LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 43665.9614516893 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5529 3959.5529 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4909 1692.4909 Loop time of 134.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.310 hours/ns, 7.445 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.06 | 134.06 | 134.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.03 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.17597 | 0.17597 | 0.17597 | 0.0 | 0.13 Other | | 0.03831 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4909 1692.4909 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51999 307.51999 44152.457 44152.457 686.24212 686.24212 Loop time of 133.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.117 hours/ns, 7.484 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.37 | 133.37 | 133.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.03 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.20079 | 0.20079 | 0.20079 | 0.0 | 0.15 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534974.0 ave 534974 max 534974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534974 Ave neighs/atom = 133.74350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64813 247.64813 44046.438 44046.438 1072.7765 1072.7765 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50598 -111.50598 Loop time of 138.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.400 hours/ns, 7.234 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.95 | 137.95 | 137.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098559 | 0.098559 | 0.098559 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.17653 | 0.17653 | 0.17653 | 0.0 | 0.13 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534932.0 ave 534932 max 534932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534932 Ave neighs/atom = 133.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50598 -111.50598 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15949 -268.15949 Loop time of 141.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.292 hours/ns, 7.070 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.18 | 141.18 | 141.18 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.15 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534976.0 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15949 -268.15949 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.5523 1228.5523 Loop time of 132.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.819 hours/ns, 7.544 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.31 | 132.31 | 132.31 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041127 | 0.041127 | 0.041127 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 0.13 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534822.0 ave 534822 max 534822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534822 Ave neighs/atom = 133.70550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.913477012376, Press = -532.83206976272 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.5523 1228.5523 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0544 -1397.0544 Loop time of 137.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.300 hours/ns, 7.253 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.66 | 137.66 | 137.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.12 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535276.0 ave 535276 max 535276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535276 Ave neighs/atom = 133.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808174781901, Press = -42.2789744728769 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0544 -1397.0544 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1704 1429.1704 Loop time of 133.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.218 hours/ns, 7.463 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.61 | 133.61 | 133.61 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078028 | 0.078028 | 0.078028 | 0.0 | 0.06 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.28145 | 0.28145 | 0.28145 | 0.0 | 0.21 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534718.0 ave 534718 max 534718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534718 Ave neighs/atom = 133.67950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028788320362, Press = -5.41000168625331 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1704 1429.1704 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60337 259.60337 44076.851 44076.851 -566.33502 -566.33502 Loop time of 134.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.462 hours/ns, 7.415 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.62 | 134.62 | 134.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.14 Other | | 0.0183 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535168.0 ave 535168 max 535168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535168 Ave neighs/atom = 133.79200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007077201214, Press = -29.3109428521721 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60337 259.60337 44076.851 44076.851 -566.33502 -566.33502 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26116 252.26116 44093.367 44093.367 -1040.9333 -1040.9333 Loop time of 137.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.309 hours/ns, 7.251 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.67 | 137.67 | 137.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044313 | 0.044313 | 0.044313 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18254 | 0.18254 | 0.18254 | 0.0 | 0.13 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535112.0 ave 535112 max 535112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535112 Ave neighs/atom = 133.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.578876927943, Press = -2.44062503516902 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26116 252.26116 44093.367 44093.367 -1040.9333 -1040.9333 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51193 253.51193 44030.478 44030.478 1715.3701 1715.3701 Loop time of 134.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.335 hours/ns, 7.440 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.12 | 134.12 | 134.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.22006 | 0.22006 | 0.22006 | 0.0 | 0.16 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535074.0 ave 535074 max 535074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535074 Ave neighs/atom = 133.76850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.499438227905, Press = -9.90854762237846 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51193 253.51193 44030.478 44030.478 1715.3701 1715.3701 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83366 249.83366 44110.878 44110.878 -1599.8488 -1599.8488 Loop time of 136.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.973 hours/ns, 7.315 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.46 | 136.46 | 136.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038552 | 0.038552 | 0.038552 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18046 | 0.18046 | 0.18046 | 0.0 | 0.13 Other | | 0.01815 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535040.0 ave 535040 max 535040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535040 Ave neighs/atom = 133.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.498970314748, Press = -9.4412667947784 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.70 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83003 280.83003 44125.851 44125.851 110.48369 110.48369 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82267 300.82267 44205.433 44205.433 -2993.2436 -2993.2436 Loop time of 139.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.614 hours/ns, 7.194 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.71 | 138.71 | 138.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058162 | 0.058162 | 0.058162 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.22226 | 0.22226 | 0.22226 | 0.0 | 0.16 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534138.0 ave 534138 max 534138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534138 Ave neighs/atom = 133.53450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636639947089, Press = 6.39569373974012 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82267 300.82267 44205.433 44205.433 -2993.2436 -2993.2436 13000 -17498.466 -17498.466 -17648.769 -17648.769 290.77106 290.77106 44190.727 44190.727 -2587.4797 -2587.4797 Loop time of 132.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.828 hours/ns, 7.543 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.34 | 132.34 | 132.34 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057819 | 0.057819 | 0.057819 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 0.12 Other | | 0.01799 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533922.0 ave 533922 max 533922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533922 Ave neighs/atom = 133.48050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693266883323, Press = -0.483226574390502 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17498.466 -17498.466 -17648.769 -17648.769 290.77106 290.77106 44190.727 44190.727 -2587.4797 -2587.4797 14000 -17494.861 -17494.861 -17645.885 -17645.885 292.16604 292.16604 44161.448 44161.448 -1062.379 -1062.379 Loop time of 132.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.929 hours/ns, 7.522 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.67 | 132.67 | 132.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073868 | 0.073868 | 0.073868 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.14 Other | | 0.01791 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534040.0 ave 534040 max 534040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534040 Ave neighs/atom = 133.51000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822595984271, Press = -2.23262771207058 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.861 -17494.861 -17645.885 -17645.885 292.16604 292.16604 44161.448 44161.448 -1062.379 -1062.379 15000 -17491.079 -17491.079 -17644.358 -17644.358 296.52888 296.52888 44141.07 44141.07 -27.015596 -27.015596 Loop time of 137.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.066 hours/ns, 7.297 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.7 | 136.7 | 136.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058719 | 0.058719 | 0.058719 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.26092 | 0.26092 | 0.26092 | 0.0 | 0.19 Other | | 0.01822 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534046.0 ave 534046 max 534046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534046 Ave neighs/atom = 133.51150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950948525167, Press = -0.814899850151041 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17491.079 -17491.079 -17644.358 -17644.358 296.52888 296.52888 44141.07 44141.07 -27.015596 -27.015596 16000 -17498.063 -17498.063 -17650.199 -17650.199 294.31849 294.31849 44116.906 44116.906 390.52495 390.52495 Loop time of 132.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.773 hours/ns, 7.554 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037959 | 0.037959 | 0.037959 | 0.0 | 0.03 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.12 Other | | 0.03819 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534988.0 ave 534988 max 534988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534988 Ave neighs/atom = 133.74700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.425366354298, Press = -5.38769939069091 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.628 -17539.628 -17670.705 -17670.705 253.57736 253.57736 44129.338 44129.338 -2828.5573 -2828.5573 17000 -17535.401 -17535.401 -17668.394 -17668.394 257.28484 257.28484 44019.826 44019.826 2019.8861 2019.8861 Loop time of 135.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.732 hours/ns, 7.362 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.54 | 135.54 | 135.54 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.22495 | 0.22495 | 0.22495 | 0.0 | 0.17 Other | | 0.02846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534952.0 ave 534952 max 534952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534952 Ave neighs/atom = 133.73800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.575765388332, Press = -0.714864712930919 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.401 -17535.401 -17668.394 -17668.394 257.28484 257.28484 44019.826 44019.826 2019.8861 2019.8861 18000 -17534.399 -17534.399 -17664.106 -17664.106 250.9272 250.9272 44084.489 44084.489 -358.82284 -358.82284 Loop time of 137.