LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -17800 0 -17648.467 3711.0129 43614.209 1000 11953.529 -4808.2846 0 1370.6299 -7787.5817 408489.38 Loop time of 4.57608 on 1 procs for 1000 steps with 4000 atoms Performance: 18.881 ns/day, 1.271 hours/ns, 218.528 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4304 | 3.4304 | 3.4304 | 0.0 | 74.96 Neigh | 0.96035 | 0.96035 | 0.96035 | 0.0 | 20.99 Comm | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.50 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 3.38 Other | | 0.007771 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27602 ave 27602 max 27602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27602 Ave neighs/atom = 6.9005 Neighbor list builds = 99 Dangerous builds = 98 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 11953.529 -4808.2846 0 1370.6299 -7787.5817 408489.38 2000 11867.227 -5222.6072 0 911.69659 31393.854 535194.43 Loop time of 2.57919 on 1 procs for 1000 steps with 4000 atoms Performance: 33.499 ns/day, 0.716 hours/ns, 387.719 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8 | 1.8 | 1.8 | 0.0 | 69.79 Neigh | 0.51281 | 0.51281 | 0.51281 | 0.0 | 19.88 Comm | 0.049557 | 0.049557 | 0.049557 | 0.0 | 1.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20999 | 0.20999 | 0.20999 | 0.0 | 8.14 Other | | 0.006826 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2386 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21151 ave 21151 max 21151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21151 Ave neighs/atom = 5.28775 Neighbor list builds = 100 Dangerous builds = 100 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) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 11867.227 -5222.6072 0 911.69659 31393.854 535194.43 3000 6433.6306 -5268.5444 0 -1942.9279 2275.3836 701295.12 Loop time of 2.90209 on 1 procs for 1000 steps with 4000 atoms Performance: 29.772 ns/day, 0.806 hours/ns, 344.579 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | mi time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3674 | 1.3674 | 1.3674 | 0.0 | 71.66 Neigh | 0.32432 | 0.32432 | 0.32432 | 0.0 | 17.00 Comm | 0.029148 | 0.029148 | 0.029148 | 0.0 | 1.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1806 | 0.1806 | 0.1806 | 0.0 | 9.46 Other | | 0.006684 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18061 ave 18061 max 18061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18061 Ave neighs/atom = 4.51525 Neighbor list builds = 100 Dangerous builds = 100 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 2353.4675 -5446.5198 0 -4229.9859 -1875.1461 641366.67 4000 2771.542 -5605.9259 0 -4173.2844 686.18214 763872.33 Loop time of 2.57819 on 1 procs for 1000 steps with 4000 atoms Performance: 33.512 ns/day, 0.716 hours/ns, 387.869 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8761 | 1.8761 | 1.8761 | 0.0 | 72.77 Neigh | 0.4799 | 0.4799 | 0.4799 | 0.0 | 18.61 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19694 | 0.19694 | 0.19694 | 0.0 | 7.64 Other | | 0.009256 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2118 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 3.872 Neighbor list builds = 99 Dangerous builds = 97 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) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 2771.542 -5605.9259 0 -4173.2844 686.18214 763872.33 5000 759.86116 -5755.6313 0 -5362.8505 -2068.7609 888908.92 Loop time of 1.80274 on 1 procs for 1000 steps with 4000 atoms Performance: 47.927 ns/day, 0.501 hours/ns, 554.712 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2828 | 1.2828 | 1.2828 | 0.0 | 71.16 Neigh | 0.30827 | 0.30827 | 0.30827 | 0.0 | 17.10 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.83 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16492 | 0.16492 | 0.16492 | 0.0 | 9.15 Other | | 0.03176 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1988 ave 1988 max 1988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13800 Ave neighs/atom = 3.45 Neighbor list builds = 99 Dangerous builds = 97 flag: Temp = 4727.76263352899, Press = 2675.14588635692 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.678 | 4.678 | 4.678 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 759.86116 -5755.6313 0 -5362.8505 -2068.7609 888908.92 6000 984.04472 -5747.3144 0 -5238.6506 -545.43185 1049336 Loop time of 1.39804 on 1 procs for 1000 steps with 4000 atoms Performance: 61.801 ns/day, 0.388 hours/ns, 715.289 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91746 | 0.91746 | 0.91746 | 0.0 | 65.63 Neigh | 0.23435 | 0.23435 | 0.23435 | 0.0 | 16.76 Comm | 0.025888 | 0.025888 | 0.025888 | 0.0 | 1.85 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21357 | 0.21357 | 0.21357 | 0.0 | 15.28 Other | | 0.006736 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1880 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12181 ave 12181 max 12181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12181 Ave neighs/atom = 3.04525 Neighbor list builds = 98 Dangerous builds = 93 flag: Temp = 3612.47071946847, Press = 1355.10140770007 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 984.04472 -5747.3144 0 -5238.6506 -545.43185 1049336 7000 445.10755 -5738.0384 0 -5507.9573 -572.795 1298785.7 Loop time of 2.05287 on 1 procs for 1000 steps with 4000 atoms Performance: 42.087 ns/day, 0.570 hours/ns, 487.122 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 65.58 Neigh | 0.33482 | 0.33482 | 0.33482 | 0.0 | 16.31 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 0.61 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.34132 | 0.34132 | 0.34132 | 0.0 | 16.63 Other | | 0.01792 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1729 ave 1729 max 1729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10532 ave 10532 max 10532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10532 Ave neighs/atom = 2.633 Neighbor list builds = 99 Dangerous builds = 97 flag: Temp = 3280.19751377871, Press = 1301.18981498842 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.721 | 4.721 | 4.721 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 445.10755 -5738.0384 0 -5507.9573 -572.795 1298785.7 8000 803.89918 -5640.7711 0 -5225.2265 2.9602721 1540417.7 Loop time of 1.50796 on 1 procs for 1000 steps with 4000 atoms Performance: 57.296 ns/day, 0.419 hours/ns, 663.148 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.928 | 0.928 | 0.928 | 0.0 | 61.54 Neigh | 0.26253 | 0.26253 | 0.26253 | 0.0 | 17.41 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 2.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27292 | 0.27292 | 0.27292 | 0.0 | 18.10 Other | | 0.006109 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1648 ave 1648 max 1648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 2.35675 Neighbor list builds = 97 Dangerous builds = 90 flag: Temp = 3019.06480648254, Press = 1070.29273368424 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 803.89918 -5640.7711 0 -5225.2265 2.9602721 1540417.7 9000 10.067132 -5724.5743 0 -5719.3705 -275.27749 1795405.6 Loop time of 1.43302 on 1 procs for 1000 steps with 4000 atoms Performance: 60.292 ns/day, 0.398 hours/ns, 697.826 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8931 | 0.8931 | 0.8931 | 0.0 | 62.32 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 16.64 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 0.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27633 | 0.27633 | 0.27633 | 0.0 | 19.28 Other | | 0.01336 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1560 ave 1560 max 1560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8606 ave 8606 max 8606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8606 Ave neighs/atom = 2.1515 Neighbor list builds = 92 Dangerous builds = 75 flag: Temp = 2742.39667639831, Press = 893.13868538428 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.791 | 4.791 | 4.791 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 10.067132 -5724.5743 0 -5719.3705 -275.27749 1795405.6 10000 670.47291 -5718.4504 0 -5371.8753 -50.677191 2082151.4 Loop time of 1.67018 on 1 procs for 1000 steps with 4000 atoms Performance: 51.731 ns/day, 0.464 hours/ns, 598.738 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 62.07 Neigh | 0.16081 | 0.16081 | 0.16081 | 0.0 | 9.63 Comm | 0.024468 | 0.024468 | 0.024468 | 0.0 | 1.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.44104 | 0.44104 | 0.44104 | 0.0 | 26.41 Other | | 0.007188 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7962 ave 7962 max 7962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7962 Ave neighs/atom = 1.9905 Neighbor list builds = 88 Dangerous builds = 74 flag: Temp = 2584.63022398848, Press = 772.73938244143 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.831 | 4.831 | 4.831 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 670.47291 -5718.4504 0 -5371.8753 -50.677191 2082151.4 11000 145.88161 -5728.283 0 -5652.8752 -79.505956 2353703.5 Loop time of 1.33456 on 1 procs for 1000 steps with 4000 atoms Performance: 64.741 ns/day, 0.371 hours/ns, 749.313 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79409 | 0.79409 | 0.79409 | 0.0 | 59.50 Neigh | 0.1569 | 0.1569 | 0.1569 | 0.0 | 11.76 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 0.88 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.34081 | 0.34081 | 0.34081 | 0.0 | 25.54 Other | | 0.03101 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7598 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7598 Ave neighs/atom = 1.8995 Neighbor list builds = 85 Dangerous builds = 64 flag: Temp = 2406.09901181262, Press = 688.301708555345 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.853 | 4.853 | 4.853 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 145.88161 -5728.283 0 -5652.8752 -79.505956 2353703.5 12000 17.90521 -5720.1144 0 -5710.859 -72.598524 2684784.9 Loop time of 1.22883 on 1 procs for 1000 steps with 4000 atoms Performance: 70.311 ns/day, 0.341 hours/ns, 813.784 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71038 | 0.71038 | 0.71038 | 0.0 | 57.81 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 9.69 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 1.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.37832 | 0.37832 | 0.37832 | 0.0 | 30.79 Other | | 0.007955 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1367 ave 1367 max 1367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7275 Ave neighs/atom = 1.81875 Neighbor list builds = 78 Dangerous builds = 57 flag: Temp = 2222.23310501072, Press = 619.561631487318 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.9 | 4.9 | 4.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 17.90521 -5720.1144 0 -5710.859 -72.598524 2684784.9 13000 310.02583 -5741.8568 0 -5581.601 -14.844642 3009948 Loop time of 1.75573 on 1 procs for 1000 steps with 4000 atoms Performance: 49.210 ns/day, 0.488 hours/ns, 569.565 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93787 | 0.93787 | 0.93787 | 0.0 | 53.42 Neigh | 0.19021 | 0.19021 | 0.19021 | 0.0 | 10.83 Comm | 0.033746 | 0.033746 | 0.033746 | 0.0 | 1.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.58537 | 0.58537 | 0.58537 | 0.0 | 33.34 Other | | 0.008509 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7018 Ave neighs/atom = 1.7545 Neighbor list builds = 62 Dangerous builds = 42 flag: Temp = 2043.73651384501, Press = 559.584989796013 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 310.02583 -5741.8568 0 -5581.601 -14.844642 3009948 14000 2452.8775 -5703.7938 0 -4435.8737 363.89441 3331033.2 Loop time of 1.51201 on 1 procs for 1000 steps with 4000 atoms Performance: 57.142 ns/day, 0.420 hours/ns, 661.370 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80527 | 0.80527 | 0.80527 | 0.0 | 53.26 Neigh | 0.1244 | 0.1244 | 0.1244 | 0.0 | 8.23 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 1.