LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.020545 secs Initial system volume: 68417.927085621 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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.791 -11227.791 -11400 -11400 333.15 333.15 68417.927 68417.927 2688.44 2688.44 1000 -11032.096 -11032.096 -11209.449 -11209.449 343.10202 343.10202 69825.603 69825.603 491.12397 491.12397 Loop time of 21.1667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.880 hours/ns, 47.244 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.663 | 20.663 | 20.663 | 0.0 | 97.62 Neigh | 0.055901 | 0.055901 | 0.055901 | 0.0 | 0.26 Comm | 0.078451 | 0.078451 | 0.078451 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32877 | 0.32877 | 0.32877 | 0.0 | 1.55 Other | | 0.04096 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366694 ave 366694 max 366694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366694 Ave neighs/atom = 91.6735 Neighbor list builds = 1 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11032.096 -11032.096 -11209.449 -11209.449 343.10202 343.10202 69825.603 69825.603 491.12397 491.12397 2000 -11055.867 -11055.867 -11225.371 -11225.371 327.91678 327.91678 69684.789 69684.789 828.33537 828.33537 Loop time of 22.5597 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.327 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.844 | 21.844 | 21.844 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.57 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.52826 | 0.52826 | 0.52826 | 0.0 | 2.34 Other | | 0.05931 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368158 ave 368158 max 368158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368158 Ave neighs/atom = 92.0395 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11055.867 -11055.867 -11225.371 -11225.371 327.91678 327.91678 69684.789 69684.789 828.33537 828.33537 3000 -11043.197 -11043.197 -11215.959 -11215.959 334.22026 334.22026 69849.236 69849.236 -513.10358 -513.10358 Loop time of 22.2815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.880 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092839 | 0.092839 | 0.092839 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36647 | 0.36647 | 0.36647 | 0.0 | 1.64 Other | | 0.03988 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367436 ave 367436 max 367436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367436 Ave neighs/atom = 91.859 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11043.197 -11043.197 -11215.959 -11215.959 334.22026 334.22026 69849.236 69849.236 -513.10358 -513.10358 4000 -11051.153 -11051.153 -11222.489 -11222.489 331.46164 331.46164 69824.002 69824.002 -788.79979 -788.79979 Loop time of 21.5505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.403 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.017 | 21.017 | 21.017 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.55 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.37609 | 0.37609 | 0.37609 | 0.0 | 1.75 Other | | 0.03974 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366846 ave 366846 max 366846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366846 Ave neighs/atom = 91.7115 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11051.153 -11051.153 -11222.489 -11222.489 331.46164 331.46164 69824.002 69824.002 -788.79979 -788.79979 5000 -11045.013 -11045.013 -11219.974 -11219.974 338.47438 338.47438 69724.297 69724.297 949.96689 949.96689 Loop time of 22.105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.239 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11781 | 0.11781 | 0.11781 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5248 | 0.5248 | 0.5248 | 0.0 | 2.37 Other | | 0.09995 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366186 ave 366186 max 366186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366186 Ave neighs/atom = 91.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.962862371136, Press = -229.332398000775 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11045.013 -11045.013 -11219.974 -11219.974 338.47438 338.47438 69724.297 69724.297 949.96689 949.96689 6000 -11048.846 -11048.846 -11222.635 -11222.635 336.2071 336.2071 69694.884 69694.884 1027.4368 1027.4368 Loop time of 22.254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.936 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.713 | 21.713 | 21.713 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44289 | 0.44289 | 0.44289 | 0.0 | 1.99 Other | | 0.05989 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367086 ave 367086 max 367086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367086 Ave neighs/atom = 91.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769537389952, Press = 1.72501575434091 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11048.846 -11048.846 -11222.635 -11222.635 336.2071 336.2071 69694.884 69694.884 1027.4368 1027.4368 7000 -11047.561 -11047.561 -11219.83 -11219.83 333.26472 333.26472 69815.408 69815.408 -472.45795 -472.45795 Loop time of 21.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.604 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.265 | 21.265 | 21.265 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058155 | 0.058155 | 0.058155 | 0.0 | 0.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.50453 | 0.50453 | 0.50453 | 0.0 | 2.30 Other | | 0.1001 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367734 ave 367734 max 367734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367734 Ave neighs/atom = 91.9335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234897800974, Press = -10.0782564242052 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11047.561 -11047.561 -11219.83 -11219.83 333.26472 333.26472 69815.408 69815.408 -472.45795 -472.45795 8000 -11045.557 -11045.557 -11218.659 -11218.659 334.87757 334.87757 69846.671 69846.671 -755.07715 -755.07715 Loop time of 21.218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.072 ns/day, 5.894 hours/ns, 47.130 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.487 | 20.487 | 20.487 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56311 | 0.56311 | 0.56311 | 0.0 | 2.65 Other | | 0.03996 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366656 ave 366656 max 366656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366656 Ave neighs/atom = 91.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425321565108, Press = -5.17981407188219 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11045.557 -11045.557 -11218.659 -11218.659 334.87757 334.87757 69846.671 69846.671 -755.07715 -755.07715 9000 -11048.107 -11048.107 -11219.422 -11219.422 331.42048 331.42048 69853.057 69853.057 -949.74139 -949.74139 Loop time of 22.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.438 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.434 | 21.434 | 21.434 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05816 | 0.05816 | 0.05816 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4759 | 0.4759 | 0.4759 | 0.0 | 2.16 Other | | 0.03993 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366336 ave 366336 max 366336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366336 Ave neighs/atom = 91.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461775703633, Press = -5.31003601775026 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11048.107 -11048.107 -11219.422 -11219.422 331.42048 331.42048 69853.057 69853.057 -949.74139 -949.74139 10000 -11046.859 -11046.859 -11220.075 -11220.075 335.09804 335.09804 65 69522.765 1124.3538 1124.3538 Loop time of 21.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.372 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.65 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38688 | 0.38688 | 0.38688 | 0.0 | 1.83 Other | | 0.03984 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365240 ave 365240 max 365240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365240 Ave neighs/atom = 91.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491872799145, Press = 11.7346975322343 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11093.149 -11093.149 -11243.846 -11243.846 291.53431 291.53431 69522.765 69522.765 1124.3538 1124.3538 11000 -11088.809 -11088.809 -11242.293 -11242.293 296.92513 296.92513 69621.431 69621.431 -86.287464 -86.287464 Loop time of 21.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.067 ns/day, 5.901 hours/ns, 47.076 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.582 | 20.582 | 20.582 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48303 | 0.48303 | 0.48303 | 0.0 | 2.27 Other | | 0.0602 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365870 ave 365870 max 365870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365870 Ave neighs/atom = 91.4675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.244146705211, Press = -2.26338790423998 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11088.809 -11088.809 -11242.293 -11242.293 296.92513 296.92513 69621.431 69621.431 -86.287464 -86.287464 12000 -11090.624 -11090.624 -11241.625 -11241.625 292.12286 292.12286 69606.332 69606.332 145.40042 145.40042 Loop time of 20.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.170 ns/day, 5.755 hours/ns, 48.263 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.245 | 20.245 | 20.245 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057054 | 0.057054 | 0.057054 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39712 | 0.39712 | 0.39712 | 0.0 | 1.92 Other | | 0.0201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364944 ave 364944 max 364944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364944 Ave neighs/atom = 91.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078722287674, Press = 7.45935710256358 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11090.624 -11090.624 -11241.625 -11241.625 292.12286 292.12286 69606.332 69606.332 145.40042 145.40042 13000 -11093.124 -11093.124 -11245.964 -11245.964 295.68029 295.68029 69622.231 69622.231 -491.63937 -491.63937 Loop time of 19.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.119 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.474 | 19.474 | 19.474 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076998 | 0.076998 | 0.076998 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34208 | 0.34208 | 0.34208 | 0.0 | 1.71 Other | | 0.05988 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366018 ave 366018 max 366018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366018 Ave neighs/atom = 91.5045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.123035177847, Press = -2.91865575307404 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11093.124 -11093.124 -11245.964 -11245.964 295.68029 295.68029 69622.231 69622.231 -491.63937 -491.63937 14000 -11088.039 -11088.039 -11242.206 -11242.206 298.2469 298.2469 69623.659 69623.659 -101.84172 -101.84172 Loop time of 19.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.197 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.033 | 19.033 | 19.033 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 1.70 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364780 ave 364780 max 364780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364780 Ave neighs/atom = 91.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.213495339327, Press = 5.38701461877316 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11088.039 -11088.039 -11242.206 -11242.206 298.2469 298.2469 69623.659 69623.659 -101.84172 -101.84172 15000 -11089.294 -11089.294 -11240.697 -11240.697 292.89979 292.89979 69592.711 69592.711 489.95173 489.95173 Loop time of 20.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.296 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.697 | 19.697 | 19.697 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 1.93 Other | | 0.06022 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364884 ave 364884 max 364884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364884 Ave neighs/atom = 91.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149487471945, Press = 2.08233438188438 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11089.294 -11089.294 -11240.697 -11240.697 292.89979 292.89979 69592.711 69592.711 489.95173 489.95173 16000 -11099.281 -11099.281 -11246.409 -11246.409 284.62879 284.62879 69641.502 69641.502 -876.54524 -876.54524 Loop time of 20.5796 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.592 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.98 | 19.98 | 19.98 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40093 | 0.40093 | 0.40093 | 0.0 | 1.95 Other | | 0.07992 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365866 ave 365866 max 365866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365866 Ave neighs/atom = 91.4665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978665561779, Press = 1.53538420100278 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11099.281 -11099.281 -11246.409 -11246.409 284.62879 284.62879 69641.502 69641.502 -876.54524 -876.54524 17000 -11085.948 -11085.948 -11242.261 -11242.261 302.39669 302.39669 69659.861 69659.861 -613.34171 -613.34171 Loop time of 19.