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.162 hours/ns, 7.279 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.11 | 137.11 | 137.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038377 | 0.038377 | 0.038377 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.20096 | 0.20096 | 0.20096 | 0.0 | 0.15 Other | | 0.03831 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535074.0 ave 535074 max 535074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535074 Ave neighs/atom = 133.76850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.66360043, Press = -1.92556425441481 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.224 -17459.224 -17626.765 -17626.765 324.12005 324.12005 44180.073 44180.073 541.7858 541.7858 19000 -17453.772 -17453.772 -17623.218 -17623.218 327.80418 327.80418 44198.701 44198.701 111.12315 111.12315 Loop time of 135.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.665 hours/ns, 7.375 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.33 | 135.33 | 135.33 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.20517 | 0.20517 | 0.20517 | 0.0 | 0.15 Other | | 0.01824 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533184.0 ave 533184 max 533184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533184 Ave neighs/atom = 133.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527999526608, Press = -2.02406661665197 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.772 -17453.772 -17623.218 -17623.218 327.80418 327.80418 44198.701 44198.701 111.12315 111.12315 20000 -17452.897 -17452.897 -17625.379 -17625.379 333.67957 333.67957 44194.802 44194.802 171.61752 171.61752 Loop time of 135.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.674 hours/ns, 7.373 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.41 | 135.41 | 135.41 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.12 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532694.0 ave 532694 max 532694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532694 Ave neighs/atom = 133.17350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585722730577, Press = -2.13428733025855 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.897 -17452.897 -17625.379 -17625.379 333.67957 333.67957 44194.802 44194.802 171.61752 171.61752 21000 -17453.642 -17453.642 -17626.621 -17626.621 334.6401 334.6401 44205.402 44205.402 -463.44902 -463.44902 Loop time of 139.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.719 hours/ns, 7.174 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.14 | 139.14 | 139.14 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 0.04 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.12 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532990.0 ave 532990 max 532990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532990 Ave neighs/atom = 133.24750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.60581403184, Press = -2.29159088332041 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.642 -17453.642 -17626.621 -17626.621 334.6401 334.6401 44205.402 44205.402 -463.44902 -463.44902 22000 -17457.656 -17457.656 -17624.817 -17624.817 323.38536 323.38536 44225.728 44225.728 -1235.775 -1235.775 Loop time of 129.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.920 hours/ns, 7.733 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.1 | 129.1 | 129.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037695 | 0.037695 | 0.037695 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.12 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532946.0 ave 532946 max 532946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532946 Ave neighs/atom = 133.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.624085135621, Press = -0.632229788188987 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17457.656 -17457.656 -17624.817 -17624.817 323.38536 323.38536 44225.728 44225.728 -1235.775 -1235.775 23000 -17455.481 -17455.481 -17625.816 -17625.816 329.52561 329.52561 44169.277 44169.277 1112.8473 1112.8473 Loop time of 125.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.963 hours/ns, 7.945 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.63 | 125.63 | 125.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038504 | 0.039546 | 0.039546 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.19679 | 0.19679 | 0.19679 | 0.0 | 0.16 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535044.0 ave 535044 max 535044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535044 Ave neighs/atom = 133.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867278075704, Press = -3.13044975787542 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17534.868 -17534.868 -17664.563 -17664.563 250.9033 250.9033 44098.733 44098.733 -960.98511 -960.98511 24000 -17539.465 -17539.465 -17668.767 -17668.767 250.14314 250.14314 44037.024 44037.024 1165.2478 1165.2478 Loop time of 126.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.152 hours/ns, 7.902 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.27 | 126.27 | 126.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.16 Other | | 0.03805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534908.0 ave 534908 max 534908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534908 Ave neighs/atom = 133.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.79511130897, Press = -0.617432229526212 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17539.465 -17539.465 -17668.767 -17668.767 250.14314 250.14314 44037.024 44037.024 1165.2478 1165.2478 25000 -17536.365 -17536.365 -17666.855 -17666.855 252.44165 252.44165 44081.583 44081.583 -412.61656 -412.61656 Loop time of 127.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.492 hours/ns, 7.826 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.55 | 127.55 | 127.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.13 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535002.0 ave 535002 max 535002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535002 Ave neighs/atom = 133.75050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779384139819, Press = -4.81711755959598 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17536.365 -17536.365 -17666.855 -17666.855 252.44165 252.44165 44081.583 44081.583 -412.61656 -412.61656 26000 -17539.036 -17539.036 -17669.567 -17669.567 252.52154 252.52154 44086.429 44086.429 -957.97202 -957.97202 Loop time of 127.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.531 hours/ns, 7.818 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.65 | 127.65 | 127.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038443 | 0.038443 | 0.038443 | 0.0 | 0.03 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 0.16 Other | | 0.0181 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534950.0 ave 534950 max 534950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534950 Ave neighs/atom = 133.73750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800289019695, Press = -0.0225378736729561 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17539.036 -17539.036 -17669.567 -17669.567 252.52154 252.52154 44086.429 44086.429 -957.97202 -957.97202 27000 -17535.787 -17535.787 -17665.174 -17665.174 250.30813 250.30813 44049.492 44049.492 1014.452 1014.452 Loop time of 129.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.012 hours/ns, 7.714 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.38 | 129.38 | 129.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.03 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.20575 | 0.20575 | 0.20575 | 0.0 | 0.16 Other | | 0.01846 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534898.0 ave 534898 max 534898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534898 Ave neighs/atom = 133.72450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890731502037, Press = -2.64949122978381 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17535.787 -17535.787 -17665.174 -17665.174 250.30813 250.30813 44049.492 44049.492 1014.452 1014.452 28000 -17536.897 -17536.897 -17668.992 -17668.992 255.54816 255.54816 44079.108 44079.108 -531.43195 -531.43195 Loop time of 123.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.390 hours/ns, 8.077 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.59 | 123.59 | 123.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.13 Other | | 0.01787 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534912.0 ave 534912 max 534912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534912 Ave neighs/atom = 133.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907642715525, Press = -1.73036531730646 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17536.897 -17536.897 -17668.992 -17668.992 255.54816 255.54816 44079.108 44079.108 -531.43195 -531.43195 29000 -17536.842 -17536.842 -17669.225 -17669.225 256.10332 256.10332 44056.585 44056.585 470.43622 470.43622 Loop time of 125.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.845 hours/ns, 7.972 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.22 | 125.22 | 125.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043554 | 0.043554 | 0.043554 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.13 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535022.0 ave 535022 max 535022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535022 Ave neighs/atom = 133.75550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933858268881, Press = -1.60653435430017 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17536.842 -17536.842 -17669.225 -17669.225 256.10332 256.10332 44056.585 44056.585 470.43622 470.43622 30000 -17536.292 -17536.292 -17667.038 -17667.038 252.93664 252.93664 44079.081 44079.081 -377.0223 -377.0223 Loop time of 124.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.620 hours/ns, 8.024 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.37 | 124.37 | 124.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.2015 | 0.2015 | 0.2015 | 0.0 | 0.16 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535126.0 ave 535126 max 535126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535126 Ave neighs/atom = 133.78150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96532745853, Press = -2.97949775754241 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17536.292 -17536.292 -17667.038 -17667.038 252.93664 252.93664 44079.081 44079.081 -377.0223 -377.0223 31000 -17537.828 -17537.828 -17668.014 -17668.014 251.85376 251.85376 44079.935 44079.935 -454.36973 -454.36973 Loop time of 123.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.370 hours/ns, 8.082 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.51 | 123.51 | 123.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16403 | 0.16403 | 0.16403 | 0.0 | 0.13 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534982.0 ave 534982 max 534982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534982 Ave neighs/atom = 133.74550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029503310585, Press = 0.313848604803046 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17537.828 -17537.828 -17668.014 -17668.014 251.85376 251.85376 44079.935 44079.935 -454.36973 -454.36973 32000 -17536.061 -17536.061 -17667.897 -17667.897 255.04631 255.04631 44029.006 44029.006 1698.5 1698.5 Loop time of 121.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.619 hours/ns, 8.262 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.77 | 120.77 | 120.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.15 Other | | 0.03807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534978.0 ave 534978 max 534978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534978 Ave neighs/atom = 133.74450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068085223154, Press = -2.75542527785591 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17536.061 -17536.061 -17667.897 -17667.897 255.04631 255.04631 44029.006 44029.006 1698.5 1698.5 33000 -17536.801 -17536.801 -17669.969 -17669.969 257.62253 257.62253 44109.656 44109.656 -1900.8482 -1900.8482 Loop time of 121.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.814 hours/ns, 8.215 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.49 | 121.49 | 121.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.03 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.18084 | 0.18084 | 0.18084 | 0.0 | 0.15 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535036.0 ave 535036 max 535036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535036 Ave neighs/atom = 133.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.09459876114, Press = -1.30716928756077 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17536.801 -17536.801 -17669.969 -17669.969 257.62253 257.62253 44109.656 44109.656 -1900.8482 -1900.8482 34000 -17538.154 -17538.154 -17668.185 -17668.185 251.5551 251.5551 44028.201 44028.201 1651.2157 1651.2157 Loop time of 121.