 -17412.151 -17412.151 254.60023 254.60023 43889.369 43889.369 -2205.2246 -2205.2246 37000 -17281.156 -17281.156 -17410.801 -17410.801 250.80687 250.80687 43841.241 43841.241 -362.76111 -362.76111 Loop time of 90.9948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.276 hours/ns, 10.990 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.071 | 90.071 | 90.071 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17831 | 0.17831 | 0.17831 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68241 | 0.68241 | 0.68241 | 0.0 | 0.75 Other | | 0.06325 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32635e+06 ave 1.32635e+06 max 1.32635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326354 Ave neighs/atom = 331.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872743181805, Press = -1.11360453015961 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17281.156 -17281.156 -17410.801 -17410.801 250.80687 250.80687 43841.241 43841.241 -362.76111 -362.76111 38000 -17285.165 -17285.165 -17414.397 -17414.397 250.00743 250.00743 43810.157 43810.157 628.31225 628.31225 Loop time of 88.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.571 hours/ns, 11.305 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.678 | 87.678 | 87.678 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18474 | 0.18474 | 0.18474 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.50723 | 0.50723 | 0.50723 | 0.0 | 0.57 Other | | 0.08359 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32861e+06 ave 1.32861e+06 max 1.32861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328606 Ave neighs/atom = 332.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874396973445, Press = 0.505715092608817 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17285.165 -17285.165 -17414.397 -17414.397 250.00743 250.00743 43810.157 43810.157 628.31225 628.31225 39000 -17280.317 -17280.317 -17410.265 -17410.265 251.39377 251.39377 43853.311 43853.311 -684.24072 -684.24072 Loop time of 84.6987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.527 hours/ns, 11.807 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.113 | 84.113 | 84.113 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16776 | 0.16776 | 0.16776 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3748 | 0.3748 | 0.3748 | 0.0 | 0.44 Other | | 0.04336 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32998e+06 ave 1.32998e+06 max 1.32998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329984 Ave neighs/atom = 332.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841031516893, Press = -0.175641071221315 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17280.317 -17280.317 -17410.265 -17410.265 251.39377 251.39377 43853.311 43853.311 -684.24072 -684.24072 40000 -17283.103 -17283.103 -17414.23 -17414.23 253.67462 253.67462 43822.164 43822.164 262.59784 262.59784 Loop time of 86.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.963 hours/ns, 11.592 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.59 | 85.59 | 85.59 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46622 | 0.46622 | 0.46622 | 0.0 | 0.54 Other | | 0.04341 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32891e+06 ave 1.32891e+06 max 1.32891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328906 Ave neighs/atom = 332.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859978447509, Press = -1.04824175152191 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17283.103 -17283.103 -17414.23 -17414.23 253.67462 253.67462 43822.164 43822.164 262.59784 262.59784 41000 -17279.243 -17279.243 -17412.291 -17412.291 257.38925 257.38925 43795.134 43795.134 1477.2338 1477.2338 Loop time of 81.9797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.772 hours/ns, 12.198 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.227 | 81.227 | 81.227 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21826 | 0.21826 | 0.21826 | 0.0 | 0.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.43128 | 0.43128 | 0.43128 | 0.0 | 0.53 Other | | 0.1035 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32914e+06 ave 1.32914e+06 max 1.32914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329136 Ave neighs/atom = 332.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907385513046, Press = 1.06033878053543 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17279.243 -17279.243 -17412.291 -17412.291 257.38925 257.38925 43795.134 43795.134 1477.2338 1477.2338 42000 -17279.116 -17279.116 -17411.742 -17411.742 256.57352 256.57352 43891.85 43891.85 -2161.4487 -2161.4487 Loop time of 82.2814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.856 hours/ns, 12.153 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.458 | 81.458 | 81.458 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25782 | 0.25782 | 0.25782 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54281 | 0.54281 | 0.54281 | 0.0 | 0.66 Other | | 0.02295 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3311e+06 ave 1.3311e+06 max 1.3311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331102 Ave neighs/atom = 332.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927794410026, Press = 0.00754293394659912 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17279.116 -17279.116 -17411.742 -17411.742 256.57352 256.57352 43891.85 43891.85 -2161.4487 -2161.4487 43000 -17282.422 -17282.422 -17414.584 -17414.584 255.67688 255.67688 43816.723 43816.723 601.6667 601.6667 Loop time of 81.9713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.770 hours/ns, 12.199 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.302 | 81.302 | 81.302 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43779 | 0.43779 | 0.43779 | 0.0 | 0.53 Other | | 0.04317 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32638e+06 ave 1.32638e+06 max 1.32638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326376 Ave neighs/atom = 331.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930442721443, Press = -0.944428591699113 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17282.422 -17282.422 -17414.584 -17414.584 255.67688 255.67688 43816.723 43816.723 601.6667 601.6667 44000 -17283.935 -17283.935 -17413.786 -17413.786 251.20457 251.20457 43825.431 43825.431 225.86817 225.86817 Loop time of 82.