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.55361 | 0.55361 | 0.55361 | 0.0 | 36.61 Other | | 0.008033 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6880 Ave neighs/atom = 1.72 Neighbor list builds = 63 Dangerous builds = 40 flag: Temp = 1900.45194659229, Press = 507.221955231924 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.977 | 4.977 | 4.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 2452.8775 -5703.7938 0 -4435.8737 363.89441 3331033.2 15000 0.54724727 -5720.9588 0 -5720.6759 -31.012909 3656470.1 Loop time of 1.53173 on 1 procs for 1000 steps with 4000 atoms Performance: 56.407 ns/day, 0.425 hours/ns, 652.855 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81334 | 0.81334 | 0.81334 | 0.0 | 53.10 Neigh | 0.097106 | 0.097106 | 0.097106 | 0.0 | 6.34 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 1.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.58645 | 0.58645 | 0.58645 | 0.0 | 38.29 Other | | 0.01174 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1210 ave 1210 max 1210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6735 ave 6735 max 6735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6735 Ave neighs/atom = 1.68375 Neighbor list builds = 47 Dangerous builds = 29 flag: Temp = 1766.17920157806, Press = 465.201864124898 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 0.54724727 -5720.9588 0 -5720.6759 -31.012909 3656470.1 16000 43.823198 -5707.1808 0 -5684.528 -30.183566 3894805 Loop time of 1.91163 on 1 procs for 1000 steps with 4000 atoms Performance: 45.197 ns/day, 0.531 hours/ns, 523.113 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0015 | 1.0015 | 1.0015 | 0.0 | 52.39 Neigh | 0.082551 | 0.082551 | 0.082551 | 0.0 | 4.32 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 0.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.8027 | 0.8027 | 0.8027 | 0.0 | 41.99 Other | | 0.008735 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1186 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6638 ave 6638 max 6638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6638 Ave neighs/atom = 1.6595 Neighbor list builds = 51 Dangerous builds = 27 flag: Temp = 1641.74726925773, Press = 429.787943377385 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 43.823198 -5707.1808 0 -5684.528 -30.183566 3894805 17000 0.40172161 -5702.0795 0 -5701.8718 -1.4951915 4115776.5 Loop time of 1.12935 on 1 procs for 1000 steps with 4000 atoms Performance: 76.504 ns/day, 0.314 hours/ns, 885.468 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63213 | 0.63213 | 0.63213 | 0.0 | 55.97 Neigh | 0.034157 | 0.034157 | 0.034157 | 0.0 | 3.02 Comm | 0.0067768 | 0.0067768 | 0.0067768 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.44633 | 0.44633 | 0.44633 | 0.0 | 39.52 Other | | 0.009933 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1166 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6564 ave 6564 max 6564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6564 Ave neighs/atom = 1.641 Neighbor list builds = 25 Dangerous builds = 15 flag: Temp = 1538.55409887161, Press = 398.068017184781 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 0.40172161 -5702.0795 0 -5701.8718 -1.4951915 4115776.5 18000 0.42360289 -5692.605 0 -5692.386 -0.75978643 4338562.4 Loop time of 1.02986 on 1 procs for 1000 steps with 4000 atoms Performance: 83.895 ns/day, 0.286 hours/ns, 971.005 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55432 | 0.55432 | 0.55432 | 0.0 | 53.82 Neigh | 0.016895 | 0.016895 | 0.016895 | 0.0 | 1.64 Comm | 0.0062733 | 0.0062733 | 0.0062733 | 0.0 | 0.61 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.44161 | 0.44161 | 0.44161 | 0.0 | 42.88 Other | | 0.01074 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6513 ave 6513 max 6513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6513 Ave neighs/atom = 1.62825 Neighbor list builds = 15 Dangerous builds = 9 flag: Temp = 1441.90812672634, Press = 371.009071302905 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 0.42360289 -5692.605 0 -5692.386 -0.75978643 4338562.4 19000 0.15956375 -5677.4509 0 -5677.3684 -3.1933161 4618462 Loop time of 1.64033 on 1 procs for 1000 steps with 4000 atoms Performance: 52.672 ns/day, 0.456 hours/ns, 609.635 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78818 | 0.78818 | 0.78818 | 0.0 | 48.05 Neigh | 0.099113 | 0.099113 | 0.099113 | 0.0 | 6.04 Comm | 0.0073705 | 0.0073705 | 0.0073705 | 0.0 | 0.45 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.73587 | 0.73587 | 0.73587 | 0.0 | 44.86 Other | | 0.009765 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1114 ave 1114 max 1114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6453 ave 6453 max 6453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6453 Ave neighs/atom = 1.61325 Neighbor list builds = 34 Dangerous builds = 19 flag: Temp = 1368.39112611818, Press = 348.48862331542 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 0.15956375 -5677.4509 0 -5677.3684 -3.1933161 4618462 20000 0.47716244 -5674.3121 0 -5674.0654 0.12332735 4796309.6 Loop time of 1.19559 on 1 procs for 1000 steps with 4000 atoms Performance: 72.265 ns/day, 0.332 hours/ns, 836.405 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59857 | 0.59857 | 0.59857 | 0.0 | 50.07 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 2.45 Comm | 0.0067797 | 0.0067797 | 0.0067797 | 0.0 | 0.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.55023 | 0.55023 | 0.55023 | 0.0 | 46.02 Other | | 0.01073 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1091 ave 1091 max 1091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6434 ave 6434 max 6434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6434 Ave neighs/atom = 1.6085 Neighbor list builds = 22 Dangerous builds = 13 flag: Temp = 1289.29338172257, Press = 326.706155626934 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 0.47716244 -5674.3121 0 -5674.0654 0.12332735 4796309.6 21000 0.059114944 -5668.3354 0 -5668.3049 -0.0017160678 4957398.2 Loop time of 1.39192 on 1 procs for 1000 steps with 4000 atoms Performance: 62.072 ns/day, 0.387 hours/ns, 718.432 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73486 | 0.73486 | 0.73486 | 0.0 | 52.79 Neigh | 0.0097542 | 0.0097542 | 0.0097542 | 0.0 | 0.70 Comm | 0.006005 | 0.006005 | 0.006005 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.61744 | 0.61744 | 0.61744 | 0.0 | 44.36 Other | | 0.02384 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1081 ave 1081 max 1081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6410 ave 6410 max 6410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6410 Ave neighs/atom = 1.6025 Neighbor list builds = 7 Dangerous builds = 4 flag: Temp = 1227.08252466908, Press = 308.169680427711 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 0.059114944 -5668.3354 0 -5668.3049 -0.0017160678 4957398.2 22000 0.34793813 -5625.0062 0 -5624.8264 1.804783 5338831.5 Loop time of 1.18925 on 1 procs for 1000 steps with 4000 atoms Performance: 72.651 ns/day, 0.330 hours/ns, 840.868 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62122 | 0.62122 | 0.62122 | 0.0 | 52.24 Neigh | 0.030541 | 0.030541 | 0.030541 | 0.0 | 2.57 Comm | 0.0064497 | 0.0064497 | 0.0064497 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.52086 | 0.52086 | 0.52086 | 0.0 | 43.80 Other | | 0.01016 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6324 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6324 Ave neighs/atom = 1.581 Neighbor list builds = 25 Dangerous builds = 17 flag: Temp = 1188.08419359874, Press = 293.029878545437 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.235 | 5.235 | 5.235 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 0.34793813 -5625.0062 0 -5624.8264 1.804783 5338831.5 23000 2097.3347 -5605.5582 0 -4521.4222 198.29119 5461968.4 Loop time of 1.45114 on 1 procs for 1000 steps with 4000 atoms Performance: 59.539 ns/day, 0.403 hours/ns, 689.114 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74552 | 0.74552 | 0.74552 | 0.0 | 51.38 Neigh | 0.0373 | 0.0373 | 0.0373 | 0.0 | 2.57 Comm | 0.007962 | 0.007962 | 0.007962 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.65067 | 0.65067 | 0.65067 | 0.0 | 44.84 Other | | 0.009666 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6289 Ave neighs/atom = 1.57225 Neighbor list builds = 32 Dangerous builds = 16 flag: Temp = 1131.50604285227, Press = 277.91608802882 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.235 | 5.235 | 5.235 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 2097.3347 -5605.5582 0 -4521.4222 198.29119 5461968.4 24000 0.64649754 -5597.3018 0 -5596.9676 0.6603413 5815150.7 Loop time of 2.14179 on 1 procs for 1000 steps with 4000 atoms Performance: 40.340 ns/day, 0.595 hours/ns, 466.899 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 50.49 Neigh | 0.098873 | 0.098873 | 0.098873 | 0.0 | 4.62 Comm | 0.0070698 | 0.0070698 | 0.0070698 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.94648 | 0.94648 | 0.94648 | 0.0 | 44.19 Other | | 0.008041 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1021 ave 1021 max 1021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6258 ave 6258 max 6258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6258 Ave neighs/atom = 1.5645 Neighbor list builds = 56 Dangerous builds = 31 flag: Temp = 1087.96827123471, Press = 264.451282004223 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.272 | 5.272 | 5.272 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 0.64649754 -5597.3018 0 -5596.9676 0.6603413 5815150.7 25000 0.27946393 -5565.8744 0 -5565.73 -0.1937486 6109362.7 Loop time of 1.14491 on 1 procs for 1000 steps with 4000 atoms Performance: 75.465 ns/day, 0.318 hours/ns, 873.433 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59225 | 0.59225 | 0.59225 | 0.0 | 51.73 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 1.65 Comm | 0.0052459 | 0.0052459 | 0.0052459 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.51883 | 0.51883 | 0.51883 | 0.0 | 45.32 Other | | 0.009682 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6205 ave 6205 max 6205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6205 Ave neighs/atom = 1.55125 Neighbor list builds = 17 Dangerous builds = 11 flag: Temp = 1048.03506300649, Press = 252.072647828553 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.312 | 5.312 | 5.