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.839 hours/ns, 8.209 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.58 | 121.58 | 121.58 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038827 | 0.038827 | 0.038827 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.15 Other | | 0.01807 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534972.0 ave 534972 max 534972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534972 Ave neighs/atom = 133.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092923928781, Press = -0.537842706888539 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17538.154 -17538.154 -17668.185 -17668.185 251.5551 251.5551 44028.201 44028.201 1651.2157 1651.2157 35000 -17535.467 -17535.467 -17666.296 -17666.296 253.0979 253.0979 44089.897 44089.897 -756.62704 -756.62704 Loop time of 123.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.206 hours/ns, 8.121 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.89 | 122.89 | 122.89 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038265 | 0.038265 | 0.038265 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.20098 | 0.20098 | 0.20098 | 0.0 | 0.16 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535150.0 ave 535150 max 535150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535150 Ave neighs/atom = 133.78750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.073711295261, Press = -2.81087803368018 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17535.467 -17535.467 -17666.296 -17666.296 253.0979 253.0979 44089.897 44089.897 -756.62704 -756.62704 36000 -17534.183 -17534.183 -17666.49 -17666.49 255.95542 255.95542 44074.601 44074.601 -109.21915 -109.21915 Loop time of 122.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.088 hours/ns, 8.149 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.49 | 122.49 | 122.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 0.03 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16984 | 0.16984 | 0.16984 | 0.0 | 0.14 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534962.0 ave 534962 max 534962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534962 Ave neighs/atom = 133.74050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066842907562, Press = -0.367440275544097 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17534.183 -17534.183 -17666.49 -17666.49 255.95542 255.95542 44074.601 44074.601 -109.21915 -109.21915 37000 -17534.816 -17534.816 -17665.063 -17665.063 251.97099 251.97099 44061.487 44061.487 566.75257 566.75257 Loop time of 122.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.153 hours/ns, 8.133 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.73 | 122.73 | 122.73 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.13 Other | | 0.01796 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534968.0 ave 534968 max 534968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534968 Ave neighs/atom = 133.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14671812874, Press = -1.61983913654044 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17534.816 -17534.816 -17665.063 -17665.063 251.97099 251.97099 44061.487 44061.487 566.75257 566.75257 38000 -17536.406 -17536.406 -17667.287 -17667.287 253.19846 253.19846 44082.164 44082.164 -492.51256 -492.51256 Loop time of 117.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.618 hours/ns, 8.516 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.21 | 117.21 | 117.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.14 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534986.0 ave 534986 max 534986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534986 Ave neighs/atom = 133.74650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160998898085, Press = -1.45997027009054 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17536.406 -17536.406 -17667.287 -17667.287 253.19846 253.19846 44082.164 44082.164 -492.51256 -492.51256 39000 -17540.398 -17540.398 -17669.473 -17669.473 249.70382 249.70382 44054.057 44054.057 427.75287 427.75287 Loop time of 120.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.609 hours/ns, 8.265 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.76 | 120.76 | 120.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03738 | 0.03738 | 0.03738 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.14 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535040.0 ave 535040 max 535040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535040 Ave neighs/atom = 133.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173148140658, Press = -0.716955834633004 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17540.398 -17540.398 -17669.473 -17669.473 249.70382 249.70382 44054.057 44054.057 427.75287 427.75287 40000 -17536.353 -17536.353 -17667.399 -17667.399 253.51658 253.51658 44058.201 44058.201 468.99088 468.99088 Loop time of 119.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.272 hours/ns, 8.349 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.54 | 119.54 | 119.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039676 | 0.039676 | 0.039676 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.13 Other | | 0.03848 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535212.0 ave 535212 max 535212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535212 Ave neighs/atom = 133.80300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13211633693, Press = -2.62869769162422 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17536.353 -17536.353 -17667.399 -17667.399 253.51658 253.51658 44058.201 44058.201 468.99088 468.99088 41000 -17538.351 -17538.351 -17668.125 -17668.125 251.05484 251.05484 44115.6 44115.6 -2052.3494 -2052.3494 Loop time of 119.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.156 hours/ns, 8.378 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.14 | 119.14 | 119.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.14 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534960.0 ave 534960 max 534960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534960 Ave neighs/atom = 133.74000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.131999288408, Press = -0.262022726457392 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17538.351 -17538.351 -17668.125 -17668.125 251.05484 251.05484 44115.6 44115.6 -2052.3494 -2052.3494 42000 -17536.793 -17536.793 -17668.577 -17668.577 254.94466 254.94466 44019.481 44019.481 1972.0903 1972.0903 Loop time of 124.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.534 hours/ns, 8.044 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.07 | 124.07 | 124.07 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05754 | 0.05754 | 0.05754 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.17998 | 0.17998 | 0.17998 | 0.0 | 0.14 Other | | 0.01798 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535002.0 ave 535002 max 535002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535002 Ave neighs/atom = 133.75050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1241802776, Press = -1.18598231360309 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17536.793 -17536.793 -17668.577 -17668.577 254.94466 254.94466 44019.481 44019.481 1972.0903 1972.0903 43000 -17536.448 -17536.448 -17667.89 -17667.89 254.28411 254.28411 44098.493 44098.493 -1303.8461 -1303.8461 Loop time of 121.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.846 hours/ns, 8.207 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.61 | 121.61 | 121.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057782 | 0.057782 | 0.057782 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.13 Other | | 0.01811 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535156.0 ave 535156 max 535156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535156 Ave neighs/atom = 133.78900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.132643747831, Press = -1.56726590133543 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17536.448 -17536.448 -17667.89 -17667.89 254.28411 254.28411 44098.493 44098.493 -1303.8461 -1303.8461 44000 -17536.759 -17536.759 -17667.99 -17667.99 253.87483 253.87483 44056.434 44056.434 469.58596 469.58596 Loop time of 119.397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.166 hours/ns, 8.375 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.18 | 119.18 | 119.18 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.03 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.13 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534986.0 ave 534986 max 534986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534986 Ave neighs/atom = 133.74650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129669537123, Press = -0.473832366984451 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17536.759 -17536.759 -17667.99 -17667.99 253.87483 253.87483 44056.434 44056.434 469.58596 469.58596 45000 -17541.848 -17541.848 -17670.116 -17670.116 248.14303 248.14303 44060.269 44060.269 11.035938 11.035938 Loop time of 109.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.391 hours/ns, 9.140 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.19 | 109.19 | 109.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.14 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534988.0 ave 534988 max 534988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534988 Ave neighs/atom = 133.74700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127126015585, Press = -1.60894006289844 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17541.848 -17541.848 -17670.116 -17670.116 248.14303 248.14303 44060.269 44060.269 11.035938 11.035938 46000 -17536.682 -17536.682 -17668.54 -17668.54 255.08728 255.08728 44079.305 44079.305 -565.7886 -565.7886 Loop time of 107.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.954 hours/ns, 9.274 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.62 | 107.62 | 107.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.15 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535068.0 ave 535068 max 535068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535068 Ave neighs/atom = 133.76700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109984795451, Press = -0.926480625203523 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17536.682 -17536.682 -17668.54 -17668.54 255.08728 255.08728 44079.305 44079.305 -565.7886 -565.7886 47000 -17540.367 -17540.367 -17670.905 -17670.905 252.53446 252.53446 44048.038 44048.038 524.32524 524.32524 Loop time of 107.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.777 hours/ns, 9.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.99 | 106.99 | 106.99 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.15 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535024.0 ave 535024 max 535024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535024 Ave neighs/atom = 133.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077475069531, Press = -1.16721668668447 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17540.367 -17540.367 -17670.905 -17670.905 252.53446 252.53446 44048.038 44048.038 524.32524 524.32524 48000 -17538.403 -17538.403 -17668.151 -17668.151 251.0065 251.0065 44086.561 44086.561 -852.59232 -852.59232 Loop time of 107.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.903 hours/ns, 9.289 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.43 | 107.43 | 107.43 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037665 | 0.037665 | 0.037665 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.15 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histo: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534576.0 ave 534576 max 534576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534576 Ave neighs/atom = 133.64400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889522454674, Press = -0.897933535438262 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17513.661 -17513.661 -17657.326 -17657.326 277.92952 277.92952 44099.145 44099.145 15.63634 15.63634 49000 -17522.609 -17522.609 -17660.246 -17660.246 266.26982 266.26982 44086.172 44086.172 176.28055 176.28055 Loop time of 107.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.864 hours/ns, 9.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.3 | 107.3 | 107.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036882 | 0.036882 | 0.036882 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.15 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534544.0 ave 534544 max 534544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534544 Ave neighs/atom = 133.