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.976 hours/ns, 12.090 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.164 | 82.164 | 82.164 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35581 | 0.35581 | 0.35581 | 0.0 | 0.43 Other | | 0.04412 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32994e+06 ave 1.32994e+06 max 1.32994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329936 Ave neighs/atom = 332.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920855948495, Press = 0.443886062043602 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17283.935 -17283.935 -17413.786 -17413.786 251.20457 251.20457 43825.431 43825.431 225.86817 225.86817 45000 -17279.376 -17279.376 -17411.93 -17411.93 256.43448 256.43448 43867.445 43867.445 -1233.0742 -1233.0742 Loop time of 81.8223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.728 hours/ns, 12.222 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.136 | 81.136 | 81.136 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50534 | 0.50534 | 0.50534 | 0.0 | 0.62 Other | | 0.06322 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32944e+06 ave 1.32944e+06 max 1.32944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329438 Ave neighs/atom = 332.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888721651663, Press = -0.37464677031991 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17279.376 -17279.376 -17411.93 -17411.93 256.43448 256.43448 43867.445 43867.445 -1233.0742 -1233.0742 46000 -17281.511 -17281.511 -17412.819 -17412.819 254.02453 254.02453 43774.096 43774.096 2388.3609 2388.3609 Loop time of 77.2003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.445 hours/ns, 12.953 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.541 | 76.541 | 76.541 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21713 | 0.21713 | 0.21713 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36944 | 0.36944 | 0.36944 | 0.0 | 0.48 Other | | 0.07308 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3275e+06 ave 1.3275e+06 max 1.3275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327500 Ave neighs/atom = 331.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887442286043, Press = -1.08361352457588 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17281.511 -17281.511 -17412.819 -17412.819 254.02453 254.02453 43774.096 43774.096 2388.3609 2388.3609 47000 -17276.416 -17276.416 -17407.492 -17407.492 253.57616 253.57616 43843.901 43843.901 -72.128513 -72.128513 Loop time of 84.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.364 hours/ns, 11.889 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.485 | 83.485 | 83.485 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38493 | 0.38493 | 0.38493 | 0.0 | 0.46 Other | | 0.1035 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33224e+06 ave 1.33224e+06 max 1.33224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332242 Ave neighs/atom = 333.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920554714145, Press = 1.56366755657488 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17276.416 -17276.416 -17407.492 -17407.492 253.57616 253.57616 43843.901 43843.901 -72.128513 -72.128513 48000 -17284.767 -17284.767 -17412.447 -17412.447 247.00582 247.00582 43863.483 43863.483 -1153.2191 -1153.2191 Loop time of 85.0836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.634 hours/ns, 11.753 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.377 | 84.377 | 84.377 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52528 | 0.52528 | 0.52528 | 0.0 | 0.62 Other | | 0.02324 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32969e+06 ave 1.32969e+06 max 1.32969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329686 Ave neighs/atom = 332.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935736537396, Press = -0.588469974652909 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17284.767 -17284.767 -17412.447 -17412.447 247.00582 247.00582 43863.483 43863.483 -1153.2191 -1153.2191 49000 -17282.915 -17282.915 -17412.616 -17412.616 250.91457 250.91457 43804.364 43804.364 1036.1629 1036.1629 Loop time of 82.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.873 hours/ns, 12.144 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.675 | 81.675 | 81.675 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18804 | 0.18804 | 0.18804 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4356 | 0.4356 | 0.4356 | 0.0 | 0.53 Other | | 0.04332 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32762e+06 ave 1.32762e+06 max 1.32762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327620 Ave neighs/atom = 331.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9524621875, Press = -0.307354267679592 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17282.915 -17282.915 -17412.616 -17412.616 250.91457 250.91457 43804.364 43804.364 1036.1629 1036.1629 50000 -17280.322 -17280.322 -17410.92 -17410.92 252.6506 252.6506 43819.661 43819.661 517.24806 517.24806 Loop time of 81.91 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.753 hours/ns, 12.209 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.163 | 81.163 | 81.163 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41535 | 0.41535 | 0.41535 | 0.0 | 0.51 Other | | 0.1635 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3307e+06 ave 1.3307e+06 max 1.3307e+06 mimin Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331674 Ave neighs/atom = 332.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864395188225, Press = 0.937399615221443 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17261.447 -17261.447 -17400.772 -17400.772 269.53349 269.53349 43813.421 43813.421 1659.9304 1659.9304 51000 -17261.476 -17261.476 -17404.084 -17404.084 275.88501 275.88501 43834.21 43834.21 648.08779 648.08779 Loop time of 80.