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 0.27946393 -5565.8744 0 -5565.73 -0.1937486 6109362.7 26000 2.9125075 -5551.516 0 -5550.0105 0.30835268 6342000.6 Loop time of 1.00877 on 1 procs for 1000 steps with 4000 atoms Performance: 85.649 ns/day, 0.280 hours/ns, 991.309 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50607 | 0.50607 | 0.50607 | 0.0 | 50.17 Neigh | 0.025593 | 0.025593 | 0.025593 | 0.0 | 2.54 Comm | 0.0055113 | 0.0055113 | 0.0055113 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.46199 | 0.46199 | 0.46199 | 0.0 | 45.80 Other | | 0.009588 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6173 ave 6173 max 6173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6173 Ave neighs/atom = 1.54325 Neighbor list builds = 21 Dangerous builds = 12 flag: Temp = 1007.15982084023, Press = 240.849733758003 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 2.9125075 -5551.516 0 -5550.0105 0.30835268 6342000.6 27000 9.2669362 -5542.4622 0 -5537.672 1.0796308 6716217.8 Loop time of 1.50634 on 1 procs for 1000 steps with 4000 atoms Performance: 57.358 ns/day, 0.418 hours/ns, 663.862 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6974 | 0.6974 | 0.6974 | 0.0 | 46.30 Neigh | 0.045407 | 0.045407 | 0.045407 | 0.0 | 3.01 Comm | 0.0064416 | 0.0064416 | 0.0064416 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.72795 | 0.72795 | 0.72795 | 0.0 | 48.33 Other | | 0.02911 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6146 Ave neighs/atom = 1.5365 Neighbor list builds = 35 Dangerous builds = 24 flag: Temp = 973.93009762685, Press = 230.938023952147 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 9.2669362 -5542.4622 0 -5537.672 1.0796308 6716217.8 28000 201.49813 -5536.7352 0 -5432.5786 15.042466 7051314.2 Loop time of 1.4018 on 1 procs for 1000 steps with 4000 atoms Performance: 61.635 ns/day, 0.389 hours/ns, 713.367 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65978 | 0.65978 | 0.65978 | 0.0 | 47.07 Neigh | 0.067109 | 0.067109 | 0.067109 | 0.0 | 4.79 Comm | 0.0083871 | 0.0083871 | 0.0083871 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.65628 | 0.65628 | 0.65628 | 0.0 | 46.82 Other | | 0.01022 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6125 Ave neighs/atom = 1.53125 Neighbor list builds = 46 Dangerous builds = 29 flag: Temp = 942.000251954155, Press = 221.69119699505 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 201.49813 -5536.7352 0 -5432.5786 15.042466 7051314.2 29000 0.08392093 -5526.915 0 -5526.8716 0.17218634 7417770.1 Loop time of 1.62281 on 1 procs for 1000 steps with 4000 atoms Performance: 53.241 ns/day, 0.451 hours/ns, 616.214 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83024 | 0.83024 | 0.83024 | 0.0 | 51.16 Neigh | 0.061903 | 0.061903 | 0.061903 | 0.0 | 3.81 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 1.46 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.69686 | 0.69686 | 0.69686 | 0.0 | 42.94 Other | | 0.01004 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 946 ave 946 max 946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6103 Ave neighs/atom = 1.52575 Neighbor list builds = 44 Dangerous builds = 26 flag: Temp = 916.054471885316, Press = 213.407238462976 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 0.08392093 -5526.915 0 -5526.8716 0.17218634 7417770.1 30000 0.00080001643 -5511.4813 0 -5511.4809 -0.0031390687 7804460.9 Loop time of 1.37793 on 1 procs for 1000 steps with 4000 atoms Performance: 62.703 ns/day, 0.383 hours/ns, 725.727 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71537 | 0.71537 | 0.71537 | 0.0 | 51.92 Neigh | 0.016517 | 0.016517 | 0.016517 | 0.0 | 1.20 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 1.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.59614 | 0.59614 | 0.59614 | 0.0 | 43.26 Other | | 0.0303 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6081 Ave neighs/atom = 1.52025 Neighbor list builds = 14 Dangerous builds = 10 flag: Temp = 890.229410721173, Press = 205.975203523538 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.00080001643 -5511.4813 0 -5511.4809 -0.0031390687 7804460.9 31000 7.0971057 -5501.2871 0 -5497.6185 -0.5954562 8085749.4 Loop e of 1.94519 on 1 procs for 1000 steps with 4000 atoms Performance: 44.417 ns/day, 0.540 hours/ns, 514.088 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82358 | 0.82358 | 0.82358 | 0.0 | 42.34 Neigh | 0.24348 | 0.24348 | 0.24348 | 0.0 | 12.52 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 1.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.82821 | 0.82821 | 0.82821 | 0.0 | 42.58 Other | | 0.0257 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 839 ave 839 max 839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5788 Ave neighs/atom = 1.447 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 778.265703430101, Press = 111.211497616618 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 161.36766 -5338.9499 0 -5255.5371 9.8939004 9269223.9 32000 8.4755442e-07 -5335.9544 0 -5335.9544 -0.0015613975 9746114.8 Loop time of 2.12891 on 1 procs for 1000 steps with 4000 atoms Performance: 40.584 ns/day, 0.591 hours/ns, 469.723 timesteps/s 48.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 51.80 Neigh | 0.081841 | 0.081841 | 0.081841 | 0.0 | 3.84 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 0.61 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.92212 | 0.92212 | 0.92212 | 0.0 | 43.31 Other | | 0.009043 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 827 ave 827 max 827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5779 ave 5779 max 5779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5779 Ave neighs/atom = 1.44475 Neighbor list builds = 34 Dangerous builds = 33 flag: Temp = 760.656169130624, Press = 107.702280739061 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 8.4755442e-07 -5335.9544 0 -5335.9544 -0.0015613975 9746114.8 33000 0.45749485 -5281.1466 0 -5280.9101 -0.013802707 10183367 Loop time of 2.03646 on 1 procs for 1000 steps with 4000 atoms Performance: 42.427 ns/day, 0.566 hours/ns, 491.048 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 50.52 Neigh | 0.040907 | 0.040907 | 0.040907 | 0.0 | 2.01 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 0.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.94131 | 0.94131 | 0.94131 | 0.0 | 46.22 Other | | 0.01176 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5694 Ave neighs/atom = 1.4235 Neighbor list builds = 15 Dangerous builds = 9 flag: Temp = 744.330759217968, Press = 104.422463708622 Setting up Verlet run ... Unit style : metal Current step : 33000 Time st : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 0.84314169 -5449.427 0 -5448.9912 -0.16332081 8913197.4 34000 5.1064992 -5414.4427 0 -5411.8031 -1.5644127 9366793.2 Loop time of 2.13441 on 1 procs for 1000 steps with 4000 atoms Performance: 40.480 ns/day, 0.593 hours/ns, 468.514 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 53.68 Neigh | 0.048115 | 0.048115 | 0.048115 | 0.0 | 2.25 Comm | 0.005842 | 0.005842 | 0.005842 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.89841 | 0.89841 | 0.89841 | 0.0 | 42.09 Other | | 0.03629 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 876 ave 876 max 876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5911 ave 5911 max 5911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5911 Ave neighs/atom = 1.47775 Neighbor list builds = 28 Dangerous builds = 20 flag: Temp = 815.467637240962, Press = 180.431889271305 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 5.1064992 -5414.4427 0 -5411.8031 -1.5644127 9366793.2 35000 27.298496 -5414.0185 0 -5399.9076 2.7726169 9711188.1 Loop time of 1.42287 on 1 procs for 1000 steps with 4000 atoms Performance: 60.722 ns/day, 0.395 hours/ns, 702.803 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72225 | 0.72225 | 0.72225 | 0.0 | 50.76 Neigh | 0.033733 | 0.033733 | 0.033733 | 0.0 | 2.37 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 1.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.62091 | 0.62091 | 0.62091 | 0.0 | 43.64 Other | | 0.0252 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5902 Ave neighs/atom = 1.4755 Neighbor list builds = 29 Dangerous builds = 16 flag: Temp = 793.776106386396, Press = 174.738950390628 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 27.298496 -5414.0185 0 -5399.9076 2.7726169 9711188.1 36000 9.478522 -5411.0697 0 -5406.1701 0.62841166 10539882 Loop time of 1.71545 on 1 procs for 1000 steps with 4000 atoms Performance: 50.366 ns/day, 0.477 hours/ns, 582.937 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83874 | 0.83874 | 0.83874 | 0.0 | 48.89 Neigh | 0.10691 | 0.10691 | 0.10691 | 0.0 | 6.23 Comm | 0.0063739 | 0.0063739 | 0.0063739 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.75528 | 0.75528 | 0.75528 | 0.0 | 44.03 Other | | 0.008126 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5900 ave 5900 max 5900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5900 Ave neighs/atom = 1.475 Neighbor list builds = 54 Dangerous builds = 32 flag: Temp = 780.355779551623, Press = 169.755797443449 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 9.478522 -5411.0697 0 -5406.1701 0.62841166 10539882 37000 0.015129047 -5394.9708 0 -5394.963 0.0069851214 10981254 Loop time of 1.83449 on 1 procs for 1000 steps with 4000 atoms Performance: 47.098 ns/day, 0.510 hours/ns, 545.112 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8243 | 0.8243 | 0.8243 | 0.0 | 44.93 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 5.64 Comm | 0.0054719 | 0.0054719 | 0.0054719 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.88934 | 0.88934 | 0.88934 | 0.0 | 48.48 Other | | 0.01199 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5876 Ave neighs/atom = 1.469 Neighbor list builds = 33 Dangerous builds = 17 flag: Temp = 764.163838105058, Press = 164.84490762288 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 0.015129047 -5394.9708 0 -5394.963 0.0069851214 10981254 38000 0.32685326 -5394.9661 0 -5394.7972 0.00068795382 11393877 Loop time of 1.21524 on 1 procs for 1000 steps with 4000 atoms Performance: 71.097 ns/day, 0.338 hours/ns, 822.882 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53081 | 0.53081 | 0.53081 | 0.0 | 43.68 Neigh | 0.060066 | 0.060066 | 0.060066 | 0.0 | 4.94 Comm | 0.0047762 | 0.0047762 | 0.0047762 | 0.0 | 0.39 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.61024 | 0.61024 | 0.61024 | 0.0 | 50.22 Other | | 0.009335 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5868 Ave neighs/atom = 1.467 Neighbor list builds = 24 Dangerous builds = 16 flag: Temp = 746.369295457207, Press = 160.117708062998 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.012 | 6.012 | 6.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 0.32685326 -5394.9661 0 -5394.7972 0.00068795382 11393877 39000 63.618249 -5393.0045 0 -5360.1195 4.6806429 12228474 Loop time of 1.23184 on 1 procs for 1000 steps with 4000 atoms Performance: 70.139 ns/day, 0.342 hours/ns, 811.795 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61926 | 0.61926 | 0.61926 | 0.0 | 50.27 Neigh | 0.057029 | 0.057029 | 0.057029 | 0.0 | 4.63 Comm | 0.0057504 | 0.0057504 | 0.0057504 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.54177 | 0.54177 | 0.54177 | 0.0 | 43.98 Other | | 0.008003 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5866 Ave neighs/atom = 1.4665 Neighbor list builds = 47 Dangerous builds = 33 flag: Temp = 734.231985537214, Press = 155.863158885811 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.012 | 6.012 | 6.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 63.618249 -5393.0045 0 -5360.1195 4.6806429 12228474 40000 9.7627501 -5375.4906 0 -5370.4442 -1.1786611 12911617 Loop time of 1.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 55.011 ns/day, 0.436 hours/ns, 636.701 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7593 | 0.7593 | 0.7593 | 0.0 | 48.34 Neigh | 0.064656 | 0.064656 | 0.064656 | 0.0 | 4.12 Comm | 0.0062342 | 0.0062342 | 0.0062342 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.73179 | 0.73179 | 0.73179 | 0.0 | 46.59 Other | | 0.008602 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5836 Ave neighs/atom = 1.459 Neighbor list builds = 49 Dangerous builds = 26 flag: Temp = 720.274595579723, Press = 151.708104725392 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.074 | 6.074 | 6.