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.128 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40202 | 0.40202 | 0.40202 | 0.0 | 2.10 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364376 ave 364376 max 364376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364376 Ave neighs/atom = 91.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942708085561, Press = 3.55563693288324 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11085.948 -11085.948 -11242.261 -11242.261 302.39669 302.39669 69659.861 69659.861 -613.34171 -613.34171 18000 -11091.761 -11091.761 -11244.297 -11244.297 295.0918 295.0918 69605.707 69605.707 -98.616195 -98.616195 Loop time of 19.3047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067131 | 0.067131 | 0.067131 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35664 | 0.35664 | 0.35664 | 0.0 | 1.85 Other | | 0.04045 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365092 ave 365092 max 365092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365092 Ave neighs/atom = 91.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064551302857, Press = 3.31249160481511 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11091.761 -11091.761 -11244.297 -11244.297 295.0918 295.0918 69605.707 69605.707 -98.616195 -98.616195 19000 -11095.072 -11095.072 -11245.061 -11245.061 290.16355 290.16355 69467.103 69467.103 1824.5942 1824.5942 Loop time of 19.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.137 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13755 | 0.13755 | 0.13755 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42272 | 0.42272 | 0.42272 | 0.0 | 2.12 Other | | 0.06015 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365192 ave 365192 max 365192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365192 Ave neighs/atom = 91.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933773807203, Press = 2.s = 1.04478388173748 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11112.623 -11112.623 -11253.632 -11253.632 272.79278 272.79278 69525.371 69525.371 -46.821579 -46.821579 20000 -11112.293 -11112.293 -11251.496 -11251.496 269.29764 269.29764 69457.21 69457.21 1136.9218 1136.9218 Loop time of 19.6445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.905 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.186 | 19.186 | 19.186 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057236 | 0.057236 | 0.057236 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36119 | 0.36119 | 0.36119 | 0.0 | 1.84 Other | | 0.04007 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364910 ave 364910 max 364910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364910 Ave neighs/atom = 91.2275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423688157797, Press = 1.39627792397032 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11112.293 -11112.293 -11251.496 -11251.496 269.29764 269.29764 69457.21 69457.21 1136.9218 1136.9218 21000 -11110.876 -11110.876 -11253.096 -11253.096 275.1336 275.1336 69508.247 69508.247 307.82449 307.82449 Loop time of 20.0394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.567 hours/ns, 49.902 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.392 | 19.392 | 19.392 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1573 | 0.1573 | 0.1573 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45084 | 0.45084 | 0.45084 | 0.0 | 2.25 Other | | 0.03963 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365760 ave 365760 max 365760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365760 Ave neighs/atom = 91.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422930196553, Press = 2.19216937579485 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11110.876 -11110.876 -11253.096 -11253.096 275.1336 275.1336 69508.247 69508.247 307.82449 307.82449 22000 -11110.736 -11110.736 -11252.005 -11252.005 273.29301 273.29301 69491.748 69491.748 638.33251 638.33251 Loop time of 19.0391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.523 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.452 | 18.452 | 18.452 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.83 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39025 | 0.39025 | 0.39025 | 0.0 | 2.05 Other | | 0.03958 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365018 ave 365018 max 365018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365018 Ave neighs/atom = 91.2545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399810796604, Press = 1.8881955738887 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11110.736 -11110.736 -11252.005 -11252.005 273.29301 273.29301 69491.748 69491.748 638.33251 638.33251 23000 -11116.878 -11116.878 -11255.399 -11255.399 267.97815 267.97815 69485.874 69485.874 353.71932 353.71932 Loop time of 19.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.153 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.36 | 19.36 | 19.36 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40139 | 0.40139 | 0.40139 | 0.0 | 2.01 Other | | 0.05983 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365262 ave 365262 max 365262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365262 Ave neighs/atom = 91.3155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392789656278, Press = 2.17320683015506 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11116.878 -11116.878 -11255.399 -11255.399 267.97815 267.97815 69485.874 69485.874 353.71932 353.71932 24000 -11114.399 -11114.399 -11255.409 -11255.409 272.79455 272.79455 69455.338 69455.338 840.0291 840.0291 Loop time of 19.0685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.443 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057091 | 0.057091 | 0.057091 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37054 | 0.37054 | 0.37054 | 0.0 | 1.94 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364648 ave 364648 max 364648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364648 Ave neighs/atom = 91.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260435019714, Press = 2.1777371839379 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11114.399 -11114.399 -11255.409 -11255.409 272.79455 272.79455 69455.338 69455.338 840.0291 840.0291 25000 -11109.865 -11109.865 -11252.264 -11252.264 275.4798 275.4798 69516.001 69516.001 255.21104 255.21104 Loop time of 19.2292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.004 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43878 | 0.43878 | 0.43878 | 0.0 | 2.28 Other | | 0.03974 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365010 ave 365010 max 365010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365010 Ave neighs/atom = 91.2525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263891067565, Press = -0.497438287723656 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11109.865 -11109.865 -11252.264 -11252.264 275.4798 275.4798 69516.001 69516.001 255.21104 255.21104 26000 -11113.536 -11113.536 -11253.793 -11253.793 271.33493 271.33493 69546.194 69546.194 -345.73787 -345.73787 Loop time of 19.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.340 hours/ns, 52.020 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.579 | 18.579 | 18.579 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097336 | 0.097336 | 0.097336 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50662 | 0.50662 | 0.50662 | 0.0 | 2.64 Other | | 0.03992 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365458 ave 365458 max 365458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365458 Ave neighs/atom = 91.3645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250585318069, Press = 0.58499623631607 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11113.536 -11113.536 -11253.793 -11253.793 271.33493 271.33493 69546.194 69546.194 -345.73787 -345.73787 27000 -11108.439 -11108.439 -11252.229 -11252.229 278.16996 278.16996 69543.02 69543.02 -62.463506 -62.463506 Loop time of 19.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.529 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.962 | 18.962 | 18.962 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07703 | 0.07703 | 0.07703 | 0.0 | 0.40 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.3388 | 0.3388 | 0.3388 | 0.0 | 1.75 Other | | 0.02924 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364460 ave 364460 max 364460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364460 Ave neighs/atom = 91.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.303252880494, Press = 0.499487063139046 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11108.439 -11108.439 -11252.229 -11252.229 278.16996 278.16996 69543.02 69543.02 -62.463506 -62.463506 28000 -11114.08 -11114.08 -11256.301 -11256.301 275.1376 275.1376 69497.872 69497.872 169.29556 169.29556 Loop time of 19.0402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.521 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0571 | 0.0571 | 0.0571 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42644 | 0.42644 | 0.42644 | 0.0 | 2.24 Other | | 0.03006 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364494 ave 364494 max 364494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364494 Ave neighs/atom = 91.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314356046099, Press = 1.52691437587968 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11114.08 -11114.08 -11256.301 -11256.301 275.1376 275.1376 69497.872 69497.872 169.29556 169.29556 29000 -11111.517 -11111.517 -11253.515 -11253.515 274.70492 274.70492 69469.456 69469.456 807.77384 807.77384 Loop time of 19.2612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.918 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.763 | 18.763 | 18.763 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097356 | 0.097356 | 0.097356 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38111 | 0.38111 | 0.38111 | 0.0 | 1.98 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364312 ave 364312 max 364312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364312 Ave neighs/atom = 91.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328685914601, Press = 1.9003651980525 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11111.517 -11111.517 -11253.515 -11253.515 274.70492 274.70492 69469.456 69469.456 807.77384 807.77384 30000 -11113.729 -11113.729 -11254.678 -11254.678 272.67557 272.67557 69478.705 69478.705 542.09333 542.09333 Loop time of 19.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.736 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.209 | 19.209 | 19.209 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097871 | 0.097871 | 0.097871 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 1.84 Other | | 0.04001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365440 ave 365440 max 365440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365440 Ave neighs/atom = 91.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322284340172, Press = 1.03736363971288 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11113.729 -11113.729 -11254.678 -11254.678 272.67557 272.67557 69478.705 69478.705 542.09333 542.09333 31000 -11111.946 -11111.946 -11253.94 -11253.94 274.69732 274.69732 69553.303 69553.303 -440.24676 -440.24676 Loop time of 19.3974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.553 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056738 | 0.056738 | 0.056738 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 2.01 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365142 ave 365142 max 365142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365142 Ave neighs/atom = 91.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330157424638, Press = 0.670906629278122 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11111.946 -11111.946 -11253.94 -11253.94 274.69732 274.69732 69553.303 69553.303 -440.24676 -440.24676 32000 -11112.72 -11112.72 -11254.002 -11254.002 273.31895 273.31895 69533.128 69533.128 -180.04479 -180.04479 Loop time of 20.178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.559 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.739 | 19.739 | 19.739 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24123 | 0.24123 | 0.24123 | 0.0 | 1.20 Other | | 0.04008 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364660 ave 364660 max 364660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364660 Ave neighs/atom = 91.