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.281 hours/ns, 12.467 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.607 | 79.607 | 79.607 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40431 | 0.40431 | 0.40431 | 0.0 | 0.50 Other | | 0.04313 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33229e+06 ave 1.33229e+06 max 1.33229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332290 Ave neighs/atom = 333.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887786685569, Press = 1.29789840152336 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17261.476 -17261.476 -17404.084 -17404.084 275.88501 275.88501 43834.21 43834.21 648.08779 648.08779 52000 -17258.714 -17258.714 -17400.628 -17400.628 274.54154 274.54154 43855.916 43855.916 16.208798 16.208798 Loop time of 81.353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.598 hours/ns, 12.292 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.584 | 80.584 | 80.584 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4364 | 0.4364 | 0.4364 | 0.0 | 0.54 Other | | 0.1234 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33032e+06 ave 1.33032e+06 max 1.33032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330324 Ave neighs/atom = 332.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923275048702, Press = 1.2802074702932 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17258.714 -17258.714 -17400.628 -17400.628 274.54154 274.54154 43855.916 43855.916 16.208798 16.208798 53000 -17257.549 -17257.549 -17402.258 -17402.258 279.9488 279.9488 43874.179 43874.179 -659.82093 -659.82093 Loop time of 77.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.433 hours/ns, 12.960 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.542 | 76.542 | 76.542 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 0.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 0.50 Other | | 0.02322 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32974e+06 ave 1.32974e+06 max 1.32974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329738 Ave neighs/atom = 332.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914591661738, Press = 1.45280298052922 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17257.549 -17257.549 -17402.258 -17402.258 279.9488 279.9488 43874.179 43874.179 -659.82093 -659.82093 54000 -17259.771 -17259.771 -17400.821 -17400.821 272.86994 272.86994 43890.178 43890.178 -1293.0402 -1293.0402 Loop time of 78.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.897 hours/ns, 12.685 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.326 | 78.326 | 78.326 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33081 | 0.33081 | 0.33081 | 0.0 | 0.42 Other | | 0.04305 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32939e+06 ave 1.32939e+06 max 1.32939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329394 Ave neighs/atom = 332.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95849510898, Press = 1.4101076354238 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17259.771 -17259.771 -17400.821 -17400.821 272.86994 272.86994 43890.178 43890.178 -1293.0402 -1293.0402 55000 -17259.453 -17259.453 -17400.459 -17400.459 272.78568 272.78568 43918.078 43918.078 -2285.2385 -2285.2385 Loop time of 76.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.194 hours/ns, 13.106 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.621 | 75.621 | 75.621 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52563 | 0.52563 | 0.52563 | 0.0 | 0.69 Other | | 0.02329 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32773e+06 ave 1.32773e+06 max 1.32773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327730 Ave neighs/atom = 331.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977222998278, Press = 1.03184489699977 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17259.453 -17259.453 -17400.459 -17400.459 272.78568 272.78568 43918.078 43918.078 -2285.2385 -2285.2385 56000 -17259.413 -17259.413 -17402.205 -17402.205 276.24077 276.24077 43899.495 43899.495 -1718.4797 -1718.4797 Loop time of 74.6956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.749 hours/ns, 13.388 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.11 | 74.11 | 74.11 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39455 | 0.39455 | 0.39455 | 0.0 | 0.53 Other | | 0.02305 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32709e+06 ave 1.32709e+06 max 1.32709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327094 Ave neighs/atom = 331.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.028140805057, Press = 0.554352058164681 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17259.413 -17259.413 -17402.205 -17402.205 276.24077 276.24077 43899.495 43899.495 -1718.4797 -1718.4797 57000 -17258.696 -17258.696 -17400.378 -17400.378 274.0927 274.0927 43881.688 43881.688 -843.83236 -843.83236 Loop time of 72.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.130 hours/ns, 13.799 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.961 | 71.961 | 71.961 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32366 | 0.32366 | 0.32366 | 0.0 | 0.45 Other | | 0.06348 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32749e+06 ave 1.32749e+06 max 1.32749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327488 Ave neighs/atom = 331.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02891311663, Press = 0.495590804309536 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory 673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 Loop time of 67.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.716 hours/ns, 14.842 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.869 | 66.869 | 66.869 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33805 | 0.33805 | 0.33805 | 0.0 | 0.50 Other | | 0.04303 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33183e+06 ave 1.33183e+06 max 1.33183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331826 Ave neighs/atom = 332.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.641534812933, Press = 1.21358993243541 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 Loop time of 64.