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 9.7627501 -5375.4906 0 -5370.4442 -1.1786611 12911617 41000 52.411701 -5374.3818 0 -5347.2896 3.5718379 13392294 Loop time of 1.46349 on 1 procs for 1000 steps with 4000 atoms Performance: 59.037 ns/day, 0.407 hours/ns, 683.300 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67259 | 0.67259 | 0.67259 | 0.0 | 45.96 Neigh | 0.083531 | 0.083531 | 0.083531 | 0.0 | 5.71 Comm | 0.0052936 | 0.0052936 | 0.0052936 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.69259 | 0.69259 | 0.69259 | 0.0 | 47.32 Other | | 0.009462 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5834 Ave neighs/atom = 1.4585 Neighbor list builds = 34 Dangerous builds = 17 flag: Temp = 704.769811318787, Press = 147.684452827996 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 52.411701 -5374.3818 0 -5347.2896 3.5718379 13392294 42000 31.388306 -5349.8156 0 -5333.5906 6.144877 14427877 Loop time of 2.02147 on 1 procs for 1000 steps with 4000 atoms Performance: 42.741 ns/day, 0.562 hours/ns, 494.690 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89724 | 0.89724 | 0.89724 | 0.0 | 44.39 Neigh | 0.10837 | 0.10837 | 0.10837 | 0.0 | 5.36 Comm | 0.0049131 | 0.0049131 | 0.0049131 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.97686 | 0.97686 | 0.97686 | 0.0 | 48.32 Other | | 0.03407 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5799 Ave neighs/atom = 1.44975 Neighbor list builds = 32 Dangerous builds = 24 flag: Temp = 696.368230352589, Press = 144.191636651316 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.27 | 6.27 | 6.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 31.388306 -5349.8156 0 -5333.5906 6.144877 14427877 43000 1.0017164 -5349.513 0 -5348.9952 -0.047755822 14999392 Loop time of 1.86279 on 1 procs for 1000 steps with 4000 atoms Performance: 46.382 ns/day, 0.517 hours/ns, 536.830 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86118 | 0.86118 | 0.86118 | 0.0 | 46.23 Neigh | 0.06328 | 0.06328 | 0.06328 | 0.0 | 3.40 Comm | 0.0047305 | 0.0047305 | 0.0047305 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.91259 | 0.91259 | 0.91259 | 0.0 | 48.99 Other | | 0.02098 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5799 Ave neighs/atom = 1.44975 Neighbor list builds = 24 Dangerous builds = 14 flag: Temp = 683.026625484493, Press = 140.582541508033 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.338 | 6.338 | 6.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 1.0017164 -5349.513 0 -5348.9952 -0.047755822 14999392 44000 0.070848976 -5303.8951 0 -5303.8585 0.19718191 15822831 Loop time of 1.95851 on 1 procs for 1000 steps with 4000 atoms Performance: 44.115 ns/day, 0.544 hours/ns, 510.593 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 51.31 Neigh | 0.041167 | 0.041167 | 0.041167 | 0.0 | 2.10 Comm | 0.0047731 | 0.0047731 | 0.0047731 | 0.0 | 0.24 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.89765 | 0.89765 | 0.89765 | 0.0 | 45.83 Other | | 0.009947 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 745 ave 745 max 745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5725 Ave neighs/atom = 1.43125 Neighbor list builds = 20 Dangerous builds = 12 flag: Temp = 676.887528197919, Press = 137.455177104533 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 0.070848976 -5303.8951 0 -5303.8585 0.19718191 15822831 45000 4.1769339 -5303.892 0 -5301.7328 0.11450141 16347598 Loop time of 2.27208 on 1 procs for 1000 steps with 4000 atoms Performance: 38.027 ns/day, 0.631 hours/ns, 440.126 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 46.17 Neigh | 0.063849 | 0.063849 | 0.063849 | 0.0 | 2.81 Comm | 0.0051422 | 0.0051422 | 0.0051422 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.1444 | 1.1444 | 1.1444 | 0.0 | 50.37 Other | | 0.009628 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5717 ave 5717 max 5717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5717 Ave neighs/atom = 1.42925 Neighbor list builds = 30 Dangerous builds = 17 flag: Temp = 663.824424896099, Press = 134.15568251536 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 4.1769339 -5303.892 0 -5301.7328 0.11450141 16347598 46000 68.227219 -5276.6381 0 -5241.3707 0.89337611 17457795 Loop time of 2.2292 on 1 procs for 1000 steps with 4000 atoms Performance: 38.758 ns/day, 0.619 hours/ns, 448.591 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 44.98 Neigh | 0.13414 | 0.13414 | 0.13414 | 0.0 | 6.02 Comm | 0.005635 | 0.005635 | 0.005635 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 1.0694 | 1.0694 | 1.0694 | 0.0 | 47.97 Other | | 0.01719 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5682 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5682 Ave neighs/atom = 1.4205 Neighbor list builds = 43 Dangerous builds = 29 flag: Temp = 656.301234628224, Press = 131.127886730556 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.555 | 6.555 | 6.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 68.227219 -5276.6381 0 -5241.3707 0.89337611 17457795 47000 0.064184281 -5276.239 0 -5276.2059 0.085638121 18180217 Loop time of 2.01035 on 1 procs for 1000 steps with 4000 atoms Performance: 42.978 ns/day, 0.558 hours/ns, 497.426 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95941 | 0.95941 | 0.95941 | 0.0 | 47.72 Neigh | 0.0552 | 0.0552 | 0.0552 | 0.0 | 2.75 Comm | 0.0044298 | 0.0044298 | 0.0044298 | 0.0 | 0.22 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.95766 | 0.95766 | 0.95766 | 0.0 | 47.64 Other | | 0.03362 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5681 ave 5681 max 5681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5681 Ave neighs/atom = 1.42025 Neighbor list builds = 26 Dangerous builds = 15 flag: Temp = 645.058712592157, Press = 128.143653951941 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.632 | 6.632 | 6.632 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 0.064184281 -5276.239 0 -5276.2059 0.085638121 18180217 48000 973.19551 -5275.9025 0 -4772.8467 30.636307 18913618 Loop time of 2.07542 on 1 procs for 1000 steps with 4000 atoms Performance: 41.630 ns/day, 0.577 hours/ns, 481.829 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89201 | 0.89201 | 0.89201 | 0.0 | 42.98 Neigh | 0.10216 | 0.10216 | 0.10216 | 0.0 | 4.92 Comm | 0.0047133 | 0.0047133 | 0.0047133 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 1.0675 | 1.0675 | 1.0675 | 0.0 | 51.44 Other | | 0.008971 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5680 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5680 Ave neighs/atom = 1.42 Neighbor list builds = 33 Dangerous builds = 20 flag: Temp = 634.671855776937, Press = 125.302497913676 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 973.19551 -5275.9025 0 -4772.8467 30.636307 18913618 49000 7.5300169e-05 -5271.8549 0 -5271.8549 0.00019666359 20243312 Loop time of 1.96865 on 1 procs for 1000 steps with 4000 atoms Performance: 43.888 ns/day, 0.547 hours/ns, 507.964 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89967 | 0.89967 | 0.89967 | 0.0 | 45.70 Neigh | 0.061097 | 0.061097 | 0.061097 | 0.0 | 3.10 Comm | 0.0042672 | 0.0042672 | 0.0042672 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.97665 | 0.97665 | 0.97665 | 0.0 | 49.61 Other | | 0.02695 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5672 ave 5672 max 5672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5672 Ave neighs/atom = 1.418 Neighbor list builds = 20 Dangerous builds = 16 flag: Temp = 628.924277883004, Press = 122.681424514706 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.871 | 6.871 | 6.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 7.5300169e-05 -5271.8549 0 -5271.8549 0.00019666359 20243312 50000 0.57119244 -5147.3804 0 -5147.0851 -0.95062874 21856519 Loop time of 2.02476 on 1 procs for 1000 steps with 4000 atoms Performance: 42.672 ns/day, 0.562 hours/ns, 493.887 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90422 | 0.90422 | 0.90422 | 0.0 | 44.66 Neigh | 0.084267 | 0.084267 | 0.084267 | 0.0 | 4.16 Comm | 0.0046213 | 0.0046213 | 0.0046213 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0225 | 1.0225 | 1.0225 | 0.0 | 50.50 Other | | 0.009117 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 migram: 1 0 0 0 0 0 0 0 0 0 Nghost: 620 ave 620 max 620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5331 ave 5331 max 5331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5331 Ave neighs/atom = 1.33275 Neighbor list builds = 57 Dangerous builds = 37 flag: Temp = 592.359925145171, Press = 69.7096091865324 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.403 | 7.403 | 7.403 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 6.5364385 -5092.7587 0 -5089.3799 0.086571312 24486036 51000 1822.1483 -5088.0134 0 -4146.1243 35.753044 25709836 Loop time of 2.17141 on 1 procs for 1000 steps with 4000 atoms Performance: 39.790 ns/day, 0.603 hours/ns, 460.530 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98324 | 0.98324 | 0.98324 | 0.0 | 45.28 Neigh | 0.10791 | 0.10791 | 0.10791 | 0.0 | 4.97 Comm | 0.0049841 | 0.0049841 | 0.0049841 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 1.0474 | 1.0474 | 1.0474 | 0.0 | 48.23 Other | | 0.02791 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5330 ave 5330 max 5330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5330 Ave neighs/atom = 1.3325 Neighbor list builds = 50 Dangerous builds = 29 flag: Temp = 585.526066192583, Press = 68.3236276682691 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.499 | 7.499 | 7.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 1822.1483 -5088.0134 0 -4146.1243 35.753044 25709836 52000 44.389119 -5089.7712 0 -5066.826 0.31965606 27176332 Loop time of 1.98478 on 1 procs for 1000 steps with 4000 atoms Performance: 43.531 ns/day, 0.551 hours/ns, 503.834 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.899 | 0.899 | 0.899 | 0.0 | 45.29 Neigh | 0.13085 | 0.13085 | 0.13085 | 0.0 | 6.59 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 0.70 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.93316 | 0.93316 | 0.93316 | 0.0 | 47.02 Other | | 0.007935 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 601 ave 601 max 601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5323 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5323 Ave neighs/atom = 1.33075 Neighbor list builds = 54 Dangerous builds = 29 flag: Temp = 578.080458014082, Press = 66.9737363325481 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.597 | 7.597 | 7.597 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 44.389119 -5089.7712 0 -5066.826 0.31965606 27176332 53000 320.6172 -5089.5085 0 -4923.7779 0.70721036 29560916 Loop time of 1.83677 on 1 procs for 1000 steps with 4000 atoms Performance: 47.039 ns/day, 0.510 hours/ns, 544.433 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85837 | 0.85837 | 0.85837 | 0.0 | 46.73 Neigh | 0.17566 | 0.17566 | 0.17566 | 0.0 | 9.56 Comm | 0.00577 | 0.00577 | 0.00577 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.78993 | 0.78993 | 0.78993 | 0.0 | 43.01 Other | | 0.007022 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5318 ave 5318 max 5318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5318 Ave neighs/atom = 1.3295 Neighbor list builds = 69 Dangerous builds = 46 flag: Temp = 575.40268905221, Press = 65.7534380902564 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 320.6172 -5089.5085 0 -4923.7779 0.70721036 29560916 54000 4.5460886 -4985.3094 0 -4982.9595 -1.1338405 31325894 Loop time of 1.34931 on 1 procs for 1000 steps with 4000 atoms Performance: 64.033 ns/day, 0.375 hours/ns, 741.121 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61856 | 0.61856 | 0.61856 | 0.0 | 45.84 Neigh | 0.039173 | 0.039173 | 0.039173 | 0.0 | 2.90 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 0.