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316676869569, Press = 0.551313654056887 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11112.72 -11112.72 -11254.002 -11254.002 273.31895 273.31895 69533.128 69533.128 -180.04479 -180.04479 33000 -11109.793 -11109.793 -11253.01 -11253.01 277.0629 277.0629 69579.713 69579.713 -708.89098 -708.89098 Loop time of 19.9367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.159 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.258 | 19.258 | 19.258 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097391 | 0.097391 | 0.097391 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50169 | 0.50169 | 0.50169 | 0.0 | 2.52 Other | | 0.07991 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364682 ave 364682 max 364682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364682 Ave neighs/atom = 91.1705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347907278299, Press = 0.534996322947246 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11109.793 -11109.793 -11253.01 -11253.01 277.0629 277.0629 69579.713 69579.713 -708.89098 -708.89098 34000 -11113.615 -11113.615 -11253.766 -11253.766 271.13188 271.13188 69523.27 69523.27 17.333535 17.333535 Loop time of 17.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.947 hours/ns, 56.156 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076846 | 0.076846 | 0.076846 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36059 | 0.36059 | 0.36059 | 0.0 | 2.02 Other | | 0.04963 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364056 ave 364056 max 364056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364056 Ave neighs/atom = 91.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.327651944192, Press = 0.898625589546537 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11113.615 -11113.615 -11253.766 -11253.766 271.13188 271.13188 69523.27 69523.27 17.333535 17.333535 35000 -11112.908 -11112.908 -11253.838 -11253.838 272.63817 272.63817 69514.447 69514.447 109.38302 109.38302 Loop time of 19.6846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.801 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.893 | 18.893 | 18.893 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21752 | 0.21752 | 0.21752 | 0.0 | 1.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47415 | 0.47415 | 0.47415 | 0.0 | 2.41 Other | | 0.1002 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364684 ave 364684 max 364684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364684 Ave neighs/atom = 91.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318590621527, Press = 1.26271502554369 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11112.908 -11112.908 -11253.838 -11253.838 272.63817 272.63817 69514.447 69514.447 109.38302 109.38302 36000 -11113.086 -11113.086 -11253.667 -11253.667 271.96475 271.96475 69553.573 69553.573 -424.46139 -424.46139 Loop time of 19.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.037 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.699 | 18.699 | 18.699 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057589 | 0.057589 | 0.057589 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 2.29 Other | | 0.02005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365072 ave 365072 max 365072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365072 Ave neighs/atom = 91.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302970732758, Press = 0.96122468058694 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11113.086 -11113.086 -11253.667 -11253.667 271.96475 271.96475 69553.573 69553.573 -424.46139 -424.46139 37000 -11112.018 -11112.018 -11252.319 -11252.319 271.42283 271.42283 69539.995 69539.995 -109.62859 -109.62859 Loop time of 19.1964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.093 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.737 | 18.737 | 18.737 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057373 | 0.057373 | 0.057373 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36187 | 0.36187 | 0.36187 | 0.0 | 1.89 Other | | 0.04022 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364602 ave 364602 max 364602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364602 Ave neighs/atom = 91.1505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.311425840315, Press = 0.974952951610764 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11112.018 -11112.018 -11252.319 -11252.319 271.42283 271.42283 69539.995 69539.995 -109.62859 -109.62859 38000 -11109.373 -11109.373 -11250.247 -11250.247 272.52901 272.52901 69508.607 69508.607 527.42495 527.42495 Loop time of 19.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.203 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097193 | 0.097193 | 0.097193 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42182 | 0.42182 | 0.42182 | 0.0 | 2.16 Other | | 0.06001 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364982 ave 364982 max 364982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364982 Ave neighs/atom = 91.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339676436148, Press = 0.256665011421212 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11109.373 -11109.373 -11250.247 -11250.247 272.52901 272.52901 69508.607 69508.607 527.42495 527.42495 39000 -11107.174 -11107.174 -11252.598 -11252.598 281.33212 281.33212 69523.72 69523.72 169.05915 169.05915 Loop time of 19.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.371 ns/day, 5.491 hours/ns, 50.590 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.141 | 19.141 | 19.141 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097179 | 0.097179 | 0.097179 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.48941 | 0.48941 | 0.48941 | 0.0 | 2.48 Other | | 0.0395 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365890 ave 365890 max 365890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365890 Ave neighs/atom = 91.4725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352608265354, Press = -0.304332487511812 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11107.174 -11107.174 -11252.598 -11252.598 281.33212 281.33212 69523.72 69523.72 169.05915 169.05915 40000 -11111.545 -11111.545 -11253.749 -11253.749 275.10377 275.10377 69545.183 69545.183 -313.73106 -313.73106 Loop time of 19.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.009 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.957 | 18.957 | 18.957 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077171 | 0.077171 | 0.077171 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47065 | 0.47065 | 0.47065 | 0.0 | 2.40 Other | | 0.09981 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365494 ave 365494 max 365494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365494 Ave neighs/atom = 91.3735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424509479419, Press = 0.0303757117341397 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11111.545 -11111.545 -11253.749 -11253.749 275.10377 275.10377 69545.183 69545.183 -313.73106 -313.73106 41000 -11113.758 -11113.758 -11254.937 -11254.937 273.12022 273.12022 69530.797 69530.797 -211.73985 -211.73985 Loop time of 19.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.577 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45062 | 0.45062 | 0.45062 | 0.0 | 2.37 Other | | 0.07976 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364704 ave 364704 max 364704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364704 Ave neighs/atom = 91.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428144665523, Press = 0.678684466744656 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11113.758 -11113.758 -11254.937 -11254.937 273.12022 273.12022 69530.797 69530.797 -211.73985 -211.73985 42000 -11113.886 -11113.886 -11252.516 -11252.516 268.18979 268.18979 69539.136 69539.136 -148.70219 -148.70219 Loop time of 19.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.341 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097049 | 0.097049 | 0.097049 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41808 | 0.41808 | 0.41808 | 0.0 | 2.19 Other | | 0.07199 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364634 ave 364634 max 364634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364634 Ave neighs/atom = 91.1585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471417478567, Press = 1.29024896736025 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11113.886 -11113.886 -11252.516 -11252.516 268.18979 268.18979 69539.136 69539.136 -148.70219 -148.70219 43000 -11110.831 -11110.831 -11253.516 -11253.516 276.03251 276.03251 69528.156 69528.156 2.1946245 2.1946245 Loop time of 19.387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.581 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05744 | 0.05744 | 0.05744 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4227 | 0.4227 | 0.4227 | 0.0 | 2.18 Other | | 0.04003 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364804 ave 364804 max 364804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364804 Ave neighs/atom = 91.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454455096357, Press = 0.537907141156983 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11110.831 -11110.831 -11253.516 -11253.516 276.03251 276.03251 69558.675 981.05947 981.05947 44000 -11092.79 -11092.79 -11244.962 -11244.962 294.38703 294.38703 69572.641 69572.641 341.19192 341.19192 Loop time of 19.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.868 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.121 | 19.121 | 19.121 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076798 | 0.076798 | 0.076798 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 2.04 Other | | 0.05993 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366610 ave 366610 max 366610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366610 Ave neighs/atom = 91.6525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794667302958, Press = 0.490960274418076 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11092.79 -11092.79 -11244.962 -11244.962 294.38703 294.38703 69572.641 69572.641 341.19192 341.19192 45000 -11087.891 -11087.891 -11243.323 -11243.323 300.69268 300.69268 69650.671 69650.671 -619.0185 -619.0185 Loop time of 19.7312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.681 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.211 | 19.211 | 19.211 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077222 | 0.077222 | 0.077222 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38259 | 0.38259 | 0.38259 | 0.0 | 1.94 Other | | 0.06013 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365482 ave 365482 max 365482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365482 Ave neighs/atom = 91.3705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797173100654, Press = 0.359140194107332 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11087.891 -11087.891 -11243.323 -11243.323 300.69268 300.69268 69650.671 69650.671 -619.0185 -619.0185 46000 -11091.009 -11091.009 -11240.072 -11240.072 288.37271 288.37271 69607.043 69607.043 209.89246 209.89246 Loop time of 20.1871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.536 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076934 | 0.076934 | 0.076934 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45171 | 0.45171 | 0.45171 | 0.0 | 2.24 Other | | 0.03971 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364614 ave 364614 max 364614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364614 Ave neighs/atom = 91.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788973817865, Press = 1.5541049133086 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11091.009 -11091.009 -11240.072 -11240.072 288.37271 288.37271 69607.043 69607.043 209.89246 209.89246 47000 -11089.732 -11089.732 -11242.536 -11242.536 295.60964 295.60964 69598.155 69598.155 227.30408 227.30408 Loop time of 20.2694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.335 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43224 | 0.43224 | 0.43224 | 0.0 | 2.13 Other | | 0.06008 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365924 ave 365924 max 365924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365924 Ave neighs/atom = 91.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776905996742, Press = -0.0271107323877621 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11089.732 -11089.732 -11242.536 -11242.536 295.60964 295.60964 69598.155 69598.155 227.30408 227.30408 48000 -11091.089 -11091.089 -11243.994 -11243.994 295.80538 295.80538 69601.486 69601.486 -23.929662 -23.929662 Loop time of 19.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.788 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4017 | 0.4017 | 0.4017 | 0.0 | 2.04 Other | | 0.06004 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364954 ave 364954 max 364954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364954 Ave neighs/atom = 91.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778809335829, Press = 1.54062363236144 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11091.089 -11091.089 -11243.994 -11243.994 295.80538 295.80538 69601.486 69601.486 -23.929662 -23.929662 49000 -11082.148 -11082.148 -11237.111 -11237.111 299.78601 299.78601 69624.075 69624.075 408.36567 408.36567 Loop time of 19.8204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.453 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05279 | 0.05279 | 0.05279 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43267 | 0.43267 | 0.43267 | 0.0 | 2.18 Other | | 0.06006 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365460 ave 365460 max 365460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365460 Ave neighs/atom = 91.