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.047 hours/ns, 15.392 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.517 | 64.517 | 64.517 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09684 | 0.09684 | 0.09684 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33277 | 0.33277 | 0.33277 | 0.0 | 0.51 Other | | 0.02268 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32938e+06 ave 1.32938e+06 max 1.32938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329376 Ave neighs/atom = 332.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.61191907747, Press = 2.05318920517755 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 Loop time of 69.7357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.371 hours/ns, 14.340 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.241 | 69.241 | 69.241 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18683 | 0.18683 | 0.18683 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2851 | 0.2851 | 0.2851 | 0.0 | 0.41 Other | | 0.0229 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33035e+06 ave 1.33035e+06 max 1.33035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330350 Ave neighs/atom = 332.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561255805028, Press = 0.72198949829572 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 Loop time of 76.6581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.294 hours/ns, 13.045 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.877 | 75.877 | 75.877 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1916 | 0.1916 | 0.1916 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56654 | 0.56654 | 0.56654 | 0.0 | 0.74 Other | | 0.02303 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32975e+06 ave 1.32975e+06 max 1.32975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329752 Ave neighs/atom = 332.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.548936552936, Press = 1.47309508289719 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 Loop time of 73.0566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.68 | 72.68 | 72.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087734 | 0.087734 | 0.087734 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26598 | 0.26598 | 0.26598 | 0.0 | 0.36 Other | | 0.02313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331560 Ave neighs/atom = 332.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581287727117, Press = 1.55221191256916 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 Loop time of 71.3214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.811 hours/ns, 14.021 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.857 | 70.857 | 70.857 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28443 | 0.28443 | 0.28443 | 0.0 | 0.40 Other | | 0.05279 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329830 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.589243777579, Press = 0.640412917177797 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 Loop time of 73.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.643 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.758 | 72.758 | 72.758 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35434 | 0.35434 | 0.35434 | 0.0 | 0.48 Other | | 0.02279 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33169e+06 ave 1.33169e+06 max 1.33169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331686 Ave neighs/atom = 332.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610120246809, Press = 2.463113722658 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 Loop time of 74.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.760 hours/ns, 13.381 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.147 | 74.147 | 74.147 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18801 | 0.18801 | 0.18801 | 0.0 | 0.25 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.35626 | 0.35626 | 0.35626 | 0.0 | 0.48 Other | | 0.04297 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3299e+06 ave 1.3299e+06 max 1.3299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329896 Ave neighs/atom = 332.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597494832569, Press = 0.0855821113236376 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 Loop time of 73.8575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.516 hours/ns, 13.540 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.187 | 73.187 | 73.187 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20806 | 0.20806 | 0.20806 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36557 | 0.36557 | 0.36557 | 0.0 | 0.49 Other | | 0.09695 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33024e+06 ave 1.33024e+06 max 1.33024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330242 Ave neighs/atom = 332.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591496343888, Press = 1.96358793506129 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 Loop time of 74.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.677 hours/ns, 13.434 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.88 | 73.88 | 73.88 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40591 | 0.40591 | 0.40591 | 0.0 | 0.55 Other | | 0.04322 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33242e+06 ave 1.33242e+06 max 1.33242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332420 Ave neighs/atom = 333.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59116688365, Press = 0.927847474733308 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 Loop time of 67.0702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.631 hours/ns, 14.910 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.349 | 66.349 | 66.349 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23159 | 0.23159 | 0.23159 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43702 | 0.43702 | 0.43702 | 0.0 | 0.65 Other | | 0.05296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32745e+06 ave 1.32745e+06 max 1.32745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327452 Ave neighs/atom = 331.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.576535002727, Press = 1.04739736886861 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 Loop time of 66.