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.67152 | 0.67152 | 0.67152 | 0.0 | 49.77 Other | | 0.009081 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5198 ave 5198 max 5198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5198 Ave neighs/atom = 1.2995 Neighbor list builds = 18 Dangerous builds = 10 flag: Temp = 575.577084470402, Press = 64.5925424435874 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.119 | 8.119 | 8.119 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 4.5460886 -4985.3094 0 -4982.9595 -1.1338405 31325894 55000 0.99546721 -5006.1319 0 -5005.6174 0.07742794 33223156 Loop time of 1.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 50.992 ns/day, 0.471 hours/ns, 590.180 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81181 | 0.81181 | 0.81181 | 0.0 | 47.91 Neigh | 0.04272 | 0.04272 | 0.04272 | 0.0 | 2.52 Comm | 0.0038764 | 0.0038764 | 0.0038764 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.82617 | 0.82617 | 0.82617 | 0.0 | 48.76 Other | | 0.009812 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5163 ave 5163 max 5163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5163 Ave neighs/atom = 1.29075 Neighbor list builds = 21 Dangerous builds = 11 flag: Temp = 575.262175378797, Press = 63.4683498113268 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.23 | 8.23 | 8.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 0.99546721 -5006.1319 0 -5005.6174 0.07742794 33223156 56000 1.2913086 -4983.1453 0 -4982.4778 -0.044669719 34580627 Loop time of 1.20075 on 1 procs for 1000 steps with 4000 atoms Performance: 71.955 ns/day, 0.334 hours/ns, 832.814 timesteps/s 86. 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63457 | 0.63457 | 0.63457 | 0.0 | 44.06 Neigh | 0.048136 | 0.048136 | 0.048136 | 0.0 | 3.34 Comm | 0.0041223 | 0.0041223 | 0.0041223 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.74325 | 0.74325 | 0.74325 | 0.0 | 51.60 Other | | 0.01019 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5388 Ave neighs/atom = 1.347 Neighbor list builds = 21 Dangerous builds = 16 flag: Temp = 592.440181632227, Press = 106.773405748285 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 358.80226 -5096.2286 0 -4910.7597 5.658873 29752839 57000 18.680599 -5033.4977 0 -5023.8415 -3.1657272 31581244 Loop time of 2.03024 on 1 procs for 1000 steps with 4000 atoms Performance: 42.557 ns/day, 0.564 hours/ns, 492.553 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89668 | 0.89668 | 0.89668 | 0.0 | 44.17 Neigh | 0.13709 | 0.13709 | 0.13709 | 0.0 | 6.75 Comm | 0.0043228 | 0.0043228 | 0.0043228 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.98299 | 0.98299 | 0.98299 | 0.0 | 48.42 Other | | 0.009119 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 566 ave 566 max 566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5291 ave 5291 max 5291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5291 Ave neighs/atom = 1.32275 Neighbor list builds = 31 Dangerous builds = 22 flag: Temp = 590.296110641267, Press = 104.843245723203 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.343 | 8.343 | 8.343 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 18.680599 -5033.4977 0 -5023.8415 -3.1657272 31581244 58000 4.1936397e-05 -5022.2383 0 -5022.2383 0.00028704981 32217399 Loop time of 2.01962 on 1 procs for 1000 steps with 4000 atoms Performance: 42.780 ns/day, 0.561 hours/ns, 495.142 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99928 | 0.99928 | 0.99928 | 0.0 | 49.48 Neigh | 0.060029 | 0.060029 | 0.060029 | 0.0 | 2.97 Comm | 0.003968 | 0.003968 | 0.003968 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.93417 | 0.93417 | 0.93417 | 0.0 | 46.25 Other | | 0.02216 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 561 ave 561 max 561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5265 ave 5265 max 5265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5265 Ave neighs/atom = 1.31625 Neighbor list builds = 24 Dangerous builds = 12 flag: Temp = 582.326262035715, Press = 102.917137910663 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.458 | 8.458 | 8.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 4.1936397e-05 -5022.2383 0 -5022.2383 0.00028704981 32217399 59000 311.24364 -5012.8557 0 -4851.9704 0.64150279 33962927 Loop time of 1.35688 on 1 procs for 1000 steps with 4000 atoms Performance: 63.676 ns/day, 0.377 hours/ns, 736.987 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.628 | 0.628 | 0.628 | 0.0 | 46.28 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 1.83 Comm | 0.003408 | 0.003408 | 0.003408 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.68123 | 0.68123 | 0.68123 | 0.0 | 50.21 Other | | 0.01938 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5256 Ave neighs/atom = 1.314 Neighbor list builds = 15 Dangerous builds = 10 flag: Temp = 578.15419546439, Press = 101.107857134131 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.458 | 8.458 | 8.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 311.24364 -5012.8557 0 -4851.9704 0.64150279 33962927 60000 491.87657 -4980.7623 0 -4726.5058 -76.374128 34433530 Loop time of 1.66502 on 1 procs for 1000 steps with 4000 atoms Performance: 51.891 ns/day, 0.463 hours/ns, 600.592 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77217 | 0.77217 | 0.77217 | 0.0 | 46.38 Neigh | 0.041804 | 0.041804 | 0.041804 | 0.0 | 2.51 Comm | 0.0036063 | 0.0036063 | 0.0036063 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.83677 | 0.83677 | 0.83677 | 0.0 | 50.26 Other | | 0.01066 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5250 ave 5250 max 5250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5250 Ave neighs/atom = 1.3125 Neighbor list builds = 12 Dangerous builds = 6 flag: Temp = 568.693828319289, Press = 99.2752702859204 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.458 | 8.458 | 8.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 491.87657 -4980.7623 0 -4726.5058 -76.374128 34433530 61000 4.4646576 -4959.6215 0 -4957.3136 -0.062797588 36543243 Loop time of 2.28294 on 1 procs for 1000 steps with 4000 atoms Performance: 37.846 ns/day, 0.634 hours/ns, 438.032 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 46.82 Neigh | 0.13657 | 0.13657 | 0.13657 | 0.0 | 5.98 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.90 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.0469 | 1.0469 | 1.0469 | 0.0 | 45.86 Other | | 0.009873 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 519 ave 519 max 519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5163 ave 5163 max 5163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5163 Ave neighs/atom = 1.29075 Neighbor list builds = 32 Dangerous builds = 20 flag: Temp = 567.987010332475, Press = 97.5566114156402 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.697 | 8.697 | 8.697 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 4.4646576 -4959.6215 0 -4957.3136 -0.062797588 36543243 62000 3.6367932 -4956.4229 0 -4954.543 0.00034485589 37903889 Loop time of 1.59423 on 1 procs for 1000 steps with 4000 atoms Performance: 54.195 ns/day, 0.443 hours/ns, 627.261 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74985 | 0.74985 | 0.74985 | 0.0 | 47.03 Neigh | 0.077703 | 0.077703 | 0.077703 | 0.0 | 4.87 Comm | 0.0043344 | 0.0043344 | 0.0043344 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.75224 | 0.75224 | 0.75224 | 0.0 | 47.18 Other | | 0.01009 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5160 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5160 Ave neighs/atom = 1.29 Neighbor list builds = 28 Dangerous builds = 16 flag: Temp = 560.97338138624, Press = 95.8902841286117 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.819 | 8.819 | 8.819 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 3.6367932 -4956.4229 0 -4954.543 0.00034485589 37903889 63000 3.1497733 -4947.6128 0 -4945.9847 0.063990121 40538623 Loop time of 1.91597 on 1 procs for 1000 steps with 4000 atoms Performance: 45.095 ns/day, 0.532 hours/ns, 521.929 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70066 | 0.70066 | 0.70066 | 0.0 | 36.57 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 14.85 Comm | 0.004838 | 0.004838 | 0.004838 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.91723 | 0.91723 | 0.91723 | 0.0 | 47.87 Other | | 0.008747 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 492 ave 492 max 492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5148 ave 5148 max 5148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5148 Ave neighs/atom = 1.287 Neighbor list builds = 50 Dangerous builds = 31 flag: Temp = 556.535530516053, Press = 94.3114602974619 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.072 | 9.072 | 9.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 3.1497733 -4947.6128 0 -4945.9847 0.063990121 40538623 64000 0.0018076583 -4941.6221 0 -4941.6212 0.005740948 42844337 Loop time of 1.43631 on 1 procs for 1000 steps with 4000 atoms Performance: 60.154 ns/day, 0.399 hours/ns, 696.229 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65897 | 0.65897 | 0.65897 | 0.0 | 45.88 Neigh | 0.069636 | 0.069636 | 0.069636 | 0.0 | 4.85 Comm | 0.0041993 | 0.0041993 | 0.0041993 | 0.0 | 0.29 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.69398 | 0.69398 | 0.69398 | 0.0 | 48.32 Other | | 0.009501 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5139 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5139 Ave neighs/atom = 1.28475 Neighbor list builds = 30 Dangerous builds = 20 flag: Temp = 551.315804132109, Press = 92.7931968686098 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.334 | 9.334 | 9.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 0.0018076583 -4941.6221 0 -4941.6212 0.005740948 42844337 65000 626.35969 -4896.7836 0 -4573.0112 8.1010104 45797991 Loop time of 2.22192 on 1 procs for 1000 steps with 4000 atoms Performance: 38.885 ns/day, 0.617 hours/ns, 450.061 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91112 | 0.91112 | 0.91112 | 0.0 | 41.01 Neigh | 0.038026 | 0.038026 | 0.038026 | 0.0 | 1.71 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 0.87 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 1.2432 | 1.2432 | 1.2432 | 0.0 | 55.95 Other | | 0.01025 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5076 ave 5076 max 5076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5076 Ave neighs/atom = 1.269 Neighbor list builds = 17 Dangerous builds = 9 flag: Temp = 556.552182356716, Press = 91.4049458618636 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.606 | 9.606 | 9.606 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 626.35969 -4896.7836 0 -4573.0112 8.1010104 45797991 66000 0.52857753 -4896.5381 0 -4896.2649 -0.037645856 47448847 Loop time of 2.2826 on 1 procs for 1000 steps with 4000 atoms Performance: 37.852 ns/day, 0.634 hours/ns, 438.098 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86543 | 0.86543 | 0.86543 | 0.0 | 37.91 Neigh | 0.11626 | 0.11626 | 0.11626 | 0.0 | 5.09 Comm | 0.0042489 | 0.0042489 | 0.0042489 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.2747 | 1.2747 | 1.2747 | 0.0 | 55.84 Other | | 0.02195 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 461 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5069 ave 5069 max 5069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5069 Ave neighs/atom = 1.26725 Neighbor list builds = 32 Dangerous builds = 18 flag: Temp = 550.346826153935, Press = 89.9421644588851 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.745 | 9.745 | 9.