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83527956169, Press = 0.532718843310042 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11082.148 -11082.148 -11237.111 -11237.111 299.78601 299.78601 69624.075 69624.075 408.36567 408.36567 50000 -11094.797 -11094.797 -11244.897 -11244.897 290.3787 290.3787 69610.307 69610.307 -244.32767 -244.32767 Loop time of 19.4283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.471 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42332 | 0.42332 | 0.42332 | 0.0 | 2.18 Other | | 0.04 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366072 ave 366072 max 366072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366072 Ave neighs/atom = 91.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855661356484, Press = 0.835631564419593 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11094.797 -11094.797 -11244.897 -11244.897 290.3787 290.3787 69610.307 69610.307 -244.32767 -244.32767 51000 -11091.566 -11091.566 -11241.818 -11241.818 290.67296 290.67296 69595.45 69595.45 223.00098 223.00098 Loop time of 20.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.748 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.351 | 20.351 | 20.351 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077021 | 0.077021 | 0.077021 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47495 | 0.47495 | 0.47495 | 0.0 | 2.27 Other | | 0.04033 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364756 ave 364756 max 364756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364756 Ave neighs/atom = 91.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862266691726, Press = 0.657469407087927 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11091.566 -11091.566 -11241.818 -11241.818 290.67296 290.67296 69595.45 69595.45 223.00098 223.00098 52000 -11089.912 -11089.912 -11242.654 -11242.654 295.49075 295.49075 69537.34 69537.34 1067.9622 1067.9622 Loop time of 20.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.272 ns/day, 5.617 hours/ns, 49.449 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.682 | 19.682 | 19.682 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40298 | 0.40298 | 0.40298 | 0.0 | 1.99 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365632 ave 365632 max 365632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365632 Ave neighs/atom = 91.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873441865185, Press = 1.09663341787501 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11089.912 -11089.912 -11242.654 -11242.654 295.49075 295.49075 69537.34 69537.34 1067.9622 1067.9622 53000 -11092.78 -11092.78 -11244.841 -11244.841 294.17179 294.17179 69618.121 69618.121 -316.41464 -316.41464 Loop time of 19.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.313 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.338 | 19.338 | 19.338 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096766 | 0.096766 | 0.096766 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40042 | 0.40042 | 0.40042 | 0.0 | 2.01 Other | | 0.03982 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365962 ave 365962 max 365962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365962 Ave neighs/atom = 91.4905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88169313597, Press = 0.377707394763412 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11092.78 -11092.78 -11244.841 -11244.841 294.17179 294.17179 69618.121 69618.121 -316.41464 -316.41464 54000 -11090.005 -11090.005 -11241.424 -11241.424 292.93003 292.93003 69624.37 69624.37 -103.88181 -103.88181 Loop time of 19.4695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.362 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036646 | 0.036646 | 0.036646 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36103 | 0.36103 | 0.36103 | 0.0 | 1.85 Other | | 0.0399 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364668 ave 364668 max 364668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364668 Ave neighs/atom = 91.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895358641051, Press = 1.48547952415 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11090.005 -11090.005 -11241.424 -11241.424 292.93003 292.93003 69624.37 69624.37 -103.88181 -103.88181 55000 -11093.86 -11093.86 -11245.115 -11245.115 292.61318 292.61318 69536.443 69536.443 816.80333 816.80333 Loop time of 19.9595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.101 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056765 | 0.056765 | 0.056765 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4011 | 0.4011 | 0.4011 | 0.0 | 2.01 Other | | 0.1201 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365636 ave 365636 max 365636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365636 Ave neighs/atom = 91.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9004608632, Press = 0.18206708053968 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11093.86 -11093.86 -11245.115 -11245.115 292.61318 292.61318 69536.443 69536.443 816.80333 816.80333 56000 -11085.183 -11085.183 -11241.585 -11241.585 302.57117 302.57117 69693.75 69693.75 -998.18912 -998.18912 Loop time of 19.4744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.410 hours/ns, 51.350 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.866 | 18.866 | 18.866 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41118 | 0.41118 | 0.41118 | 0.0 | 2.11 Other | | 0.07993 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366108 ave 366108 max 366108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366108 Ave neighs/atom = 91.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915190021261, Press = 0.911319808539181 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11085.183 -11085.183 -11241.585 -11241.585 302.57117 302.57117 69693.75 69693.75 -998.18912 -998.18912 57000 -11093.242 -11093.242 -11244.129 -11244.129 291.90011 291.90011 69582.887 69582.887 231.96981 231.96981 Loop time of 19.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.106 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091545 | 0.091545 | 0.091545 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30981 | 0.30981 | 0.30981 | 0.0 | 1.58 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364338 ave 364338 max 364338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364338 Ave neighs/atom = 91.0845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938156629791, Press = 0.793838784800068 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11093.242 -11093.242 -11244.129 -11244.129 291.90011 291.90011 69582.887 69582.887 231.96981 231.96981 58000 -11089.976 -11089.976 -11244.742 -11244.742 299.40572 299.40572 69683.573 69683.573 -1201.1881 -1201.1881 Loop time of 19.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.259 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.339 | 19.339 | 19.339 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086471 | 0.086471 | 0.086471 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45171 | 0.45171 | 0.45171 | 0.0 | 2.27 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365888 ave 365888 max 365888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365888 Ave neighs/atom = 91.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922068988214, Press = 0.278071964988717 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11089.976 -11089.976 -11244.742 -11244.742 299.40572 299.40572 69683.573 69683.573 -1201.1881 -1201.1881 59000 -11095.695 -11095.695 -11245.852 -11245.852 290.48878 290.48878 69592.272 69592.272 -55.858957 -55.858957 Loop time of 19.9502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.125 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087134 | 0.087134 | 0.087134 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34112 | 0.34112 | 0.34112 | 0.0 | 1.71 Other | | 0.03977 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364374 ave 364374 max 364374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364374 Ave neighs/atom = 91.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916555660808, Press = 0.740983926577792 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11095.695 -11095.695 -11245.852 -11245.852 290.48878 290.48878 69592.272 69592.272 -55.858957 -55.858957 60000 -11089.532 -11089.532 -11242.687 -11242.687 296.28913 296.28913 69523.857 69523.857 1279.609 1279.609 Loop time of 19.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.496 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.59 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40542 | 0.40542 | 0.40542 | 0.0 | 2.05 Other | | 0.05979 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365002 ave 365002 max 365002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365002 Ave neighs/atom = 91.2505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913046464108, Press = 0.870721745121379 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11089.532 -11089.532 -11242.687 -11242.687 296.28913 296.28913 69523.857 69523.857 1279.609 1279.609 61000 -11095.835 -11095.835 -11244.682 -11244.682 287.95374 287.95374 69643.258 69643.258 -741.9667 -741.9667 Loop time of 19.7325 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.678 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097022 | 0.097022 | 0.097022 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42622 | 0.42622 | 0.42622 | 0.0 | 2.16 Other | | 0.04008 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366284 ave 366284 max 366284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366284 Ave neighs/atom = 91.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935059690186, Press = 0.0244922133829796 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11095.835 -11095.835 -11244.682 -11244.682 287.95374 287.95374 69643.258 69643.258 -741.9667 -741.9667 62000 -11089.801 -11089.801 -11240.623 -11240.623 291.7752 291.7752 69691.963 69691.963 -1001.7333 -1001.7333 Loop time of 19.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.366 hours/ns, 51.769 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057593 | 0.057593 | 0.057593 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48673 | 0.48673 | 0.48673 | 0.0 | 2.52 Other | | 0.03995 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364328 ave 364328 max 364328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364328 Ave neighs/atom = 91.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908553384868, Press = 1.12314514507604 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11089.801 -11089.801 -11240.623 -11240.623 291.7752 291.7752 69691.963 69691.963 -1001.7333 -1001.7333 63000 -11095.812 -11095.812 -11247.065 -11247.065 292.6094 292.6094 69478.188 69478.188 1454.6086 1454.6086 Loop time of 19.272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.889 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 0.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50116 | 0.50116 | 0.50116 | 0.0 | 2.60 Other | | 0.03987 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365116 ave 365116 max 365116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365116 Ave neighs/atom = 91.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902533214227, Press = 0.524615625327428 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11095.812 -11095.812 -11247.065 -11247.065 292.6094 292.6094 69478.188 69478.188 1454.6086 1454.6086 64000 -11089.299 -11089.299 -11239.674 -11239.674 290.91029 290.91029 69641.115 69641.115 -195.7859 -195.7859 Loop time of 19.8215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.450 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.283 | 19.283 | 19.283 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.59 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.361 | 0.361 | 0.361 | 0.0 | 1.82 Other | | 0.06011 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365994 ave 365994 max 365994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365994 Ave neighs/atom = 91.4985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893223556281, Press = 1.0933664985295 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11089.299 -11089.299 -11239.674 -11239.674 290.91029 290.91029 69641.115 69641.115 -195.7859 -195.7859 65000 -11090.565 -11090.565 -11245.281 -11245.281 299.30835 299.30835 69532.835 69532.835 905.20584 905.20584 Loop time of 19.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.113 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077038 | 0.077038 | 0.077038 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51137 | 0.51137 | 0.51137 | 0.0 | 2.66 Other | | 0.03992 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365324 ave 365324 max 365324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365324 Ave neighs/atom = 91.