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873675969812, Press = -0.404971882305616 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17522.609 -17522.609 -17660.246 -17660.246 266.26982 266.26982 44086.172 44086.172 176.28055 176.28055 50000 -17513.196 -17513.196 -17655.421 -17655.421 275.1433 275.1433 44096.209 44096.209 368.04408 368.04408 Loop time of 102.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.584 hours/ns, 9.718 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.69 | 102.69 | 102.69 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035988 | 0.035988 | 0.035988 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.15 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534806.0 ave 534806 max 534806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534806 Ave neighs/atom = 133.70150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860186061627, Press = -0.698868812582933 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17513.196 -17513.196 -17655.421 -17655.421 275.1433 275.1433 44096.209 44096.209 368.04408 368.04408 51000 -17513.178 -17513.178 -17657.473 -17657.473 279.1492 279.1492 44091.123 44091.123 433.38811 433.38811 Loop time of 103.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.37 | 103.37 | 103.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.15 Other | | 0.01739 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534608.0 ave 534608 max 534608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534608 Ave neighs/atom = 133.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863680216094, Press = 0.124290213163574 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17513.178 -17513.178 -17657.473 -17657.473 279.1492 279.1492 44091.123 44091.123 433.38811 433.38811 52000 -17518.546 -17518.546 -17657.806 -17657.806 269.40843 269.40843 44135.183 44135.183 -1560.1434 -1560.1434 Loop time of 103.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.843 hours/ns, 9.631 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036258 | 0.036258 | 0.036258 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.15 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534746.0 ave 534746 max 534746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534746 Ave neighs/atom = 133.68650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894809033553, Press = -0.586181002206775 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17518.546 -17518.546 -17657.806 -17657.806 269.40843 269.40843 44135.183 44135.183 -1560.1434 -1560.1434 53000 -17513.453 -17513.453 -17657.291 -17657.291 278.26351 278.26351 44074.341 44074.341 1116.5283 1116.5283 Loop time of 101.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.176 hours/ns, 9.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.23 | 101.23 | 101.23 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035744 | 0.035744 | 0.035744 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.15 Other | | 0.01724 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534506.0 ave 534506 max 534506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534506 Ave neighs/atom = 133.62650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89723943735, Press = -1.43179229811873 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17513.453 -17513.453 -17657.291 -17657.291 278.26351 278.26351 44074.341 44074.341 1116.5283 1116.5283 54000 -17513.799 -17513.799 -17657.224 -17657.224 277.4647 277.4647 44084.831 44084.831 696.05488 696.05488 Loop time of 99.5118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.642 hours/ns, 10.049 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.309 | 99.309 | 99.309 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035064 | 0.035064 | 0.035064 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.15 Other | | 0.01694 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534736.0 ave 534736 max 534736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534736 Ave neighs/atom = 133.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907493169251, Press = 0.698324197495913 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17513.799 -17513.799 -17657.224 -17657.224 277.4647 277.4647 44084.831 44084.831 696.05488 696.05488 55000 -17515.961 -17515.961 -17656.966 -17656.966 272.78269 272.78269 44125.801 44125.801 -1048.6777 -1048.6777 Loop time of 100.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.846 hours/ns, 9.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.04 | 100.04 | 100.04 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.15 Other | | 0.01728 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534650.0 ave 534650 max 534650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534650 Ave neighs/atom = 133.66250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950516953944, Press = -0.614031068584193 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.961 -17515.961 -17656.966 -17656.966 272.78269 272.78269 44125.801 44125.801 -1048.6777 -1048.6777 56000 -17511.62 -17511.62 -17655.933 -17655.933 279.1848 279.1848 44096.545 44096.545 356.79442 356.79442 Loop time of 100.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.829 hours/ns, 9.982 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.983 | 99.983 | 99.983 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.15 Other | | 0.01702 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534638.0 ave 534638 max 534638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534638 Ave neighs/atom = 133.65950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969084370057, Press = -0.713291849774722 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17511.62 -17511.62 -17655.933 -17655.933 279.1848 279.1848 44096.545 44096.545 356.79442 356.79442 57000 -17517.146 -17517.146 -17659.734 -17659.734 275.84605 275.84605 44093.986 44093.986 -5.387593 -5.387593 Loop time of 98.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.932 | 97.932 | 97.932 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034704 | 0.034704 | 0.034704 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.15 Other | | 0.01689 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534664.0 ave 534664 max 534664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534664 Ave neighs/atom = 133.66600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983973828324, Press = -0.241297080497248 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.146 -17517.146 -17659.734 -17659.734 275.84605 275.84605 44093.986 44093.986 -5.387593 -5.387593 58000 -17512.925 -17512.925 -17657.277 -17657.277 279.25924 279.25924 44115.978 44115.978 -621.1611 -621.1611 Loop time of 99.8512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.736 hours/ns, 10.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.648 | 99.648 | 99.648 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035103 | 0.035103 | 0.035103 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.15 Other | | 0.01705 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534684.0 ave 534684 max 534684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534684 Ave neighs/atom = 133.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.995505837122, Press = -0.758767719574394 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.925 -17512.925 -17657.277 -17657.277 279.25924 279.25924 44115.978 44115.978 -621.1611 -621.1611 59000 -17517.364 -17517.364 -17656.961 -17656.961 270.05885 270.05885 44063.592 44063.592 1445.5254 1445.5254 Loop time of 99.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.764 hours/ns, 10.005 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.745 | 99.745 | 99.745 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 0.04 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.15 Other | | 0.01711 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534578.0 ave 534578 max 534578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534578 Ave neighs/atom = 133.64450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003495573039, Press = -0.310042329705836 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17517.364 -17517.364 -17656.961 -17656.961 270.05885 270.05885 44063.592 44063.592 1445.5254 1445.5254 60000 -17513.885 -17513.885 -17656.564 -17656.564 276.02202 276.02202 44131.162 44131.162 -1255.4519 -1255.4519 Loop time of 95.6602 on 1 proc000 steps with 4000 atoms Performance: 0.898 ns/day, 26.712 hours/ns, 10.399 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.962 | 95.962 | 95.962 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.15 Other | | 0.01661 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532936.0 ave 532936 max 532936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532936 Ave neighs/atom = 133.23400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70509318733, Press = -0.745639960193402 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17450.765 -17450.765 -17623.369 -17623.369 333.91396 333.91396 44159.41 44159.41 1791.5897 1791.5897 61000 -17460.181 -17460.181 -17626.856 -17626.856 322.44484 322.44484 44187.767 44187.767 102.25501 102.25501 Loop time of 102.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.403 hours/ns, 9.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.03 | 102.03 | 102.03 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.16 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533238.0 ave 533238 max 533238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533238 Ave neighs/atom = 133.30950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687261034622, Press = -1.29213303138741 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17460.181 -17460.181 -17626.856 -17626.856 322.44484 322.44484 44187.767 44187.767 102.25501 102.25501 62000 -17451.808 -17451.808 -17622.744 -17622.744 330.68576 330.68576 44244.843 44244.843 -1750.2524 -1750.2524 Loop time of 100.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.836 hours/ns, 9.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.99 | 99.99 | 99.99 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.04 Output | 7.12e-05 | 7.12e-05 | 7.12e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.16 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533104.0 ave 533104 max 533104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533104 Ave neighs/atom = 133.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665682190538, Press = -0.606481156892418 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17451.808 -17451.808 -17622.744 -17622.744 330.68576 330.68576 44244.843 44244.843 -1750.2524 -1750.2524 63000 -17457.405 -17457.405 -17628.594 -17628.594 331.17546 331.17546 44195.846 44195.846 -305.00137 -305.00137 Loop time of 100.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.825 hours/ns, 9.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.954 | 99.954 | 99.954 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.04 Output | 0.0001083 | 0.0001083 | 0.0001083 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.16 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532554.0 ave 532554 max 532554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532554 Ave neighs/atom = 133.13850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.63858703268, Press = 0.49749844922788 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17457.405 -17457.405 -17628.594 -17628.594 331.17546 331.17546 44195.846 44195.846 -305.00137 -305.00137 64000 -17454.803 -17454.803 -17627.457 -17627.457 334.0119 334.0119 44146.153 44146.153 1947.236 1947.236 Loop time of 99.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.684 hours/ns, 10.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.446 | 99.446 | 99.446 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 0.04 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.16 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532940.0 ave 532940 max 532940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532940 Ave neighs/atom = 133.23500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642378537562, Press = -0.234939210974004 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17454.803 -17454.803 -17627.457 -17627.457 334.0119 334.0119 44146.153 44146.153 1947.236 1947.236 65000 -17451.246 -17451.246 -17623.323 -17623.323 332.89389 332.89389 44198.253 44198.253 187.06169 187.06169 Loop time of 100.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.896 hours/ns, 9.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.21 | 100.21 | 100.