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 0.52857753 -4896.5381 0 -4896.2649 -0.037645856 47448847 67000 77.521828 -4893.9256 0 -4853.8537 1.2907212 50754144 Loop time of 2.42241 on 1 procs for 1000 steps with 4000 atoms Performance: 35.667 ns/day, 0.673 hours/ns, 412.812 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 45.92 Neigh | 0.25526 | 0.25526 | 0.25526 | 0.0 | 10.54 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0131 | 1.0131 | 1.0131 | 0.0 | 41.82 Other | | 0.02462 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 445 ave 445 max 445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5063 Ave neighs/atom = 1.26575 Neighbor list builds = 48 Dangerous builds = 31 flag: Temp = 546.552345876895, Press = 88.5489419635183 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 77.521828 -4893.9256 0 -4853.8537 1.2907212 50754144 68000 0.013161745 -4884.1062 0 -4884.0994 -0.0026677713 53876878 Loop time of 2.91681 on 1 procs for 1000 steps with 4000 atoms Performance: 29.621 ns/day, 0.810 hours/ns, 342.840 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 45.19 Neigh | 0.2139 | 0.2139 | 0.2139 | 0.0 | 7.33 Comm | 0.0041332 | 0.0041332 | 0.0041332 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3474 | 1.3474 | 1.3474 | 0.0 | 46.19 Other | | 0.0334 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 431 ave 431 max 431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5042 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5042 Ave neighs/atom = 1.2605 Neighbor list builds = 33 Dangerous builds = 17 flag: Temp = 543.160694761524, Press = 87.1704937041182 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 0.013161745 -4884.1062 0 -4884.0994 -0.0026677713 53876878 69000 0.10565036 -4859.237 0 -4859.1824 -0.041460878 56310672 Loop time of 2.77438 on 1 procs for 1000 steps with 4000 atoms Performance: 31.142 ns/day, 0.771 hours/ns, 360.441 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 50.13 Neigh | 0.07022 | 0.07022 | 0.07022 | 0.0 | 2.53 Comm | 0.0035753 | 0.0035753 | 0.0035753 | 0.0 | 0.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.2821 | 1.2821 | 1.2821 | 0.0 | 46.21 Other | | 0.02779 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4998 ave 4998 max 4998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4998 Ave neighs/atom = 1.2495 Neighbor list builds = 11 Dangerous builds = 6 flag: Temp = 539.839964838521, Press = 85.8558810788532 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 0.10565036 -4859.237 0 -4859.1824 -0.041460878 56310672 70000 868.04201 -4852.6568 0 -4403.9561 7.3203413 58619524 Loop time of 3.11417 on 1 procs for 1000 steps with 4000 atoms Performance: 27.744 ns/day, 0.865 hours/ns, 321.113 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 47.74 Neigh | 0.32216 | 0.32216 | 0.32216 | 0.0 | 10.35 Comm | 0.0046518 | 0.0046518 | 0.0046518 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.2913 | 1.2913 | 1.2913 | 0.0 | 41.46 Other | | 0.00934 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 415 ave 415 max 415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986 Ave neighs/atom = 1.2465 Neighbor list builds = 45 Dangerous builds = 24 flag: Temp = 535.037836554736, Press = 84.5749298198358 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.96 | 10.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 868.04201 -4852.6568 0 -4403.9561 7.3203413 58619524 71000 115.93184 -4852.7479 0 -4792.8214 1.084027 61258323 Loop time of 2.97552 on 1 procs for 1000 steps with 4000 atoms Performance: 29.037 ns/day, 0.827 hours/ns, 336.075 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 37.40 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 10.28 Comm | 0.0041897 | 0.0041897 | 0.0041897 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.5324 | 1.5324 | 1.5324 | 0.0 | 51.50 Other | | 0.02025 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986 Ave neighs/atom = 1.2465 Neighbor list builds = 52 Dangerous builds = 26 flag: Temp = 529.529700030969, Press = 83.3190441603353 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 115.93184 -4852.7479 0 -4792.8214 1.084027 61258323 72000 12.041851 -4852.7301 0 -4846.5055 0.31581713 65488915 Loop time of 3.35873 on 1 procs for 1000 steps with 4000 atoms Performance: 25.724 ns/day, 0.933 hours/ns, 297.732 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 41.49 Neigh | 0.44634 | 0.44634 | 0.44634 | 0.0 | 13.29 Comm | 0.015923 | 0.015923 | 0.015923 | 0.0 | 0.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 1.4675 | 1.4675 | 1.4675 | 0.0 | 43.69 Other | | 0.0353 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986 Ave neighs/atom = 1.2465 Neighbor list builds = 62 Dangerous builds = 40 flag: Temp = 525.753879601312, Press = 82.1128398547797 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 12.041851 -4852.7301 0 -4846.5055 0.31581713 65488915 73000 9.1838867 -4852.7454 0 -4847.9981 0.1700289 70040211 Loop time of 3.26485 on 1 procs for 1000 steps with 4000 atoms Performance: 26.464 ns/day, 0.907 hours/ns, 306.293 timesteps/s 36.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 37.61 Neigh | 0.45612 | 0.45612 | 0.45612 | 0.0 | 13.97 Comm | 0.0047901 | 0.0047901 | 0.0047901 | 0.0 | 0.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 1.5438 | 1.5438 | 1.5438 | 0.0 | 47.29 Other | | 0.03228 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 387 ave 387 max 387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986 Ave neighs/atom = 1.2465 Neighbor list builds = 68 Dangerous builds = 41 flag: Temp = 522.031627592276, Press = 80.9393734877972 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 9.1838867 -4852.7454 0 -4847.9981 0.1700289 70040211 74000 16.070345 -4852.7355 0 -4844.4285 0.031768815 74875291 Loop time of 2.73663 on 1 procs for 1000 steps with 4000 atoms Performance: 31.572 ns/day, 0.760 hours/ns, 365.413 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99348 | 0.99348 | 0.99348 | 0.0 | 36.30 Neigh | 0.46339 | 0.46339 | 0.46339 | 0.0 | 16.93 Comm | 0.0046084 | 0.0046084 | 0.0046084 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2682 | 1.2682 | 1.2682 | 0.0 | 46.34 Other | | 0.006942 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 370 ave 370 max 370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986 Ave neighs/atom = 1.2465 Neighbor list builds = 70 Dangerous builds = 42 flag: Temp = 518.333619905457, Press = 79.7970975196614 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 16.070345 -4852.7355 0 -4844.4285 0.031768815 74875291 75000 33.630438 -4852.7378 0 -4835.3538 0.13498045 80016183 Loop time of 2.60195 on 1 procs for 1000 steps with 4000 atoms Performance: 33.206 ns/day, 0.723 hours/ns, 384.327 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97222 | 0.97222 | 0.97222 | 0.0 | 37.37 Neigh | 0.41496 | 0.41496 | 0.41496 | 0.0 | 15.95 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 1.187 | 1.187 | 1.187 | 0.0 | 45.62 Other | | 0.006965 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986 Ave neighs/atom = 1.2465 Neighbor list builds = 72 Dangerous builds = 43 flag: Temp = 514.669039334544, Press = 78.6850583323533 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 33.630438 -4852.7378 0 -4835.3538 0.13498045 80016183 76000 60.660582 -4852.728 0 -4821.3719 0.54626564 85480773 Loop time of 2.75341 on 1 procs for 1000 steps with 4000 atoms Performance: 31.379 ns/day, 0.765 hours/ns, 363.186 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 37.74 Neigh | 0.57332 | 0.57332 | 0.57332 | 0.0 | 20.82 Comm | 0.0047798 | 0.0047798 | 0.0047798 | 0.0 | 0.17 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 1.1292 | 1.1292 | 1.1292 | 0.0 | 41.01 Other | | 0.007068 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4983 Ave neighs/atom = 1.24575 Neighbor list builds = 74 Dangerous builds = 45 flag: Temp = 511.048380034832, Press = 77.6023010301051 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 60.660582 -4852.728 0 -4821.3719 0.54626564 85480773 77000 84.386006 -4852.7352 0 -4809.1152 0.57926714 91350585 Loop time of 3.07968 on 1 procs for 1000 steps with 4000 atoms Performance: 28.055 ns/day, 0.855 hours/ns, 324.709 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2699 | 1.2699 | 1.2699 | 0.0 | 41.23 Neigh | 0.57829 | 0.57829 | 0.57829 | 0.0 | 18.78 Comm | 0.0050492 | 0.0050492 | 0.0050492 | 0.0 | 0.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 1.2196 | 1.2196 | 1.2196 | 0.0 | 39.60 Other | | 0.0069 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 345 ave 345 max 345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4983 Ave neighs/atom = 1.24575 Neighbor list builds = 76 Dangerous builds = 46 flag: Temp = 507.485134539399, Press = 76.5478656575166 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 84.386006 -4852.7352 0 -4809.1152 0.57926714 91350585 78000 91.175746 -4852.74 0 -4805.6102 0.4686094 97657720 Loop time of 3.42747 on 1 procs for 1000 steps with 4000 atoms Performance: 25.208 ns/day, 0.952 hours/ns, 291.761 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 37.89 Neigh | 0.6473 | 0.6473 | 0.6473 | 0.0 | 18.89 Comm | 0.0097604 | 0.0097604 | 0.0097604 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4638 | 1.4638 | 1.4638 | 0.0 | 42.71 Other | | 0.007896 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 334 ave 334 max 334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 78 Dangerous builds = 47 flag: Temp = 503.99112102316, Press = 75.5206557514002 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15 | 15 | 15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 91.175746 -4852.74 0 -4805.6102 0.4686094 97657720 79000 80.999857 -4852.727 0 -4810.8573 0.45583472 1.0443312e+08 Loop time of 3.61383 on 1 procs for 1000 steps with 4000 atoms Performance: 23.908 ns/day, 1.004 hours/ns, 276.715 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 36.76 Neigh | 0.71134 | 0.71134 | 0.71134 | 0.0 | 19.68 Comm | 0.019965 | 0.019965 | 0.019965 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.5472 | 1.5472 | 1.5472 | 0.0 | 42.81 Other | | 0.00707 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 327 ave 327 max 327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 80 Dangerous builds = 49 flag: Temp = 500.569424065769, Press = 74.5197782733494 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 80.999857 -4852.727 0 -4810.8573 0.45583472 1.0443312e+08 80000 64.111894 -4852.7377 0 -4819.5976 0.3995342 1.117337e+08 Loop time of 3.27229 on 1 procs for 1000 steps with 4000 atoms Performance: 26.404 ns/day, 0.909 hours/ns, 305.596 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1627 | 1.1627 | 1.1627 | 0.0 | 35.53 Neigh | 0.72831 | 0.72831 | 0.72831 | 0.0 | 22.26 Comm | 0.0054152 | 0.0054152 | 0.0054152 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.3689 | 1.3689 | 1.3689 | 0.0 | 41.83 Other | | 0.006939 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 82 Dangerous builds = 50 flag: Temp = 497.218035450404, Press = 73.5443418513087 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.89 | 16.89 | 16.