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.550 hours/ns, 14.974 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.267 | 66.267 | 66.267 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22756 | 0.22756 | 0.22756 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26426 | 0.26426 | 0.26426 | 0.0 | 0.40 Other | | 0.02277 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3316e+06 ave 1.3316e+06 max 1.3316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331602 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528489162505, Press = 1.26263159808974 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 Loop time of 63.0329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.509 hours/ns, 15.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.442 | 62.442 | 62.442 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 0.57 Other | | 0.08265 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32882e+06 ave 1.32882e+06 max 1.32882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328818 Ave neighs/atom = 332.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505007834065, Press = 0.876601877548447 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 Loop time of 63.359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.600 hours/ns, 15.783 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.854 | 62.854 | 62.854 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33427 | 0.33427 | 0.33427 | 0.0 | 0.53 Other | | 0.02293 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33208e+06 ave 1.33208e+06 max 1.33208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332084 Ave neighs/atom = 333.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46590885669, Press = 2.08415901695416 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 Loop time of 63.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.717 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.999 | 62.999 | 62.999 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43454 | 0.43454 | 0.43454 | 0.0 | 0.68 Other | | 0.04268 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32786e+06 ave 1.32786e+06 max 1.32786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327856 Ave neighs/atom = 331.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458798560439, Press = 0.100123380105457 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 Loop time of 63.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.036 | 63.036 | 63.036 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067136 | 0.067136 | 0.067136 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41312 | 0.41312 | 0.41312 | 0.0 | 0.65 Other | | 0.02265 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33099e+06 ave 1.33099e+06 max 1.33099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330994 Ave neighs/atom = 332.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444537256132, Press = 1.63940099103743 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 Loop time of 61.3257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.035 hours/ns, 16.306 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.912 | 60.912 | 60.912 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24355 | 0.24355 | 0.24355 | 0.0 | 0.40 Other | | 0.04276 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33054e+06 ave 1.33054e+06 max 1.33054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330542 Ave neighs/atom = 332.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444298114392, Press = 0.908903320855671 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 Loop time of 60.945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.929 hours/ns, 16.408 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.409 | 60.409 | 60.409 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.57 Other | | 0.06284 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447264971562, Press = 1.16691789125491 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 Loop time of 63.1078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.530 hours/ns, 15.846 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.675 | 62.675 | 62.675 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.42 Other | | 0.04263 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33101e+06 ave 1.33101e+06 max 1.33101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331014 Ave neighs/atom = 332.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440193212462, Press = 0.889141570528331 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 Loop time of 61.7944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.165 hours/ns, 16.183 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.319 | 61.319 | 61.319 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34465 | 0.34465 | 0.34465 | 0.0 | 0.56 Other | | 0.0229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32851e+06 ave 1.32851e+06 max 1.32851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328506 Ave neighs/atom = 332.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444572782314, Press = 0.867037672279892 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 Loop time of 61.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.042 hours/ns, 16.299 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.736 | 60.736 | 60.736 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44499 | 0.44499 | 0.44499 | 0.0 | 0.73 Other | | 0.04303 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33355e+06 ave 1.33355e+06 max 1.33355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333548 Ave neighs/atom = 333.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435765892587, Press = 1.47456167953263 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 Loop time of 54.395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.384 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.893 | 53.893 | 53.893 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.51 Other | | 0.07959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32784e+06 ave 1.32784e+06 max 1.32784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327842 Ave neighs/atom = 331.