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.04 Output | 8.88e-05 | 8.88e-05 | 8.88e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.16 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533242.0 ave 533242 max 533242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533242 Ave neighs/atom = 133.31050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620624866215, Press = -1.18099245438526 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17451.246 -17451.246 -17623.323 -17623.323 332.89389 332.89389 44198.253 44198.253 187.06169 187.06169 66000 -17457.792 -17457.792 -17627.555 -17627.555 328.41947 328.41947 44225.424 44225.424 -1454.9509 -1454.9509 Loop time of 100.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.844 hours/ns, 9.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.02 | 100.02 | 100.02 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 0.04 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.16 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532704.0 ave 532704 max 532704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532704 Ave neighs/atom = 133.17600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.628670873404, Press = -0.469392156831224 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17457.792 -17457.792 -17627.555 -17627.555 328.41947 328.41947 44225.424 44225.424 -1454.9509 -1454.9509 67000 -17453.446 -17453.446 -17624.98 -17624.98 331.84425 331.84425 44189.965 44189.965 359.18769 359.18769 Loop time of 99.1006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.528 hours/ns, 10.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.885 | 98.885 | 98.885 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03838 | 0.03838 | 0.03838 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.16 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532902.0 ave 532902 max 532902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532902 Ave neighs/atom = 133.22550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.606358804009, Press = 0.375730186103985 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17453.446 -17453.446 -17624.98 -17624.98 331.84425 331.84425 44189.965 44189.965 359.18769 359.18769 68000 -17456.283 -17456.283 -17630.618 -17630.618 337.26313 337.26313 44118.244 44118.244 2857.1846 2857.1846 Loop time of 100.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.819 hours/ns, 9.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.933 | 99.933 | 99.933 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038281 | 0.038281 | 0.038281 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.16 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532984.0 ave 532984 max 532984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532984 Ave neighs/atom = 133.24600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.5997947266, Press = -0.69785089647565 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17456.283 -17456.283 -17630.618 -17630.618 337.26313 337.26313 44118.244 44118.244 2857.1846 2857.1846 69000 -17450.309 -17450.309 -17624.033 -17624.033 336.07982 336.07982 44227.375 44227.375 -994.20092 -994.20092 Loop time of 97.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.214 hours/ns, 10.207 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.76 | 97.76 | 97.76 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.16 Other | | 0.01759 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533530.0 ave 533530 max 533530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533530 Ave neighs/atom = 133.38250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586595582299, Press = -1.44137769949302 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17450.309 -17450.309 -17624.033 -17624.033 336.07982 336.07982 44227.375 44227.375 -994.20092 -994.20092 70000 -17453.073 -17453.073 -17625.549 -17625.549 333.66671 333.66671 44226.651 44226.651 -1140.8141 -1140.8141 Loop time of 94.0988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.139 hours/ns, 10.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.897 | 93.897 | 93.897 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.16 Other | | 0.01677 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532832.0 ave 532832 max 532832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532832 Ave neighs/atom = 133.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585133906795, Press = -0.235264193876832 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17453.073 -17453.073 -17625.549 -17625.549 333.66671 333.66671 44226.651 44226.651 -1140.8141 -1140.8141 71000 -17458.045 -17458.045 -17627.783 -17627.783 328.36802 328.36802 44177.594 44177.594 479.25729 479.25729 Loop time of 94.5589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.266 hours/ns, 10.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.358 | 94.358 | 94.358 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.16 Other | | 0.0168 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532866.0 ave 532866 max 532866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532866 Ave neighs/atom = 133.21650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.587280793524, Press = 0.113037979938709 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17458.045 -17458.045 -17627.783 -17627.783 328.36802 328.36802 44177.594 44177.594 479.25729 479.25729 72000 -17450.654 -17450.654 -17624.748 -17624.748 336.79684 336.79684 44168.865 44168.865 1235.7052 1235.7052 Loop time of 94.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.188 hours/ns, 10.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.076 | 94.076 | 94.076 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036044 | 0.036044 | 0.036044 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.16 Other | | 0.01695 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068.0 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.26700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586259641982, Press = -0.405233942926398 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17450.654 -17450.654 -17624.748 -17624.748 336.79684 336.79684 44168.865 44168.865 1235.7052 1235.7052 73000 -17454.949 -17454.949 -17629.385 -17629.385 337.45931 337.45931 44193.359 44193.359 -151.21142 -151.21142 Loop time of 94.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.228 hours/ns, 10.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.221 | 94.221 | 94.221 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.16 Other | | 0.01664 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532908.0 ave 532908 max 532908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532908 Ave neighs/atom = 133.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.56643415495, Press = -1.31260767721672 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17454.949 -17454.949 -17629.385 -17629.385 337.45931 337.45931 44193.359 44193.359 -151.21142 -151.21142 74000 -17451.495 -17451.495 -17624.795 -17624.795 335.25959 335.25959 44313.538 44313.538 -4598.4616 -4598.4616 Loop time of 95.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.642 hours/ns, 10.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.706 | 95.706 | 95.706 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035955 | 0.035955 | 0.035955 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.16 Other | | 0.01707 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533070.0 ave 533070 max 533070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533070 Ave neighs/atom = 133.26750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.547833242607, Press = -0.614955447606249 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17451.495 -17451.495 -17624.795 -17624.795 335.25959 335.25959 44313.538 44313.538 -4598.4616 -4598.4616 75000 -17457.394 -17457.394 -17626.178 -17626.178 326.52469 326.52469 44189.783 44189.783 195.53704 195.53704 Loop time of 94.4635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.240 hours/ns, 10.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.262 | 94.262 | 94.262 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.16 Other | | 0.01677 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532464.0 ave 532464 max 532464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532464 Ave neighs/atom = 133.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.539602306849, Press = 0.542934176758066 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17457.394 -17457.394 -17626.178 -17626.178 326.52469 326.52469 44189.783 44189.783 195.53704 195.53704 76000 -17453.301 -17453.301 -17625.606 -17625.606 333.33429 333.33429 44168.697 44168.697 1252.6917 1252.6917 Loop time of 93.2744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.910 hours/ns, 10.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.073 | 93.073 | 93.073 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 0.04 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.16 Other | | 0.01676 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533110.0 ave 533110 max 533110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533110 Ave neighs/atom = 133.27750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.53354194555, Press = -0.249920161115377 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17453.301 -17453.301 -17625.606 -17625.606 333.33429 333.33429 44168.697 44168.697 1252.6917 1252.6917 77000 -17452.073 -17452.073 -17622.771 -17622.771 330.22664 330.22664 44199.744 44199.744 215.71959 215.71959 Loop time of 94.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.338 hours/ns, 10.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.614 | 94.614 | 94.614 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.16 Other | | 0.01679 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533104.0 ave 533104 max 533104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533104 Ave neighs/atom = 133.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.549829531031, Press = -0.958232519599372 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17452.073 -17452.073 -17622.771 -17622.771 330.22664 330.22664 44199.744 44199.744 215.71959 215.71959 78000 -17446.94 -17446.94 -17620.59 -17620.59 335.9373 335.9373 44249.337 44249.337 -1551.0774 -1551.0774 Loop time of 94.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.322 hours/ns, 10.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.556 | 94.556 | 94.556 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.16 Other | | 0.01692 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532760.0 ave 532760 max 532760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532760 Ave neighs/atom = 133.19000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569579940594, Press = -0.498862982551264 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17446.94 -17446.94 -17620.59 -17620.59 335.9373 335.9373 44249.337 44249.337 -1551.0774 -1551.0774 79000 -17454.801 -17454.801 -17627.979 -17627.979 335.02545 335.02545 44202.541 44202.541 -479.51163 -479.51163 Loop time of 94.3668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.213 hours/ns, 10.597 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.165 | 94.165 | 94.165 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.16 Other | | 0.01693 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532580.0 ave 532580 max 532580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532580 Ave neighs/atom = 133.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.601075932772, Press = 0.684844307319546 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17454.801 -17454.801 -17627.979 -17627.979 335.02545 335.02545 44202.541 44202.541 -479.51163 -479.51163 80000 -17450.493 -17450.493 -17623.129 -17623.129 333.97633 333.97633 44124.465 44124.465 3201.9475 3201.9475 Loop time of 94.0782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.133 hours/ns, 10.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.876 | 93.876 | 93.876 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.16 Other | | 0.0169 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533052.0 ave 533052 max 533052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533052 Ave neighs/atom = 133.26300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629578949165, Press = -0.181167431079934 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17450.493 -17450.493 -17623.129 -17623.129 333.97633 333.97633 44124.465 44124.465 3201.9475 3201.9475 81000 -17450.977 -17450.977 -17625.771 -17625.771 338.15062 338.15062 44197.735 44197.735 63.642339 63.642339 Loop time of 90.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.252 hours/ns, 11.000 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.71 | 90.71 | 90.71 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034478 | 0.034478 | 0.034478 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.16 Other | | 0.01642 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532900.0 ave 532900 max 532900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532900 Ave neighs/atom = 133.22500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.630742488373, Press = -0.922369348254726 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17450.977 -17450.977 -17625.771 -17625.771 338.15062 338.15062 44197.735 44197.735 63.642339 63.642339 82000 -17454.109 -17454.109 -17622.488 -17622.488 325.7409 325.7409 44225.285 44225.285 -897.63319 -897.63319 Loop time of 86.