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 64.111894 -4852.7377 0 -4819.5976 0.3995342 1.117337e+08 81000 50.020304 -4852.7286 0 -4826.8726 0.23144455 1.1957522e+08 Loop time of 3.61385 on 1 procs for 1000 steps with 4000 atoms Performance: 23.908 ns/day, 1.004 hours/ns, 276.713 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3745 | 1.3745 | 1.3745 | 0.0 | 38.03 Neigh | 0.82211 | 0.82211 | 0.82211 | 0.0 | 22.75 Comm | 0.02128 | 0.02128 | 0.02128 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3773 | 1.3773 | 1.3773 | 0.0 | 38.11 Other | | 0.01868 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 317 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 83 Dangerous builds = 52 flag: Temp = 493.933423631553, Press = 72.5933685758065 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.92 | 17.92 | 17.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 50.020304 -4852.7286 0 -4826.8726 0.23144455 1.1957522e+08 82000 42.986925 -4852.7391 0 -4830.5187 0.16562516 1.2795721e+08 Loop time of 3.0729 on 1 procs for 1000 steps with 4000 atoms Performance: 28.117 ns/day, 0.854 hours/ns, 325.425 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 35.44 Neigh | 0.66115 | 0.66115 | 0.66115 | 0.0 | 21.52 Comm | 0.025801 | 0.025801 | 0.025801 | 0.0 | 0.84 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.2817 | 1.2817 | 1.2817 | 0.0 | 41.71 Other | | 0.01526 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 84 Dangerous builds = 53 flag: Temp = 490.714749954274, Press = 71.6659478830107 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.73 | 18.73 | 18.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 42.986925 -4852.7391 0 -4830.5187 0.16562516 1.2795721e+08 83000 45.428725 -4852.7411 0 -4829.2584 0.20485629 1.3694875e+08 Loop time of 3.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 22.124 ns/day, 1.085 hours/ns, 256.069 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 37.27 Neigh | 1.0834 | 1.0834 | 1.0834 | 0.0 | 27.74 Comm | 0.0056925 | 0.0056925 | 0.0056925 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.3535 | 1.3535 | 1.3535 | 0.0 | 34.66 Other | | 0.007055 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 302 ave 302 max 302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 86 Dangerous builds = 54 flag: Temp = 487.563914278822, Press = 70.7613382621858 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.29 | 19.29 | 19.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 45.428725 -4852.7411 0 -4829.2584 0.20485629 1.3694875e+08 84000 65.082717 -4852.7376 0 -4819.0956 0.26621403 1.4661499e+08 Loop time of 3.19245 on 1 procs for 1000 steps with 4000 atoms Performance: 27.064 ns/day, 0.887 hours/ns, 313.239 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 31.78 Neigh | 0.77012 | 0.77012 | 0.77012 | 0.0 | 24.12 Comm | 0.0055094 | 0.0055094 | 0.0055094 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3701 | 1.3701 | 1.3701 | 0.0 | 42.92 Other | | 0.03221 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 295 ave 295 max 295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4984 ave 4984 max 4984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4984 Ave neighs/atom = 1.246 Neighbor list builds = 88 Dangerous builds = 55 flag: Temp = 484.487216483856, Press = 69.8787521681017 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.15 | 20.15 | 20.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 65.082717 -4852.7376 0 -4819.0956 0.26621403 1.4661499e+08 85000 132.80684 -4852.7403 0 -4784.091 0.44220791 1.5704641e+08 Loop time of 3.30929 on 1 procs for 1000 steps with 4000 atoms Performance: 26.108 ns/day, 0.919 hours/ns, 302.180 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2162 | 1.2162 | 0.0 | 36.75 Neigh | 0.78762 | 0.78762 | 0.78762 | 0.0 | 23.80 Comm | 0.0055039 | 0.0055039 | 0.0055039 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 1.2933 | 1.2933 | 1.2933 | 0.0 | 39.08 Other | | 0.006623 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4982 ave 4982 max 4982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4982 Ave neighs/atom = 1.2455 Neighbor list builds = 90 Dangerous builds = 59 flag: Temp = 481.504713884433, Press = 69.0174553118112 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.05 | 21.05 | 21.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 132.80684 -4852.7403 0 -4784.091 0.44220791 1.5704641e+08 86000 345.51981 -4852.6995 0 -4674.0964 1.1038357 1.6850121e+08 Loop time of 3.18803 on 1 procs for 1000 steps with 4000 atoms Performance: 27.101 ns/day, 0.886 hours/ns, 313.674 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93735 | 0.93735 | 0.93735 | 0.0 | 29.40 Neigh | 1.1475 | 1.1475 | 1.1475 | 0.0 | 35.99 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0798 | 1.0798 | 1.0798 | 0.0 | 33.87 Other | | 0.006822 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4981 ave 4981 max 4981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981 Ave neighs/atom = 1.24525 Neighbor list builds = 91 Dangerous builds = 63 flag: Temp = 478.683404529515, Press = 68.1769553188922 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 345.51981 -4852.6995 0 -4674.0964 1.1038357 1.6850121e+08 87000 659.83923 -4852.7042 0 -4511.6258 1.9579251 1.8158971e+08 Loop time of 3.07525 on 1 procs for 1000 steps with 4000 atoms Performance: 28.095 ns/day, 0.854 hours/ns, 325.177 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98796 | 0.98796 | 0.98796 | 0.0 | 32.13 Neigh | 1.0142 | 1.0142 | 1.0142 | 0.0 | 32.98 Comm | 0.005723 | 0.005723 | 0.005723 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0606 | 1.0606 | 1.0606 | 0.0 | 34.49 Other | | 0.006771 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 279 ave 279 max 279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4977 ave 4977 max 4977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977 Ave neighs/atom = 1.24425 Neighbor list builds = 92 Dangerous builds = 64 flag: Temp = 476.146473928769, Press = 67.356856383802 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.28 | 24.28 | 24.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 659.83923 -4852.7042 0 -4511.6258 1.9579251 1.8158971e+08 88000 440.88162 -4852.6685 0 -4624.7718 1.2333625 1.9644803e+08 Loop time of 3.21534 on 1 procs for 1000 steps with 4000 atoms Performance: 26.871 ns/day, 0.893 hours/ns, 311.009 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98952 | 0.98952 | 0.98952 | 0.0 | 30.78 Neigh | 1.0763 | 1.0763 | 1.0763 | 0.0 | 33.47 Comm | 0.0057118 | 0.0057118 | 0.0057118 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 1.1371 | 1.1371 | 1.1371 | 0.0 | 35.36 Other | | 0.006659 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4977 ave 4977 max 4977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977 Ave neighs/atom = 1.24425 Neighbor list builds = 93 Dangerous builds = 66 flag: Temp = 473.710265274757, Press = 66.5558511498559 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 440.88162 -4852.6685 0 -4624.7718 1.2333625 1.9644803e+08 89000 164.97946 -4852.7058 0 -4767.426 0.44381685 2.1180565e+08 Loop time of 3.32844 on 1 procs for 1000 steps with 4000 atoms Performance: 25.958 ns/day, 0.925 hours/ns, 300.441 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 33.92 Neigh | 1.0536 | 1.0536 | 1.0536 | 0.0 | 31.65 Comm | 0.0098438 | 0.0098438 | 0.0098438 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.1292 | 1.1292 | 1.1292 | 0.0 | 33.93 Other | | 0.006632 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4977 ave 4977 max 4977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977 Ave neighs/atom = 1.24425 Neighbor list builds = 94 Dangerous builds = 69 flag: Temp = 471.094170627726, Press = 65.7725973918036 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.78 | 26.78 | 26.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 164.97946 -4852.7058 0 -4767.426 0.44381685 2.1180565e+08 90000 82.2422 -4852.7362 0 -4810.2243 0.19839771 2.2749917e+08 Loop time of 3.27523 on 1 procs for 1000 steps with 4000 atoms Performance: 26.380 ns/day, 0.910 hours/ns, 305.322 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9386 | 0.9386 | 0.9386 | 0.0 | 28.66 Neigh | 1.1001 | 1.1001 | 1.1001 | 0.0 | 33.59 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1943 | 1.1943 | 1.1943 | 0.0 | 36.47 Other | | 0.02091 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 266 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4977 ave 4977 max 4977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977 Ave neighs/atom = 1.24425 Neighbor list builds = 94 Dangerous builds = 67 flag: Temp = 468.412688230352, Press = 65.006874308925 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.08 | 29.08 | 29.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 82.2422 -4852.7362 0 -4810.2243 0.19839771 2.2749917e+08 91000 79.048999 -4852.7261 0 -4811.8648 0.17340099 2.4403796e+08 Loop time of 3.50425 on 1 procs for 1000 steps with 4000 atoms Performance: 24.656 ns/day, 0.973 hours/ns, 285.368 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 30.59 Neigh | 1.1685 | 1.1685 | 1.1685 | 0.0 | 33.35 Comm | 0.0058546 | 0.0058546 | 0.0058546 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 1.251 | 1.251 | 1.251 | 0.0 | 35.70 Other | | 0.006855 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 262 ave 262 max 262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4977 ave 4977 max 4977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977 Ave neighs/atom = 1.24425 Neighbor list builds = 94 Dangerous builds = 65 flag: Temp = 465.763313205826, Press = 64.2583788410487 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 30.28 | 30.28 | 30.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 79.048999 -4852.7261 0 -4811.8648 0.17340099 2.4403796e+08 92000 83.91405 -4850.5092 0 -4807.133 0.3174843 2.6368864e+08 Loop time of 2.78649 on 1 procs for 1000 steps with 4000 atoms Performance: 31.007 ns/day, 0.774 hours/ns, 358.874 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88252 | 0.88252 | 0.88252 | 0.0 | 31.67 Neigh | 0.68823 | 0.68823 | 0.68823 | 0.0 | 24.70 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 0.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 1.1832 | 1.1832 | 1.1832 | 0.0 | 42.46 Other | | 0.008742 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 57 Dangerous builds = 43 flag: Temp = 464.094585842426, Press = 63.528384394187 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.95 | 31.95 | 31.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 83.91405 -4850.5092 0 -4807.133 0.3174843 2.6368864e+08 93000 7.2539731 -4850.5526 0 -4846.8029 -0.009318869 2.7404464e+08 Loop time of 2.12665 on 1 procs for 1000 steps with 4000 atoms Performance: 40.627 ns/day, 0.591 hours/ns, 470.223 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91972 | 0.91972 | 0.91972 | 0.0 | 43.25 Neigh | 0.29992 | 0.29992 | 0.29992 | 0.0 | 14.10 Comm | 0.0032697 | 0.0032697 | 0.0032697 | 0.0 | 0.15 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.89279 | 0.89279 | 0.89279 | 0.0 | 41.98 Other | | 0.01094 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 254 ave 254 max 254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 34 Dangerous builds = 18 flag: Temp = 460.651002670019, Press = 62.8109623715702 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.81 | 32.81 | 32.