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903047326536, Press = 0.472932258142268 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11090.565 -11090.565 -11245.281 -11245.281 299.30835 299.30835 69532.835 69532.835 905.20584 905.20584 66000 -11091.146 -11091.146 -11241.464 -11241.464 290.80066 290.80066 69659.607 69659.607 -654.34984 -654.34984 Loop time of 20.445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.912 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.947 | 19.947 | 19.947 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13689 | 0.13689 | 0.13689 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30109 | 0.30109 | 0.30109 | 0.0 | 1.47 Other | | 0.05978 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365412 ave 365412 max 365412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365412 Ave neighs/atom = 91.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942259617906, Press = 0.30494936374332 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11091.146 -11091.146 -11241.464 -11241.464 290.80066 290.80066 69659.607 69659.607 -654.34984 -654.34984 67000 -11084.474 -11084.474 -11239.673 -11239.673 300.24304 300.24304 69542.067 69542.067 1296.1849 1296.1849 Loop time of 19.6743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.828 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.037 | 19.037 | 19.037 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 2.13 Other | | 0.1002 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365276 ave 365276 max 365276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365276 Ave neighs/atom = 91.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953426937823, Press = 0.527470581779236 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11084.474 -11084.474 -11239.673 -11239.673 300.24304 300.24304 69542.067 69542.067 1296.1849 1296.1849 68000 -11091.932 -11091.932 -11239.765 -11239.765 285.99294 285.99294 69663.943 69663.943 -544.34469 -544.34469 Loop time of 19.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.678 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown:MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.88 | 18.88 | 18.88 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.61 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41181 | 0.41181 | 0.41181 | 0.0 | 2.12 Other | | 0.0199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364956 ave 364956 max 364956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364956 Ave neighs/atom = 91.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395386125499, Press = 0.710943206884204 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11110.033 -11110.033 -11252.498 -11252.498 275.60986 275.60986 69483.522 69483.522 701.81204 701.81204 69000 -11112.843 -11112.843 -11255.748 -11255.748 276.45947 276.45947 69524.299 69524.299 -205.65243 -205.65243 Loop time of 18.4545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.187 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.63 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41305 | 0.41305 | 0.41305 | 0.0 | 2.24 Other | | 0.0198 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365680 ave 365680 max 365680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365680 Ave neighs/atom = 91.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392861953778, Press = 0.388559178644671 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11112.843 -11112.843 -11255.748 -11255.748 276.45947 276.45947 69524.299 69524.299 -205.65243 -205.65243 70000 -11112.512 -11112.512 -11252.021 -11252.021 269.88989 269.88989 69532.575 69532.575 11.169739 11.169739 Loop time of 19.4267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.396 hours/ns, 51.476 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45132 | 0.45132 | 0.45132 | 0.0 | 2.32 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364252 ave 364252 max 364252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364252 Ave neighs/atom = 91.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388202579693, Press = 0.343197197386087 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11112.512 -11112.512 -11252.021 -11252.021 269.88989 269.88989 69532.575 69532.575 11.169739 11.169739 71000 -11113.652 -11113.652 -11253.455 -11253.455 270.45912 270.45912 69512.071 69512.071 156.49158 156.49158 Loop time of 17.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.027 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.333 | 17.333 | 17.333 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35885 | 0.35885 | 0.35885 | 0.0 | 2.01 Other | | 0.01948 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364680 ave 364680 max 364680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364680 Ave neighs/atom = 91.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374475868354, Press = -0.135627926190909 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11113.652 -11113.652 -11253.455 -11253.455 270.45912 270.45912 69512.071 69512.071 156.49158 156.49158 72000 -11111.308 -11111.308 -11254.756 -11254.756 277.51011 277.51011 69565.833 69565.833 -659.01357 -659.01357 Loop time of 18.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.011 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.78 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.11 Modify | 0.38173 | 0.38173 | 0.38173 | 0.0 | 2.02 Other | | 0.04 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364658 ave 364658 max 364658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364658 Ave neighs/atom = 91.1645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368020712045, Press = 0.337356340723488 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11111.308 -11111.308 -11254.756 -11254.756 277.51011 277.51011 69565.833 69565.833 -659.01357 -659.01357 73000 -11112.564 -11112.564 -11252.708 -11252.708 271.11818 271.11818 69569.084 69569.084 -593.35375 -593.35375 Loop time of 19.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.250 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.994 | 18.994 | 18.994 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097017 | 0.097017 | 0.097017 | 0.0 | 0.50 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 1.85 Other | | 0.05998 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363534 ave 363534 max 363534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363534 Ave neighs/atom = 90.8835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363813525642, Press = 0.77763505549656 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11112.564 -11112.564 -11252.708 -11252.708 271.11818 271.11818 69569.084 69569.084 -593.35375 -593.35375 74000 -11113.595 -11113.595 -11254.402 -11254.402 272.40039 272.40039 69482.929 69482.929 504.53243 504.53243 Loop time of 18.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.184 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.285 | 18.285 | 18.285 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097295 | 0.097295 | 0.097295 | 0.0 | 0.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38068 | 0.38068 | 0.38068 | 0.0 | 2.02 Other | | 0.04002 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364258 ave 364258 max 364258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364258 Ave neighs/atom = 91.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373462503007, Press = 0.791803025220949 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11113.595 -11113.595 -11254.402 -11254.402 272.40039 272.40039 69482.929 69482.929 504.53243 504.53243 75000 -11110.824 -11110.824 -11254.119 -11254.119 277.21425 277.21425 69493.95 69493.95 360.16993 360.16993 Loop time of 18.731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.387 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.201 | 18.201 | 18.201 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43315 | 0.43315 | 0.43315 | 0.0 | 2.31 Other | | 0.01985 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365428 ave 365428 max 365428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365428 Ave neighs/atom = 91.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380308840997, Press = 0.345004504414936 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11110.824 -11110.824 -11254.119 -11254.119 277.21425 277.21425 69493.95 69493.95 360.16993 360.16993 76000 -11115.346 -11115.346 -11257.536 -11257.536 275.07636 275.07636 69478.221 69478.221 308.39854 308.39854 Loop time of 19.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.844 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067721 | 0.067721 | 0.067721 | 0.0 | 0.35 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.2913 | 0.2913 | 0.2913 | 0.0 | 1.51 Other | | 0.08002 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365242 ave 365242 max 365242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365242 Ave neighs/atom = 91.3105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389030289989, Press = -0.0339961620371018 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11115.346 -11115.346 -11257.536 -11257.536 275.07636 275.07636 69478.221 69478.221 308.39854 308.39854 77000 -11109.127 -11109.127 -11253.464 -11253.464 279.22904 279.22904 69564.46 69564.46 -536.38559 -536.38559 Loop time of 18.9442 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.787 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036797 | 0.036797 | 0.036797 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.44981 | 0.44981 | 0.44981 | 0.0 | 2.37 Other | | 0.03984 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364778 ave 364778 max 364778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364778 Ave neighs/atom = 91.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395587657226, Press = 0.170159454199253 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11109.127 -11109.127 -11253.464 -11253.464 279.22904 279.22904 69564.46 69564.46 -536.38559 -536.38559 78000 -11107.55 -11107.55 -11250.234 -11250.234 276.03287 276.03287 69577.64 69577.64 -426.77628 -426.77628 Loop time of 18.6142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.171 hours/ns, 53.722 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.057 | 18.057 | 18.057 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076719 | 0.076719 | 0.076719 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40048 | 0.40048 | 0.40048 | 0.0 | 2.15 Other | | 0.08 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364338 ave 364338 max 364338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364338 Ave neighs/atom = 91.0845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405633750451, Press = 0.325088030344362 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11107.55 -11107.55 -11250.234 -11250.234 276.03287 276.03287 69577.64 69577.64 -426.77628 -426.77628 79000 -11116.275 -11116.275 -11254.087 -11254.087 266.60785 266.60785 69500.462 69500.462 295.00376 295.00376 Loop time of 18.562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.874 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.109 | 18.109 | 18.109 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057363 | 0.057363 | 0.057363 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35595 | 0.35595 | 0.35595 | 0.0 | 1.92 Other | | 0.03971 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364434 ave 364434 max 364434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364434 Ave neighs/atom = 91.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416521952903, Press = 0.875599439879519 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11116.275 -11116.275 -11254.087 -11254.087 266.60785 266.60785 69500.462 69500.462 295.00376 295.00376 80000 -11108.605 -11108.605 -11252.447 -11252.447 278.27247 278.27247 69488.687 69488.687 643.13509 643.13509 Loop time of 17.831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.845 ns/day, 4.953 hours/ns, 56.082 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096773 | 0.096773 | 0.096773 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40007 | 0.40007 | 0.40007 | 0.0 | 2.24 Other | | 0.04058 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365122 ave 365122 max 365122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365122 Ave neighs/atom = 91.2805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415925316913, Press = 0.584703054015614 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11108.605 -11108.605 -11252.447 -11252.447 278.27247 278.27247 69488.687 69488.687 643.13509 643.13509 81000 -11116.102 -11116.102 -11255.684 -11255.684 270.03064 270.03064 69464.414 69464.414 638.43218 638.43218 Loop time of 19.0798 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.411 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38171 | 0.38171 | 0.38171 | 0.0 | 2.00 Other | | 0.03996 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365738 ave 365738 max 365738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365738 Ave neighs/atom = 91.4345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419758649309, Press = 0.212203100576594 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11116.102 -11116.102 -11255.684 -11255.684 270.03064 270.03064 69464.414 69464.414 638.43218 638.43218 82000 -11111.516 -11111.516 -11254.365 -11254.365 276.3504 276.3504 69534.609 69534.609 -223.74349 -223.74349 Loop time of 17.