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.154 | 86.154 | 86.154 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.14073 | 0.14073 | 0.14073 | 0.0 | 0.16 Other | | 0.0156 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533152.0 ave 533152 max 533152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533152 Ave neighs/atom = 133.28800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.650556972175, Press = -0.357541443615847 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17454.109 -17454.109 -17622.488 -17622.488 325.7409 325.7409 44225.285 44225.285 -897.63319 -897.63319 83000 -17450.34 -17450.34 -17622.699 -17622.699 333.4396 333.4396 44206.311 44206.311 -149.31955 -149.31955 Loop time of 89.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.848 hours/ns, 11.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.258 | 89.258 | 89.258 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 0.04 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.16 Other | | 0.01593 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532682.0 ave 532682 max 532682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532682 Ave neighs/atom = 133.17050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684566197663, Press = 0.185025580930473 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17450.34 -17450.34 -17622.699 -17622.699 333.4396 333.4396 44206.311 44206.311 -149.31955 -149.31955 84000 -17454.122 -17454.122 -17624.515 -17624.515 329.63736 329.63736 44137.812 44137.812 2527.1288 2527.1288 Loop time of 87.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.209 hours/ns, 11.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.961 | 86.961 | 86.961 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.16 Other | | 0.01576 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532600.0 ave 532600 max 532600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532600 Ave neighs/atom = 133.15000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680912216645, Press = -0.17248512440158 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17454.122 -17454.122 -17624.515 -17624.515 329.63736 329.63736 44137.812 44137.812 2527.1288 2527.1288 85000 -17456.455 -17456.455 -17628.042 -17628.042 331.94709 331.94709 44201.783 44201.783 -459.0441 -459.0441 Loop time of 88.4423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.567 hours/ns, 11.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.25 | 88.25 | 88.25 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033327 | 0.033327 | 0.033327 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.16 Other | | 0.01581 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533050.0 ave 533050 max 533050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533050 Ave neighs/atom = 133.26250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691284664688, Press = -1.43966562546383 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17456.455 -17456.455 -17628.042 -17628.042 331.94709 331.94709 44201.783 44201.783 -459.0441 -459.0441 86000 -17452.028 -17452.028 -17626.94 -17626.94 338.38032 338.38032 44277.421 44277.421 -3328.9705 -3328.9705 Loop time of 84.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.576 hours/ns, 11.782 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.688 | 84.688 | 84.688 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03262 | 0.03262 | 0.03262 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13923 | 0.13923 | 0.13923 | 0.0 | 0.16 Other | | 0.01532 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068.0 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.26700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.68328741949, Press = -0.165680520674624 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17452.028 -17452.028 -17626.94 -17626.94 338.38032 338.38032 44277.421 44277.421 -3328.9705 -3328.9705 87000 -17455.024 -17455.024 -17627.683 -17627.683 334.01958 334.01958 44195.481 44195.481 -50.741172 -50.741172 Loop time of 84.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.485 hours/ns, 11.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.358 | 84.358 | 84.358 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032365 | 0.032365 | 0.032365 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.16 Other | | 0.01518 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532658.0 ave 532658 max 532658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532658 Ave neighs/atom = 133.16450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686631315235, Press = 0.205048413772306 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17455.024 -17455.024 -17627.683 -17627.683 334.01958 334.01958 44195.481 44195.481 -50.741172 -50.741172 88000 -17450.172 -17450.172 -17625.959 -17625.959 340.07109 340.07109 44180.507 44180.507 779.10375 779.10375 Loop time of 85.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.655 hours/ns, 11.743 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.969 | 84.969 | 84.969 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13964 | 0.13964 | 0.13964 | 0.0 | 0.16 Other | | 0.01561 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533132.0 ave 533132 max 533132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533132 Ave neighs/atom = 133.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.6895552885, Press = -0.192862734133303 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17450.172 -17450.172 -17625.959 -17625.959 340.07109 340.07109 44180.507 44180.507 779.10375 779.10375 89000 -17456.299 -17456.299 -17625.156 -17625.156 326.66415 326.66415 44208.354 44208.354 -441.30656 -441.30656 Loop time of 85.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.640 hours/ns, 11.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.917 | 84.917 | 84.917 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032463 | 0.032463 | 0.032463 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.13974 | 0.13974 | 0.13974 | 0.0 | 0.16 Other | | 0.01535 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533252.0 ave 533252 max 533252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533252 Ave neighs/atom = 133.31300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.667920489842, Press = -0.716550502544289 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17456.299 -17456.299 -17625.156 -17625.156 326.66415 326.66415 44208.354 44208.354 -441.30656 -441.30656 90000 -17452.707 -17452.707 -17625.758 -17625.758 334.78048 334.78048 44270.304 44270.304 -2978.9947 -2978.9947 Loop time of 84.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.372 hours/ns, 11.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.953 | 83.953 | 83.953 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.16 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533056.0 ave 533056 max 533056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533056 Ave neighs/atom = 133.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670593638268, Press = 0.0124257518617516 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17452.707 -17452.707 -17625.758 -17625.758 334.78048 334.78048 44270.304 44270.304 -2978.9947 -2978.9947 91000 -17446.773 -17446.773 -17621.276 -17621.276 337.58776 337.58776 44169.756 44169.756 1721.3 1721.3 Loop time of 84.3685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.436 hours/ns, 11.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.182 | 84.182 | 84.182 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032329 | 0.032329 | 0.032329 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.16 Other | | 0.01524 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532728.0 ave 532728 max 532728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532728 Ave neighs/atom = 133.18200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67967308946, Press = 0.829255988285868 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17446.773 -17446.773 -17621.276 -17621.276 337.58776 337.58776 44169.756 44169.756 1721.3 1721.3 92000 -17453.685 -17453.685 -17624.054 -17624.054 329.59032 329.59032 44162.849 44162.849 1610.2191 1610.2191 Loop time of 84.868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.574 hours/ns, 11.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.681 | 84.681 | 84.681 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 0.16 Other | | 0.01528 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533126.0 ave 533126 max 533126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533126 Ave neighs/atom = 133.28150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712553052898, Press = -0.521075364444239 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17453.685 -17453.685 -17624.054 -17624.054 329.59032 329.59032 44162.849 44162.849 1610.2191 1610.2191 93000 -17452.511 -17452.511 -17625.737 -17625.737 335.11719 335.11719 44224.025 44224.025 -1055.1611 -1055.1611 Loop time of 85.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.702 hours/ns, 11.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.14 | 85.14 | 85.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032531 | 0.032531 | 0.032531 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13977 | 0.13977 | 0.13977 | 0.0 | 0.16 Other | | 0.01539 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533034.0 ave 533034 max 533034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533034 Ave neighs/atom = 133.25850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729789016041, Press = -0.547881217771846 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17452.511 -17452.511 -17625.737 -17625.737 335.11719 335.11719 44224.025 44224.025 -1055.1611 -1055.1611 94000 -17454.889 -17454.889 -17627.075 -17627.075 333.10545 333.10545 44233.539 44233.539 -1611.8043 -1611.8043 Loop time of 84.4956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.471 hours/ns, 11.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.309 | 84.309 | 84.309 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.16 Other | | 0.01532 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532974.0 ave 532974 max 532974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532974 Ave neighs/atom = 133.24350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756503768997, Press = 0.112365612249891 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17454.889 -17454.889 -17627.075 -17627.075 333.10545 333.10545 44233.539 44233.539 -1611.8043 -1611.8043 95000 -17451.956 -17451.956 -17625.597 -17625.597 335.92035 335.92035 44171.702 44171.702 1104.4011 1104.4011 Loop time of 85.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.636 hours/ns, 11.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.901 | 84.901 | 84.901 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032379 | 0.032379 | 0.032379 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.16 Other | | 0.01519 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532854.0 ave 532854 max 532854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532854 Ave neighs/atom = 133.21350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768924189273, Press = 0.375427009680148 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17451.956 -17451.956 -17625.597 -17625.597 335.92035 335.92035 44171.702 44171.702 1104.4011 1104.4011 96000 -17456.123 -17456.123 -17629.621 -17629.621 335.64507 335.64507 44140.718 44140.718 1996.2474 1996.2474 Loop time of 85.2941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.693 hours/ns, 11.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.106 | 85.106 | 85.106 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032653 | 0.032653 | 0.032653 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.14026 | 0.14026 | 0.14026 | 0.0 | 0.16 Other | | 0.01536 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533212.0 ave 533212 max 533212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533212 Ave neighs/atom = 133.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785268183256, Press = -0.766628364978043 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17456.123 -17456.123 -17629.621 -17629.621 335.64507 335.64507 44140.718 44140.718 1996.2474 1996.2474 97000 -17449.416 -17449.416 -17624.884 -17624.884 339.45509 339.45509 44256.342 44256.342 -2198.3714 -2198.3714 Loop time of 85.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.693 hours/ns, 11.