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419913402357, Press = 0.62537053202424 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 Loop time of 58.2212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.173 hours/ns, 17.176 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.768 | 57.768 | 57.768 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08755 | 0.08755 | 0.08755 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32233 | 0.32233 | 0.32233 | 0.0 | 0.55 Other | | 0.04333 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33261e+06 ave 1.33261e+06 max 1.33261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332610 Ave neighs/atom = 333.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40743207357, Press = 1.38036199521134 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 Loop time of 51.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.262 hours/ns, 19.477 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.009 | 51.009 | 51.009 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066661 | 0.066661 | 0.066661 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 0.48 Other | | 0.02281 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388954634776, Press = 0.727807582111191 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 Loop time of 51.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.209 hours/ns, 19.549 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.741 | 50.741 | 50.741 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086354 | 0.086354 | 0.086354 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30376 | 0.30376 | 0.30376 | 0.0 | 0.59 Other | | 0.02252 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33083e+06 ave 1.33083e+06 max 1.33083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330832 Ave neighs/atom = 332.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371774077001, Press = 1.05925638678363 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 Loop time of 58.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.176 hours/ns, 17.172 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.739 | 57.739 | 57.739 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087271 | 0.087271 | 0.087271 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36563 | 0.36563 | 0.36563 | 0.0 | 0.63 Other | | 0.04273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33003e+06 ave 1.33003e+06 max 1.33003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330034 Ave neighs/atom = 332.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356298851654, Press = 1.06963181550876 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 Loop time of 65.747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.291 | 65.291 | 65.291 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30481 | 0.30481 | 0.30481 | 0.0 | 0.46 Other | | 0.043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33059e+06 ave 1.33059e+06 max 1.33059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330588 Ave neighs/atom = 332.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351973779481, Press = 0.744999802788154 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 Loop time of 64.4912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.876 | 63.876 | 63.876 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41496 | 0.41496 | 0.41496 | 0.0 | 0.64 Other | | 0.04296 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32992e+06 ave 1.32992e+06 max 1.32992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329918 Ave neighs/atom = 332.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339066013209, Press = 0.835344424156623 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 Loop time of 66.7998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.556 hours/ns, 14.970 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.326 | 66.326 | 66.326 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28369 | 0.28369 | 0.28369 | 0.0 | 0.42 Other | | 0.04276 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33151e+06 ave 1.33151e+06 max 1.33151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331506 Ave neighs/atom = 332.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306669239486, Press = 1.16921601553358 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 Loop time of 67.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.802 hours/ns, 14.774 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.981 | 66.981 | 66.981 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45451 | 0.45451 | 0.45451 | 0.0 | 0.67 Other | | 0.02271 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32896e+06 ave 1.32896e+06 max 1.32896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328964 Ave neighs/atom = 332.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303560113182, Press = 0.228320707038316 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 Loop time of 66.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.258 | 66.258 | 66.258 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087552 | 0.087552 | 0.087552 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.53 Other | | 0.04285 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33263e+06 ave 1.33263e+06 max 1.33263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332634 Ave neighs/atom = 333.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337085193526, Press = 1.65887460343275 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 89000 -17198.63 -17198.63 -17368.027 -17368.027 327.71014 327.71014 43941.864 43941.864 -516.56483 -516.56483 Loop time of 69.034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.418 | 68.418 | 68.418 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38546 | 0.38546 | 0.38546 | 0.0 | 0.56 Other | | 0.04298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.32971e+06 ave 1.32971e+06 max 1.32971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329708 Ave neighs/atom = 332.427 Neighbor list builds = 0 Dangerous builds = 0 43925.258217114 LAMMPS calculation completed