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.994 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.246 | 17.246 | 17.246 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091576 | 0.091576 | 0.091576 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41147 | 0.41147 | 0.41147 | 0.0 | 2.30 Other | | 0.1099 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365358 ave 365358 max 365358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365358 Ave neighs/atom = 91.3395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414605609325, Press = 0.0734578312193158 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11111.516 -11111.516 -11254.365 -11254.365 276.3504 276.3504 69534.609 69534.609 -223.74349 -223.74349 83000 -11113.236 -11113.236 -11253.91 -11253.91 272.14194 272.14194 69501.633 69501.633 302.81612 302.81612 Loop time of 19.1973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.333 hours/ns, 52.091 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39144 | 0.39144 | 0.39144 | 0.0 | 2.04 Other | | 0.05983 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364806 ave 364806 max 364806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364806 Ave neighs/atom = 91.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409335746758, Press = 0.274261761611194 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11113.236 -11113.236 -11253.91 -11253.91 272.14194 272.14194 69501.633 69501.633 302.81612 302.81612 84000 -11107.434 -11107.434 -11251.308 -11251.308 278.33551 278.33551 69481.138 69481.138 879.44665 879.44665 Loop time of 17.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.656 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.993 | 16.993 | 16.993 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44647 | 0.44647 | 0.44647 | 0.0 | 2.53 Other | | 0.079 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364946 ave 364946 max 364946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364946 Ave neighs/atom = 91.2365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409663911615, Press = 0.137855366785799 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11107.434 -11107.434 -11251.308 -11251.308 278.33551 278.33551 69481.138 69481.138 879.44665 879.44665 85000 -11114.567 -11114.567 -11254.46 -11254.46 270.63252 270.63252 69544.155 69544.155 -391.3567 -391.3567 Loop time of 18.0075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.798 ns/day, 5.002 hours/ns, 55.533 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44103 | 0.44103 | 0.44103 | 0.0 | 2.45 Other | | 0.02009 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365658 ave 365658 max 365658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365658 Ave neighs/atom = 91.4145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428845658111, Press = -0.0699247379677992 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11114.567 -11114.567 -11254.46 -11254.46 270.63252 270.63252 69544.155 69544.155 -391.3567 -391.3567 86000 -11107.058 -11107.058 -11250.633 -11250.633 277.75662 277.75662 69562.549 69562.549 -242.29016 -242.29016 Loop time of 18.2152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.899 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.778 | 17.778 | 17.778 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036799 | 0.036799 | 0.036799 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38047 | 0.38047 | 0.38047 | 0.0 | 2.09 Other | | 0.01964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364428 ave 364428 max 364428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364428 Ave neighs/atom = 91.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424216311397, Press = 0.327766916732179 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11107.058 -11107.058 -11250.633 -11250.633 277.75662 277.75662 69562.549 69562.549 -242.29016 -242.29016 87000 -11111.879 -11111.879 -11252.765 -11252.765 272.55359 272.55359 69545.153 69545.153 -277.98827 -277.98827 Loop time of 18.5609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.877 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.064 | 18.064 | 18.064 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096927 | 0.096927 | 0.096927 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37996 | 0.37996 | 0.37996 | 0.0 | 2.05 Other | | 0.01973 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365086 ave 365086 max 365086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365086 Ave neighs/atom = 91.2715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44987864865, Press = 0.217665405368127 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11111.879 -11111.879 -11252.765 -11252.765 272.55359 272.55359 69545.153 69545.153 -277.98827 -277.98827 88000 -11117.979 -11117.979 -11255.758 -11255.758 266.54342 266.54342 69546.339 69546.339 -584.149 -584.149 Loop time of 17.227 on 1 procs for 1000 steps with 4000 atoms Performance: 5.015 ns/day, 4.785 hours/ns, 58.048 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.715 | 16.715 | 16.715 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36452 | 0.36452 | 0.36452 | 0.0 | 2.12 Other | | 0.03997 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365046 ave 365046 max 365046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365046 Ave neighs/atom = 91.2615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435227417541, Press = 0.0556132204509159 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11117.979 -11117.979 -11255.758 -11255.758 266.54342 266.54342 69546.339 69546.339 -584.149 -584.149 89000 -11111.897 -11111.897 -11251.626 -11251.626 270.31542 270.31542 69660.677 69660.677 -1795.9699 -1795.9699 Loop time of 18.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.425 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.189 | 18.189 | 18.189 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095829 | 0.095829 | 0.095829 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39229 | 0.39229 | 0.39229 | 0.0 | 2.10 Other | | 0.04071 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364282 ave 364282 max 364282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364282 Ave neighs/atom = 91.0705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415427546716, Press = 0.330391037519802 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11111.897 -11111.897 -11251.626 -11251.626 270.31542 270.31542 69660.677 69660.677 -1795.9699 -1795.9699 90000 -11112.181 -11112.181 -11251.82 -11251.82 270.1414 270.1414 69574.03 69574.03 -537.81675 -537.81675 Loop time of 18.4724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.135 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.99 | 17.99 | 17.99 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0572 | 0.0572 | 0.0572 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4047 | 0.4047 | 0.4047 | 0.0 | 2.19 Other | | 0.02029 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363766 ave 363766 max 363766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363766 Ave neighs/atom = 90.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427676001771, Press = 0.367625754530354 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11112.181 -11112.181 -11251.82 -11251.82 270.1414 270.1414 69574.03 69574.03 -537.81675 -537.81675 91000 -11114.047 -11114.047 -11253.567 -11253.567 269.91 269.91 69518.305 69518.305 40.413303 40.413303 Loop time of 18.8381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.084 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.421 | 18.421 | 18.421 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.62 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.2403 | 0.2403 | 0.2403 | 0.0 | 1.28 Other | | 0.05963 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364400 ave 364400 max 364400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364400 Ave neighs/atom = 91.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428391247516, Press = 0.512016077394487 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -11114.047 -11114.047 -11253.567 -11253.567 269.91 269.91 69518.305 69518.305 40.413303 40.413303 92000 -11114.129 -11114.129 -11255.571 -11255.571 273.62999 273.62999 69472.782 69472.782 556.64286 556.64286 Loop time of 19.2436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.965 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.641 | 18.641 | 18.641 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46059 | 0.46059 | 0.46059 | 0.0 | 2.39 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365114 ave 365114 max 365114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365114 Ave neighs/atom = 91.2785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424343206194, Press = 0.474246708450685 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -11114.129 -11114.129 -11255.571 -11255.571 273.62999 273.62999 69472.782 69472.782 556.64286 556.64286 93000 -11119.106 -11119.106 -11254.72 -11254.72 262.35435 262.35435 69426.253 69426.253 1220.3558 1220.3558 Loop time of 19.3471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.687 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.852 | 18.852 | 18.852 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077654 | 0.077654 | 0.077654 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 1.85 Other | | 0.05975 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365020 ave 365020 max 365020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365020 Ave neighs/atom = 91.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395454402948, Press = 0.676687816439301 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -11119.106 -11119.106 -11254.72 -11254.72 262.35435 262.35435 69426.253 69426.253 1220.3558 1220.3558 94000 -11115.594 -11115.594 -11256.091 -11256.091 271.80061 271.80061 69441.33 69441.33 949.22621 949.22621 Loop time of 18.9012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.907 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.375 | 18.375 | 18.375 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38004 | 0.38004 | 0.38004 | 0.0 | 2.01 Other | | 0.03961 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365544 ave 365544 max 365544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365544 Ave neighs/atom = 91.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387468751325, Press = 0.560605276832623 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -11115.594 -11115.594 -11256.091 -11256.091 271.80061 271.80061 69441.33 69441.33 949.22621 949.22621 95000 -11108.777 -11108.777 -11251.448 -11251.448 276.00664 276.00664 69527.126 69527.126 203.03638 203.03638 Loop time of 19.0978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.362 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.651 | 18.651 | 18.651 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057059 | 0.057059 | 0.057059 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37006 | 0.37006 | 0.37006 | 0.0 | 1.94 Other | | 0.01971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365338 ave 365338 max 365338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365338 Ave neighs/atom = 91.3345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382328887857, Press = 0.527030894002218 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -11108.777 -11108.777 -11251.448 -11251.448 276.00664 276.00664 69527.126 69527.126 203.03638 203.03638 96000 -11115.202 -11115.202 -11256.532 -11256.532 273.41346 273.41346 69483.222 69483.222 319.92453 319.92453 Loop time of 19.1844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.126 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097515 | 0.097515 | 0.097515 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34163 | 0.34163 | 0.34163 | 0.0 | 1.78 Other | | 0.07997 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364878 ave 364878 max 364878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364878 Ave neighs/atom = 91.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383184210822, Press = 0.291701888709766 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -11115.202 -11115.202 -11256.532 -11256.532 273.41346 273.41346 69483.222 69483.222 319.92453 319.92453 97000 -11109.729 -11109.729 -11251.628 -11251.628 274.5124 274.5124 69488.922 69488.922 667.97601 667.97601 Loop time of 18.39 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.377 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.861 | 17.861 | 17.861 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097318 | 0.097318 | 0.097318 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35154 | 0.35154 | 0.35154 | 0.0 | 1.91 Other | | 0.07998 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364608 ave 364608 max 364608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364608 Ave neighs/atom = 91.