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.106 | 85.106 | 85.106 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 0.16 Other | | 0.01534 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533282.0 ave 533282 max 533282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533282 Ave neighs/atom = 133.32050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788951271068, Press = -0.789736631973094 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17449.416 -17449.416 -17624.884 -17624.884 339.45509 339.45509 44256.342 44256.342 -2198.3714 -2198.3714 98000 -17456.671 -17456.671 -17628.617 -17628.617 332.64065 332.64065 44214.279 44214.279 -1051.154 -1051.154 Loop time of 84.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.584 hours/ns, 11.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 0.16 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532698.0 ave 532698 max 532698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532698 Ave neighs/atom = 133.17450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784015384626, Press = 0.114602258026974 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17456.671 -17456.671 -17628.617 -17628.617 332.64065 332.64065 44214.279 44214.279 -1051.154 -1051.154 99000 -17454.32 -17454.32 -17624.739 -17624.739 329.68664 329.68664 44175.516 44175.516 939.09892 939.09892 Loop time of 84.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.404 hours/ns, 11.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.069 | 84.069 | 84.069 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.13875 | 0.13875 | 0.13875 | 0.0 | 0.16 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532980.0 ave 532980 max 532980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532980 Ave neighs/atom = 133.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78789604561, Press = -0.0310223138338824 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17454.32 -17454.32 -17624.739 -17624.739 329.68664 329.68664 44175.516 44175.516 939.09892 939.09892 100000 -17453.649 -17453.649 -17622.763 -17622.763 327.1627 327.1627 44189.317 44189.317 592.2209 592.2209 Loop time of 84.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.567 hours/ns, 11.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.655 | 84.655 | 84.655 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 0.16 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533118.0 ave 533118 max 533118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533118 Ave neighs/atom = 133.27950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763106497132, Press = -0.538699769102605 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17453.649 -17453.649 -17622.763 -17622.763 327.1627 327.1627 44189.317 44189.317 592.2209 592.2209 101000 -17454.693 -17454.693 -17624.858 -17624.858 329.19499 329.19499 44259.473 44259.473 -2580.0474 -2580.0474 Loop time of 86.2292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.953 hours/ns, 11.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.041 | 86.041 | 86.041 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.14039 | 0.14039 | 0.14039 | 0.0 | 0.16 Other | | 0.01546 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533112.0 ave 533112 max 533112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533112 Ave neighs/atom = 133.27800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767025725727, Press = -0.423909635808845 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17454.693 -17454.693 -17624.858 -17624.858 329.19499 329.19499 44259.473 44259.473 -2580.0474 -2580.0474 102000 -17447.577 -17447.577 -17620.188 -17620.188 333.92765 333.92765 44220.81 44220.81 -341.79555 -341.79555 Loop time of 84.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.349 hours/ns, 11.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.87 | 83.87 | 83.87 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1388 | 0.1388 | 0.1388 | 0.0 | 0.17 Other | | 0.01523 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532480.0 ave 532480 max 532480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532480 Ave neighs/atom = 133.12000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786042405367, Press = 1.0425341854277 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17447.577 -17447.577 -17620.188 -17620.188 333.92765 333.92765 44220.81 44220.81 -341.79555 -341.79555 103000 -17456.31 -17456.31 -17628.824 -17628.824 333.73996 333.73996 44140.009 44140.009 2132.1965 2132.1965 Loop time of 85.621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.784 hours/ns, 11.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.432 | 85.432 | 85.432 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 0.04 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.16 Other | | 0.01556 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532578.0 ave 532578 max 532578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532578 Ave neighs/atom = 133.14450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795650788187, Press = -0.0905945057768283 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17456.31 -17456.31 -17628.824 -17628.824 333.73996 333.73996 44140.009 44140.009 2132.1965 2132.1965 104000 -17451.375 -17451.375 -17623.767 -17623.767 333.50367 333.50367 44214.568 44214.568 -414.49724 -414.49724 Loop time of 82.726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.979 hours/ns, 12.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.541 | 82.541 | 82.541 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032012 | 0.032012 | 0.032012 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 0.17 Other | | 0.01518 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533374.0 ave 533374 max 533374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533374 Ave neighs/atom = 133.34350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788164219123, Press = -0.532821589668202 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17451.375 -17451.375 -17623.767 -17623.767 333.50367 333.50367 44214.568 44214.568 -414.49724 -414.49724 105000 -17454.788 -17454.788 -17626.118 -17626.118 331.44835 331.44835 44228.093 44228.093 -1326.0524 -1326.0524 Loop time of 85.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.860 hours/ns, 11.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.708 | 85.708 | 85.708 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0326 | 0.0326 | 0.0326 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.16 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532910.0 ave 532910 max 532910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532910 Ave neighs/atom = 133.22750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783271899417, Press = 0.0113976697099508 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17454.788 -17454.788 -17626.118 -17626.118 331.44835 331.44835 44228.093 44228.093 -1326.0524 -1326.0524 106000 -17449.297 -17449.297 -17624.682 -17624.682 339.29563 339.29563 44194.496 44194.496 252.49008 252.49008 Loop time of 85.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.685 hours/ns, 11.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.077 | 85.077 | 85.077 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 0.16 Other | | 0.01537 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532824.0 ave 532824 max 532824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532824 Ave neighs/atom = 133.20600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804208201575, Press = 0.293531226625015 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17449.297 -17449.297 -17624.682 -17624.682 339.29563 339.29563 44194.496 44194.496 252.49008 252.49008 107000 -17456.056 -17456.056 -17626.888 -17626.888 330.48528 330.48528 44147.566 44147.566 1937.8041 1937.8041 Loop time of 83.9335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.315 hours/ns, 11.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.748 | 83.748 | 83.748 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.16 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532818.0 ave 532818 max 532818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532818 Ave neighs/atom = 133.20450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807879852085, Press = -0.22798074465972 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17456.056 -17456.056 -17626.888 -17626.888 330.48528 330.48528 44147.566 44147.566 1937.8041 1937.8041 108000 -17454.126 -17454.126 -17626.133 -17626.133 332.75907 332.75907 44228.42 44228.42 -1378.1527 -1378.1527 Loop time of 83.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.282 hours/ns, 11.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.63 | 83.63 | 83.63 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03203 | 0.03203 | 0.03203 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13838 | 0.13838 | 0.13838 | 0.0 | 0.17 Other | | 0.01515 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533408.0 ave 533408 max 533408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533408 Ave neighs/atom = 133.35200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812563606207, Press = -0.808099321367655 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17454.126 -17454.126 -17626.133 -17626.133 332.75907 332.75907 44228.42 44228.42 -1378.1527 -1378.1527 109000 -17453.568 -17453.568 -17626.335 -17626.335 334.2281 334.2281 44248.261 44248.261 -2225.5935 -2225.5935 Loop time of 85.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.640 hours/ns, 11.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.916 | 84.916 | 84.916 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032638 | 0.032638 | 0.032638 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13962 | 0.13962 | 0.13962 | 0.0 | 0.16 Other | | 0.0153 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532834.0 ave 532834 max 532834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532834 Ave neighs/atom = 133.20850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793500450356, Press = 0.208818162633983 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17453.568 -17453.568 -17626.335 -17626.335 334.2281 334.2281 44248.261 44248.261 -2225.5935 -2225.5935 110000 -17450.906 -17450.906 -17624.126 -17624.126 335.10496 335.10496 44184.635 44184.635 706.03962 706.03962 Loop time of 84.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.440 hours/ns, 11.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.197 | 84.197 | 84.197 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032272 | 0.032272 | 0.032272 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.16 Other | | 0.01528 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532832.0 ave 532832 max 532832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532832 Ave neighs/atom = 133.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804805956971, Press = 0.213320397887003 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17450.906 -17450.906 -17624.126 -17624.126 335.10496 335.10496 44184.635 44184.635 706.03962 706.03962 111000 -17447.589 -17447.589 -17621.644 -17621.644 336.7218 336.7218 44195.275 44195.275 510.75143 510.75143 Loop time of 85.9773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.883 hours/ns, 11.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.789 | 85.789 | 85.789 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.16 Other | | 0.01542 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533032.0 ave 533032 max 533032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533032 Ave neighs/atom = 133.25800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81540343868, Press = -0.235209647487744 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17447.589 -17447.589 -17621.644 -17621.644 336.7218 336.7218 44195.275 44195.275 510.75143 510.75143 112000 -17456.138 -17456.138 -17625.289 -17625.289 327.23457 327.23457 44207.342 44207.342 -449.28261 -449.28261 Loop time of 83.977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.327 hours/ns, 11.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.791 | 83.791 | 83.791 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032183 | 0.032183 | 0.032183 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.17 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532584.0 ave 532584 max 532584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532584 Ave neighs/atom = 133.14600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835851772805, Press = -0.237537210238469 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17456.138 -17456.138 -17625.289 -17625.289 327.23457 327.23457 44207.342 44207.342 -449.28261 -449.28261 113000 -17448.939 -17448.939 -17623.134 -17623.134 336.99107 336.99107 44222.498 44222.498 -760.87454 -760.87454 Loop time of 86.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.966 hours/ns, 11.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.088 | 86.088 | 86.088 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032793 | 0.032793 | 0.032793 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.14077 | 0.14077 | 0.14077 | 0.0 | 0.16 Other | | 0.01543 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835272365061, Press = 0.370654912925378 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17448.939 -17448.939 -17623.134 -17623.134 336.99107 336.99107 44222.498 44222.498 -760.87454 -760.87454 114000 -17455.935 -17455.935 -17627.928 -17627.928 332.73271 332.73271 44129.448 44129.448 2528.7606 2528.7606 Loop time of 88.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.519 hours/ns, 11.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.078 | 88.078 | 88.078 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032867 | 0.032867 | 0.032867 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14223 | 0.14223 | 0.14223 | 0.0 | 0.16 Other | | 0.01563 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532794.0 ave 532794 max 532794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532794 Ave neighs/atom = 133.19850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84761314217, Press = 0.22861641042892 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17455.935 -17455.935 -17627.928 -17627.928 332.73271 332.73271 44129.448 44129.448 2528.7606 2528.7606 115000 -17448.931 -17448.931 -17623.872 -17623.872 338.43561 338.43561 44185.143 44185.143 780.07706 780.07706 Loop time of 85.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.688 hours/ns, 11.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.091 | 85.091 | 85.091 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032541 | 0.032541 | 0.032541 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.16 Other | | 0.01526 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533262.0 ave 533262 max 533262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533262 Ave neighs/atom = 133.31550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864293803547, Press = -0.485706176604347 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17448.931 -17448.931 -17623.872 -17623.872 338.43561 338.43561 44185.143 44185.143 780.07706 780.07706 116000 -17454.806 -17454.806 -17628.014 -17628.014 335.08266 335.08266 44225.181 44225.181 -1351.4147 -1351.4147 Loop time of 85.9493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.875 hours/ns, 11.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.761 | 85.761 | 85.761 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032531 | 0.032531 | 0.032531 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.14045 | 0.14045 | 0.14045 | 0.0 | 0.16 Other | | 0.01542 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532982.0 ave 532982 max 532982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532982 Ave neighs/atom = 133.24550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88074918711, Press = -0.225878220314094 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17454.806 -17454.806 -17628.014 -17628.014 335.08266 335.08266 44225.181 44225.181 -1351.4147 -1351.4147 117000 -17448.697 -17448.697 -17621.56 -17621.56 334.4149 334.4149 44218.089 44218.089 -431.42673 -431.42673 Loop time of 84.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.488 hours/ns, 11.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.371 | 84.371 | 84.371 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.16 Other | | 0.01521 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533130.0 ave 533130 max 533130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533130 Ave neighs/atom = 133.28250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896512835436, Press = 0.113087708378834 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17448.697 -17448.697 -17621.56 -17621.56 334.4149 334.4149 44218.089 44218.089 -431.42673 -431.42673 118000 -17453.405 -17453.405 -17624.25 -17624.25 330.5118 330.5118 44184.76 44184.76 646.49114 646.49114 Loop time of 82.775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.993 hours/ns, 12.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.591 | 82.591 | 82.591 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03166 | 0.03166 | 0.03166 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.17 Other | | 0.01493 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532758.0 ave 532758 max 532758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532758 Ave neighs/atom = 133.18950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917073107947, Press = -0.0242790421867311 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17453.405 -17453.405 -17624.25 -17624.25 330.5118 330.5118 44184.76 44184.76 646.49114 646.49114 119000 -17448.311 -17448.311 -17621.938 -17621.938 335.89425 335.89425 44198.735 44198.735 353.18173 353.18173 Loop time of 82.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.002 hours/ns, 12.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.625 | 82.625 | 82.625 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13736 | 0.13736 | 0.13736 | 0.0 | 0.17 Other | | 0.0148 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533056.0 ave 533056 max 533056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533056 Ave neighs/atom = 133.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924062345859, Press = -0.266862657721055 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17448.311 -17448.311 -17621.938 -17621.938 335.89425 335.89425 44198.735 44198.735 353.18173 353.18173 120000 -17452.985 -17452.985 -17623.578 -17623.578 330.02318 330.02318 44216.212 44216.212 -664.99214 -664.99214 Loop time of 81.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.542 hours/ns, 12.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.97 | 80.97 | 80.97 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031614 | 0.031614 | 0.031614 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.17 Other | | 0.0148 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532972.0 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 133.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918257760521, Press = -0.160370848468813 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17452.985 -17452.985 -17623.578 -17623.578 330.02318 330.02318 44216.212 44216.212 -664.99214 -664.99214 121000 -17452.982 -17452.982 -17626.851 -17626.851 336.36009 336.36009 44196.038 44196.038 -59.371895 -59.371895 Loop time of 83.4308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.175 hours/ns, 11.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.246 | 83.246 | 83.246 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.17 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532686.0 ave 532686 max 532686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532686 Ave neighs/atom = 133.17150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925168998088, Press = 0.054886992678266 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17452.982 -17452.982 -17626.851 -17626.851 336.36009 336.36009 44196.038 44196.038 -59.371895 -59.371895 122000 -17451.595 -17451.595 -17627.918 -17627.918 341.10846 341.10846 44168.569 44168.569 1033.062 1033.062 Loop time of 81.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.748 hours/ns, 12.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.709 | 81.709 | 81.709 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031676 | 0.031676 | 0.031676 | 0.0 | 0.04 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.17 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533234.0 ave 533234 max 533234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533234 Ave neighs/atom = 133.30850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923929041421, Press = -0.169970578874781 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17451.595 -17451.595 -17627.918 -17627.918 341.10846 341.10846 44168.569 44168.569 1033.062 1033.062 123000 -17454.691 -17454.691 -17626.212 -17626.212 331.81995 331.81995 44225.386 44225.386 -1266.9347 -1266.9347 Loop time of 81.7542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.710 hours/ns, 12.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.571 | 81.571 | 81.571 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13696 | 0.13696 | 0.13696 | 0.0 | 0.17 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533236.0 ave 533236 max 533236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533236 Ave neighs/atom = 133.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933187548881, Press = -0.681881582343328 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17454.691 -17454.691 -17626.212 -17626.212 331.81995 331.81995 44225.386 44225.386 -1266.9347 -1266.9347 124000 -17447.557 -17447.557 -17623.984 -17623.984 341.31016 341.31016 44270.105 44270.105 -2708.7842 -2708.7842 Loop time of 80.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.471 hours/ns, 12.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.715 | 80.715 | 80.715 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031543 | 0.031543 | 0.031543 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13582 | 0.13582 | 0.13582 | 0.0 | 0.17 Other | | 0.01479 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532930.0 ave 532930 max 532930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532930 Ave neighs/atom = 133.23250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947484789742, Press = 0.267088576190866 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17447.557 -17447.557 -17623.984 -17623.984 341.31016 341.31016 44270.105 44270.105 -2708.7842 -2708.7842 125000 -17454.353 -17454.353 -17626.061 -17626.061 332.18118 332.18118 44164.227 44164.227 1244.6252 1244.6252 Loop time of 81.1709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.547 hours/ns, 12.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.988 | 80.988 | 80.988 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13646 | 0.13646 | 0.13646 | 0.0 | 0.17 Other | | 0.01478 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532608.0 ave 532608 max 532608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532608 Ave neighs/atom = 133.15200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.96429982873, Press = 0.205747148477672 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17454.353 -17454.353 -17626.061 -17626.061 332.18118 332.18118 44164.227 44164.227 1244.6252 1244.6252 126000 -17450.722 -17450.722 -17627.353 -17627.353 341.70505 341.70505 44191.528 44191.528 178.69012 178.69012 Loop time of 82.0997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.805 hours/ns, 12.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.916 | 81.916 | 81.916 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031767 | 0.031767 | 0.031767 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.13698 | 0.13698 | 0.13698 | 0.0 | 0.17 Other | | 0.0149 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533158.0 ave 533158 max 533158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533158 Ave neighs/atom = 133.28950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971431171538, Press = -0.338100869994322 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17450.722 -17450.722 -17627.353 -17627.353 341.70505 341.70505 44191.528 44191.528 178.69012 178.69012 127000 -17458.301 -17458.301 -17629.104 -17629.104 330.42904 330.42904 44212.894 44212.894 -1041.3631 -1041.3631 Loop time of 81.2534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.570 hours/ns, 12.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.072 | 81.072 | 81.072 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.17 Other | | 0.01466 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533074.0 ave 533074 max 533074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533074 Ave neighs/atom = 133.26850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969659651533, Press = -0.294261384157892 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17458.301 -17458.301 -17629.104 -17629.104 330.42904 330.42904 44212.894 44212.894 -1041.3631 -1041.3631 128000 -17450.523 -17450.523 -17622.552 -17622.552 332.8022 332.8022 44218.641 44218.641 -652.42856 -652.42856 Loop time of 81.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.763 hours/ns, 12.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.762 | 81.762 | 81.762 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031607 | 0.031607 | 0.031607 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.17 Other | | 0.01489 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068.0 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.26700 Neighbor list builds = 0 Dangerous builds = 0 44197.9498897534 LAMMPS calculation completed