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396389709644, Press = 0.366286447393673 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -11109.729 -11109.729 -11251.628 -11251.628 274.5124 274.5124 69488.922 69488.922 667.97601 667.97601 98000 -11111.046 -11111.046 -11252.591 -11252.591 273.82881 273.82881 69498.91 69498.91 449.26739 449.26739 Loop time of 18.5319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.961 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058131 | 0.058131 | 0.058131 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32191 | 0.32191 | 0.32191 | 0.0 | 1.74 Other | | 0.05987 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365238 ave 365238 max 365238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365238 Ave neighs/atom = 91.3095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40935714218, Press = 0.254428345847283 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -11111.046 -11111.046 -11252.591 -11252.591 273.82881 273.82881 69498.91 69498.91 449.26739 449.26739 99000 -11113.159 -11113.159 -11256.456 -11256.456 277.2169 277.2169 69571.097 69571.097 -911.3482 -911.3482 Loop time of 18.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.147 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 0.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33945 | 0.33945 | 0.33945 | 0.0 | 1.80 Other | | 0.0399 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365070 ave 365070 max 365070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365070 Ave neighs/atom = 91.2675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399991882867, Press = -0.357972947911369 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -11113.159 -11113.159 -11256.456 -11256.456 277.2169 277.2169 69571.097 69571.097 -911.3482 -911.3482 100000 -11113.461 -11113.461 -11255.07 -11255.07 273.95033 273.95033 69583.103 69583.103 -1021.1726 -1021.1726 Loop time of 18.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.304 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.938 | 17.938 | 17.938 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077296 | 0.077296 | 0.077296 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 1.74 Other | | 0.08006 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363826 ave 363826 max 363826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363826 Ave neighs/atom = 90.9565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397195536079, Press = 0.227918170816552 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -11113.461 -11113.461 -11255.07 -11255.07 273.95033 273.95033 69583.103 69583.103 -1021.1726 -1021.1726 101000 -11111.253 -11111.253 -11255.723 -11255.723 279.48732 279.48732 69534.361 69534.361 -296.33632 -296.33632 Loop time of 18.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.654 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057554 | 0.057554 | 0.057554 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4273 | 0.4273 | 0.4273 | 0.0 | 2.25 Other | | 0.07272 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364052 ave 364052 max 364052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364052 Ave neighs/atom = 91.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399154153385, Press = 0.216579788670732 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -11111.253 -11111.253 -11255.723 -11255.723 279.48732 279.48732 69534.361 69534.361 -296.33632 -296.33632 102000 -11111.496 -11111.496 -11254.525 -11254.525 276.69963 276.69963 69572.531 69572.531 -717.73818 -717.73818 Loop time of 18.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.149 hours/ns, 53.953 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.863 | 17.863 | 17.863 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11693 | 0.11693 | 0.11693 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47511 | 0.47511 | 0.47511 | 0.0 | 2.56 Other | | 0.07992 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364164 ave 364164 max 364164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364164 Ave neighs/atom = 91.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392924379113, Press = 0.0522352892451385 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -11111.496 -11111.496 -11254.525 -11254.525 276.69963 276.69963 69572.531 69572.531 -717.73818 -717.73818 103000 -11112.371 -11112.371 -11253.456 -11253.456 272.93898 272.93898 69613.147 69613.147 -1252.374 -1252.374 Loop time of 18.782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.242 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.251 | 18.251 | 18.251 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37261 | 0.37261 | 0.37261 | 0.0 | 1.98 Other | | 0.04018 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364002 ave 364002 max 364002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364002 Ave neighs/atom = 91.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395455392065, Press = 0.164361431623624 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -11112.371 -11112.371 -11253.456 -11253.456 272.93898 272.93898 69613.147 69613.147 -1252.374 -1252.374 104000 -11108.702 -11108.702 -11251.688 -11251.688 276.61684 276.61684 69533.349 69533.349 71.528816 71.528816 Loop time of 18.7552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.319 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.161 | 18.161 | 18.161 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058344 | 0.058344 | 0.058344 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49537 | 0.49537 | 0.49537 | 0.0 | 2.64 Other | | 0.04015 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363800 ave 363800 max 363800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363800 Ave neighs/atom = 90.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388599777542, Press = 0.415649760010184 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -11108.702 -11108.702 -11251.688 -11251.688 276.61684 276.61684 69533.349 69533.349 71.528816 71.528816 105000 -11115.01 -11115.01 -11253.29 -11253.29 267.51227 267.51227 69520.229 69520.229 80.47559 80.47559 Loop time of 18.26 on 1 procs for 1000 steps with 4000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.765 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056459 | 0.056459 | 0.056459 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35928 | 0.35928 | 0.35928 | 0.0 | 1.97 Other | | 0.04931 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364760 ave 364760 max 364760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364760 Ave neighs/atom = 91.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403898018812, Press = 0.340996474964717 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -11115.01 -11115.01 -11253.29 -11253.29 267.51227 267.51227 69520.229 69520.229 80.47559 80.47559 106000 -11112.056 -11112.056 -11253.34 -11253.34 273.32414 273.32414 69538.571 69538.571 -175.70279 -175.70279 Loop time of 18.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.236 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.93 | 17.93 | 17.93 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077213 | 0.077213 | 0.077213 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39106 | 0.39106 | 0.39106 | 0.0 | 2.12 Other | | 0.03974 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364764 ave 364764 max 364764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364764 Ave neighs/atom = 91.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401872383815, Press = 0.321036171229896 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -11112.056 -11112.056 -11253.34 -11253.34 273.32414 273.32414 69538.571 69538.571 -175.70279 -175.70279 107000 -11113.889 -11113.889 -11252.671 -11252.671 268.48201 268.48201 69515.639 69515.639 181.84319 181.84319 Loop time of 18.3681 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.442 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.87 | 17.87 | 17.87 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057393 | 0.057393 | 0.057393 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 2.02 Other | | 0.06982 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364634 ave 364634 max 364634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364634 Ave neighs/atom = 91.1585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414923909139, Press = 0.34521191748521 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -11113.889 -11113.889 -11252.671 -11252.671 268.48201 268.48201 69515.639 69515.639 181.84319 181.84319 108000 -11111.7 -11111.7 -11254.199 -11254.199 275.67282 275.67282 69575.507 69575.507 -752.28351 -752.28351 Loop time of 19.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.136 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087405 | 0.087405 | 0.087405 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47415 | 0.47415 | 0.47415 | 0.0 | 2.47 Other | | 0.16 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365256 ave 365256 max 365256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365256 Ave neighs/atom = 91.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412682267535, Press = 0.336155155341445 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -11111.7 -11111.7 -11254.199 -11254.199 275.67282 275.67282 69575.507 69575.507 -752.28351 -752.28351 109000 -11108.205 -11108.205 -11252.114 -11252.114 278.40182 278.40182 69544.168 69544.168 -83.266282 -83.266282 Loop time of 18.734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.379 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.198 | 18.198 | 18.198 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097206 | 0.097206 | 0.097206 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35883 | 0.35883 | 0.35883 | 0.0 | 1.92 Other | | 0.08009 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363940 ave 363940 max 363940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363940 Ave neighs/atom = 90.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420339089347, Press = 0.500854795021491 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -11108.205 -11108.205 -11252.114 -11252.114 278.40182 278.40182 69544.168 69544.168 -83.266282 -83.266282 110000 -11114.219 -11114.219 -11255.531 -11255.531 273.37812 273.37812 69447.722 69447.722 926.72906 926.72906 Loop time of 18.9858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.671 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13777 | 0.13777 | 0.13777 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40988 | 0.40988 | 0.40988 | 0.0 | 2.16 Other | | 0.05989 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364212 ave 364212 max 364212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364212 Ave neighs/atom = 91.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42414045644, Press = 0.424978105722673 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -11114.219 -11114.219 -11255.531 -11255.531 273.37812 273.37812 69447.722 69447.722 926.72906 926.72906 111000 -11110.165 -11110.165 -11253.292 -11253.292 276.88958 276.88958 69543.457 69543.457 -258.57995 -258.57995 Loop time of 18.4301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.259 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077222 | 0.077222 | 0.077222 | 0.0 | 0.42 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.57492 | 0.57492 | 0.57492 | 0.0 | 3.12 Other | | 0.04022 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365308 ave 365308 max 365308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365308 Ave neighs/atom = 91.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434592886327, Press = 0.114206132278895 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -11110.165 -11110.165 -11253.292 -11253.292 276.88958 276.88958 69543.457 69543.457 -258.57995 -258.57995 112000 -11110.919 -11110.919 -11253.766 -11253.766 276.34685 276.34685 69582.621 69582.621 -828.1801 -828.1801 Loop time of 18.0667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.350 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.579 | 17.579 | 17.579 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36067 | 0.36067 | 0.36067 | 0.0 | 2.00 Other | | 0.05975 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364750 ave 364750 max 364750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364750 Ave neighs/atom = 91.1875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424729794116, Press = 0.0713482445811119 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -11110.919 -11110.919 -11253.766 -11253.766 276.34685 276.34685 69582.621 69582.621 -828.1801 -828.1801 113000 -11115.759 -11115.759 -11253.06 -11253.06 265.61692 265.61692 69607.351 69607.351 -1219.289 -1219.289 Loop time of 19.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.299 hours/ns, 52.419 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.66 | 18.66 | 18.66 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097404 | 0.097404 | 0.097404 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28046 | 0.28046 | 0.28046 | 0.0 | 1.47 Other | | 0.03957 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364052 ave 364052 max 364052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364052 Ave neighs/atom = 91.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417446853308, Press = 0.412027214818736 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -11115.759 -11115.759 -11253.06 -11253.06 265.61692 265.61692 69607.351 69607.351 -1219.289 -1219.289 114000 -11112.603 -11112.603 -11253.711 -11253.711 272.98376 272.98376 69512.961 69512.961 165.69894 165.69894 Loop time of 18.8718 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.989 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.324 | 18.324 | 18.324 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34089 | 0.34089 | 0.34089 | 0.0 | 1.81 Other | | 0.0597 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363904 ave 363904 max 363904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363904 Ave neighs/atom = 90.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413385457569, Press = 0.459553510816898 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -11112.603 -11112.603 -11253.711 -11253.711 272.98376 272.98376 69512.961 69512.961 165.69894 165.69894 115000 -11114.592 -11114.592 -11254.022 -11254.022 269.73668 269.73668 69496.542 69496.542 361.92625 361.92625 Loop time of 18.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.450 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097315 | 0.097315 | 0.097315 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44082 | 0.44082 | 0.44082 | 0.0 | 2.36 Other | | 0.01968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365036 ave 365036 max 365036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365036 Ave neighs/atom = 91.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396851017804, Press = 0.308092440008 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -11114.592 -11114.592 -11254.022 -11254.022 269.73668 269.73668 69496.542 69496.542 361.92625 361.92625 116000 -11109.882 -11109.882 -11250.916 -11250.916 272.84061 272.84061 69500.395 69500.395 641.03565 641.03565 Loop time of 18.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.142 hours/ns, 54.018 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52025 | 0.52025 | 0.52025 | 0.0 | 2.81 Other | | 0.0603 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364782 ave 364782 max 364782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364782 Ave neighs/atom = 91.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405180021051, Press = 0.18706015653592 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -11109.882 -11109.882 -11250.916 -11250.916 272.84061 272.84061 69500.395 69500.395 641.03565 641.03565 117000 -11115.561 -11115.561 -11256.442 -11256.442 272.54435 272.54435 69507.148 69507.148 -25.342966 -25.342966 Loop time of 17.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 5.037 ns/day, 4.764 hours/ns, 58.303 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.683 | 16.683 | 16.683 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098602 | 0.098602 | 0.098602 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34236 | 0.34236 | 0.34236 | 0.0 | 2.00 Other | | 0.02795 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365260 ave 365260 max 365260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365260 Ave neighs/atom = 91.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406034550242, Press = 0.306033310469029 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -11115.561 -11115.561 -11256.442 -11256.442 272.54435 272.54435 69507.148 69507.148 -25.342966 -25.342966 118000 -11111.509 -11111.509 -11254.193 -11254.193 276.03217 276.03217 69557.482 69557.482 -544.68919 -544.68919 Loop time of 18.4056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.331 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.018 | 18.018 | 18.018 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056933 | 0.056933 | 0.056933 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25032 | 0.25032 | 0.25032 | 0.0 | 1.36 Other | | 0.07984 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364588 ave 364588 max 364588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364588 Ave neighs/atom = 91.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403286200471, Press = 0.0943306477872781 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -11111.509 -11111.509 -11254.193 -11254.193 276.03217 276.03217 69557.482 69557.482 -544.68919 -544.68919 119000 -11112.247 -11112.247 -11253.69 -11253.69 273.63098 273.63098 69575.444 69575.444 -753.19508 -753.19508 Loop time of 18.2339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.843 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091689 | 0.091689 | 0.091689 | 0.0 | 0.50 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.3606 | 0.3606 | 0.3606 | 0.0 | 1.98 Other | | 0.08983 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364496 ave 364496 max 364496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364496 Ave neighs/atom = 91.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407438935031, Press = 0.359277942923086 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -11112.247 -11112.247 -11253.69 -11253.69 273.63098 273.63098 69575.444 69575.444 -753.19508 -753.19508 120000 -11116.188 -11116.188 -11254.898 -11254.898 268.34357 268.34357 69545.296 69545.296 -465.69029 -465.69029 Loop time of 18.9307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.824 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40214 | 0.40214 | 0.40214 | 0.0 | 2.12 Other | | 0.04084 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364124 ave 364124 max 364124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364124 Ave neighs/atom = 91.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389700081323, Press = 0.456410547191376 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -11116.188 -11116.188 -11254.898 -11254.898 268.34357 268.34357 69545.296 69545.296 -465.69029 -465.69029 121000 -11111.121 -11111.121 -11256.024 -11256.024 280.32441 280.32441 69505.106 69505.106 89.386909 89.386909 Loop time of 17.2809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.867 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056834 | 0.056834 | 0.056834 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45983 | 0.45983 | 0.45983 | 0.0 | 2.66 Other | | 0.03959 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364490 ave 364490 max 364490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364490 Ave neighs/atom = 91.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396238992325, Press = 0.384571906856148 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -11111.121 -11111.121 -11256.024 -11256.024 280.32441 280.32441 69505.106 69505.106 89.386909 89.386909 122000 -11113.108 -11113.108 -11252.869 -11252.869 270.37738 270.37738 69488.096 69488.096 575.57478 575.57478 Loop time of 17.907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.844 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057006 | 0.057006 | 0.057006 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44117 | 0.44117 | 0.44117 | 0.0 | 2.46 Other | | 0.07991 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364722 ave 364722 max 364722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364722 Ave neighs/atom = 91.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403776708019, Press = 0.0414237541235704 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -11113.108 -11113.108 -11252.869 -11252.869 270.37738 270.37738 69488.096 69488.096 575.57478 575.57478 123000 -11111.234 -11111.234 -11253.44 -11253.44 275.10715 275.10715 69518.103 69518.103 109.61849 109.61849 Loop time of 19.0065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.280 hours/ns, 52.614 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076682 | 0.076682 | 0.076682 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2604 | 0.2604 | 0.2604 | 0.0 | 1.37 Other | | 0.09982 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365174 ave 365174 max 365174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365174 Ave neighs/atom = 91.2935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404686008654, Press = 0.193777628294824 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -11111.234 -11111.234 -11253.44 -11253.44 275.10715 275.10715 69518.103 69518.103 109.61849 109.61849 124000 -11117.237 -11117.237 -11255.937 -11255.937 268.32491 268.32491 69541.446 69541.446 -520.85629 -520.85629 Loop time of 18.9417 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.794 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097055 | 0.097055 | 0.097055 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52012 | 0.52012 | 0.52012 | 0.0 | 2.75 Other | | 0.0401 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365074 ave 365074 max 365074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365074 Ave neighs/atom = 91.2685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405686001966, Press = 0.0436441451461237 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -11117.237 -11117.237 -11255.937 -11255.937 268.32491 268.32491 69541.446 69541.446 -520.85629 -520.85629 125000 -11111.516 -11111.516 -11253.216 -11253.216 274.12739 274.12739 69622.289 69622.289 -1326.82 -1326.82 Loop time of 18.7791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.251 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087041 | 0.087041 | 0.087041 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36881 | 0.36881 | 0.36881 | 0.0 | 1.96 Other | | 0.01989 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364152 ave 364152 max 364152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364152 Ave neighs/atom = 91.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396772442715, Press = 0.257002846992063 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -11111.516 -11111.516 -11253.216 -11253.216 274.12739 274.12739 69622.289 69622.289 -1326.82 -1326.82 126000 -11120.214 -11120.214 -11256.739 -11256.739 264.11605 264.11605 69406.055 69406.055 1344.1646 1344.1646 Loop time of 18.717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.427 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.229 | 18.229 | 18.229 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076769 | 0.076769 | 0.076769 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3918 | 0.3918 | 0.3918 | 0.0 | 2.09 Other | | 0.0198 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363486 ave 363486 max 363486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363486 Ave neighs/atom = 90.8715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385227576303, Press = 0.29317378234147 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -11120.214 -11120.214 -11256.739 -11256.739 264.11605 264.11605 69406.055 69406.055 1344.1646 1344.1646 127000 -11111.419 -11111.419 -11251.893 -11251.893 271.75534 271.75534 69515.203 69515.203 293.00619 293.00619 Loop time of 17.8984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.871 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.449 | 17.449 | 17.449 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077535 | 0.077535 | 0.077535 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35174 | 0.35174 | 0.35174 | 0.0 | 1.97 Other | | 0.02002 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365626 ave 365626 max 365626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365626 Ave neighs/atom = 91.4065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.364235248322, Press = 0.200598686997862 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -11111.419 -11111.419 -11251.893 -11251.893 271.75534 271.75534 69515.203 69515.203 293.00619 293.00619 128000 -11115.751 -11115.751 -11254.845 -11254.845 269.08608 269.08608 69491.873 69491.873 307.55162 307.55162 Loop time of 19.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.403 ns/day, 5.451 hours/ns, 50.955 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077067 | 0.077067 | 0.077067 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3407 | 0.3407 | 0.3407 | 0.0 | 1.74 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365198 ave 365198 max 365198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365198 Ave neighs/atom = 91.2995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356890618716, Press = 0.0749613324267741 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -11115.751 -11115.751 -11254.845 -11254.845 269.08608 269.08608 69491.873 69491.873 307.55162 307.55162 129000 -11110.667 -11110.667 -11253.325 -11253.325 275.98236 275.98236 69477.387 69477.387 688.033 688.033 Loop time of 18.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.063 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.316 | 18.316 | 18.316 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07721 | 0.07721 | 0.07721 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39184 | 0.39184 | 0.39184 | 0.0 | 2.08 Other | | 0.06051 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364788 ave 364788 max 364788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364788 Ave neighs/atom = 91.197 Neighbor list builds = 0 Dangerous builds = 0 69523.4645707866 LAMMPS calculation completed