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 7.2539731 -4850.5526 0 -4846.8029 -0.009318869 2.7404464e+08 94000 3.2392531 -4850.5582 0 -4848.8838 -0.0032844533 2.9377141e+08 Loop time of 2.92815 on 1 procs for 1000 steps with 4000 atoms Performance: 29.507 ns/day, 0.813 hours/ns, 341.512 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91531 | 0.91531 | 0.91531 | 0.0 | 31.26 Neigh | 0.89241 | 0.89241 | 0.89241 | 0.0 | 30.48 Comm | 0.0040042 | 0.0040042 | 0.0040042 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 1.1068 | 1.1068 | 1.1068 | 0.0 | 37.80 Other | | 0.009584 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 57 Dangerous builds = 37 flag: Temp = 458.857360409989, Press = 62.112445758808 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 35.97 | 35.97 | 35.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 3.2392531 -4850.5582 0 -4848.8838 -0.0032844533 2.9377141e+08 95000 117.64499 -4850.5234 0 -4789.7114 0.3150825 3.1371363e+08 Loop time of 1.66321 on 1 procs for 1000 steps with 4000 atoms Performance: 51.948 ns/day, 0.462 hours/ns, 601.247 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57806 | 0.57806 | 0.57806 | 0.0 | 34.76 Neigh | 0.44033 | 0.44033 | 0.44033 | 0.0 | 26.47 Comm | 0.0048397 | 0.0048397 | 0.0048397 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.63047 | 0.63047 | 0.63047 | 0.0 | 37.91 Other | | 0.009484 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 249 ave 249 max 249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 58 Dangerous builds = 38 flag: Temp = 456.902249758855, Press = 61.4286697431203 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.88 | 37.88 | 37.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 117.64499 -4850.5234 0 -4789.7114 0.3150825 3.1371363e+08 96000 1309.0436 -4850.357 0 -4173.6975 2.164483 3.2873169e+08 Loop time of 2.96345 on 1 procs for 1000 steps with 4000 atoms Performance: 29.155 ns/day, 0.823 hours/ns, 337.444 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97159 | 0.97159 | 0.97159 | 0.0 | 32.79 Neigh | 0.90983 | 0.90983 | 0.90983 | 0.0 | 30.70 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.039 | 1.039 | 1.039 | 0.0 | 35.06 Other | | 0.03031 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 249 ave 249 max 249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4980 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4980 Ave neighs/atom = 1.245 Neighbor list builds = 57 Dangerous builds = 30 flag: Temp = 454.170106291969, Press = 60.7582486550798 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 1309.0436 -4850.357 0 -4173.6975 2.164483 3.2873169e+08 97000 283.60804 -4850.4585 0 -4703.8583 0.35144612 3.4869279e+08 Loop time of 2.82251 on 1 procs for 1000 steps with 4000 atoms Performance: 30.611 ns/day, 0.784 hours/ns, 354.295 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80841 | 0.80841 | 0.80841 | 0.0 | 28.64 Neigh | 0.93231 | 0.93231 | 0.93231 | 0.0 | 33.03 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 1.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0355 | 1.0355 | 1.0355 | 0.0 | 36.69 Other | | 0.01003 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 247 ave 247 max 247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 64 Dangerous builds = 34 flag: Temp = 451.613645837848, Press = 60.1023649009574 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 40.36 | 40.36 | 40.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 283.60804 -4850.4585 0 -4703.8583 0.35144612 3.4869279e+08 98000 93.306603 -4850.5327 0 -4802.3014 0.13580992 3.723611e+08 Loop time of 2.18866 on 1 procs for 1000 steps with 4000 atoms Performance: 39.476 ns/day, 0.608 hours/ns, 456.902 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57624 | 0.57624 | 0.57624 | 0.0 | 26.33 Neigh | 0.77064 | 0.77064 | 0.77064 | 0.0 | 35.21 Comm | 0.0045817 | 0.0045817 | 0.0045817 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.81319 | 0.81319 | 0.81319 | 0.0 | 37.15 Other | | 0.02398 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 69 Dangerous builds = 40 flag: Temp = 449.54148212666, Press = 59.4610051394938 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.97 | 42.97 | 42.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 93.306603 -4850.5327 0 -4802.3014 0.13580992 3.723611e+08 99000 61.771698 -4850.5348 0 -4818.6044 0.098947922 3.9806589e+08 Loop time of 3.53891 on 1 procs for 1000 steps with 4000 atoms Performance: 24.414 ns/day, 0.983 hours/ns, 282.573 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84337 | 0.84337 | 0.84337 | 0.0 | 23.83 Neigh | 1.4972 | 1.4972 | 1.4972 | 0.0 | 42.31 Comm | 0.0051098 | 0.0051098 | 0.0051098 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1667 | 1.1667 | 1.1667 | 0.0 | 32.97 Other | | 0.02652 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 237 ave 237 max 237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave neighs/atom = 1.24375 Neighbor list builds = 73 Dangerous builds = 45 flag: Temp = 447.515243310737, Press = 58.833035664209 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 46.83 | 46.83 | 46.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 61.771698 -4850.5348 0 -4818.6044 0.098947922 3.9806589e+08 100000 60.166153 -4850.5516 0 -4819.4511 0.089272898 4.255876e+08 Loop time of 3.28392 on 1 procs for 1000 steps with 4000 atoms Performance: 26.310 ns/day, 0.912 hours/ns, 304.514 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82685 | 0.82685 | 0.82685 | 0.0 | 25.18 Neigh | 1.4349 | 1.4349 | 1.4349 | 0.0 | 43.69 Comm | 0.005188 | 0.005188 | 0.005188 | 0.0 | 0.16 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.9907 | 0.9907 | 0.9907 | 0.0 | 30.17 Other | | 0.02631 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 232 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4975 Ave n 0 Total # of neighbors = 4682 Ave neighs/atom = 1.1705 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 485.151856773745, Press = 49.0889120169024 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 79.61 | 79.61 | 79.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 248.83879 -4745.5826 0 -4616.9551 0.19107817 7.2578388e+08 101000 248.43913 -4745.7876 0 -4617.3666 0.17394669 7.8522767e+08 Loop time of 3.94815 on 1 procs for 1000 steps with 4000 atoms Performance: 21.884 ns/day, 1.097 hours/ns, 253.283 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62691 | 0.62691 | 0.62691 | 0.0 | 15.88 Neigh | 2.4569 | 2.4569 | 2.4569 | 0.0 | 62.23 Comm | 0.081661 | 0.081661 | 0.081661 | 0.0 | 2.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.77614 | 0.77614 | 0.77614 | 0.0 | 19.66 Other | | 0.006472 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4682 ave 4682 max 4682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4682 Ave neighs/atom = 1.1705 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 483.461281503237, Press = 48.5805513555495 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 83.86 | 83.86 | 83.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 248.43913 -4745.7876 0 -4617.3666 0.17394669 7.8522767e+08 102000 398.17105 -4745.7312 0 -4539.9121 0.25760475 8.5047745e+08 Loop time of 4.84835 on 1 procs for 1000 steps with 4000 atoms Performance: 17.821 ns/day, 1.347 hours/ns, 206.256 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7839 | 0.7839 | 0.7839 | 0.0 | 16.17 Neigh | 2.9727 | 2.9727 | 2.9727 | 0.0 | 61.31 Comm | 0.090895 | 0.090895 | 0.090895 | 0.0 | 1.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.99404 | 0.99404 | 0.99404 | 0.0 | 20.50 Other | | 0.00681 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4681 Ave neighs/atom = 1.17025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 481.898054629114, Press = 48.0825343165711 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 92.84 | 92.84 | 92.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 398.17105 -4745.7312 0 -4539.9121 0.25760475 8.5047745e+08 103000 428.60285 -4745.3805 0 -4523.8309 0.24583286 9.2451071e+08 Loop time of 5.24819 on 1 procs for 1000 steps with 4000 atoms Performance: 16.463 ns/day, 1.458 hours/ns, 190.542 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76995 | 0.76995 | 0.76995 | 0.0 | 14.67 Neigh | 3.4327 | 3.4327 | 3.4327 | 0.0 | 65.41 Comm | 0.091661 | 0.091661 | 0.091661 | 0.0 | 1.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.94689 | 0.94689 | 0.94689 | 0.0 | 18.04 Other | | 0.006954 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 175 ave 175 max 175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4681 Ave neighs/atom = 1.17025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 480.501528483555, Press = 47.5945773709471 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 98.53 | 98.53 | 98.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 428.60285 -4745.3805 0 -4523.8309 0.24583286 9.2451071e+08 104000 273.38938 -4745.6073 0 -4604.2892 0.15004506 1.0038255e+09 Loop time of 5.33808 on 1 procs for 1000 steps with 4000 atoms Performance: 16.186 ns/day, 1.483 hours/ns, 187.333 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88256 | 0.88256 | 0.88256 | 0.0 | 16.53 Neigh | 3.4508 | 3.4508 | 3.4508 | 0.0 | 64.65 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 1.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.9049 | 0.9049 | 0.9049 | 0.0 | 16.95 Other | | 0.006493 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4681 Ave neighs/atom = 1.17025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 479.0251072317, Press = 47.1162377562168 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 105.5 | 105.5 | 105.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 273.38938 -4745.6073 0 -4604.2892 0.15004506 1.0038255e+09 105000 246.14549 -4745.8667 0 -4618.6313 0.12544483 1.0866304e+09 Loop time of 6.23863 on 1 procs for 1000 steps with 4000 atoms Performance: 13.849 ns/day, 1.733 hours/ns, 160.292 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 18.87 Neigh | 4.0411 | 4.0411 | 4.0411 | 0.0 | 64.77 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 1.69 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.90853 | 0.90853 | 0.90853 | 0.0 | 14.56 Other | | 0.006745 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 163 ave 163 max 163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4681 Ave neighs/atom = 1.17025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 477.47353102354, Press = 46.6472499248666 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 116 | 116 | 116 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 246.14549 -4745.8667 0 -4618.6313 0.12544483 1.0866304e+09 106000 366.53679 -4745.2967 0 -4555.8297 0.16978219 1.1767898e+09 Loop time of 5.44366 on 1 procs for 1000 steps with 4000 atoms Performance: 15.872 ns/day, 1.512 hours/ns, 183.700 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71464 | 0.71464 | 0.71464 | 0.0 | 13.13 Neigh | 3.7871 | 3.7871 | 3.7871 | 0.0 | 69.57 Comm | 0.079086 | 0.079086 | 0.079086 | 0.0 | 1.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.85635 | 0.85635 | 0.85635 | 0.0 | 15.73 Other | | 0.00648 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 163 ave 163 max 163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4681 Ave neighs/atom = 1.17025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 476.011190743126, Press = 46.1874382085505 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 123.8 | 123.8 | 123.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 366.53679 -4745.2967 0 -4555.8297 0.16978219 1.1767898e+09 107000 434.75363 -4745.647 0 -4520.918 0.18830592 1.2784719e+09 Loop time of 7.06738 on 1 procs for 1000 steps with 4000 atoms Performance: 12.225 ns/day, 1.963 hours/ns, 141.495 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 15.31 Neigh | 4.8901 | 4.8901 | 4.8901 | 0.0 | 69.19 Comm | 0.13626 | 0.13626 | 0.13626 | 0.0 | 1.93 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.95201 | 0.95201 | 0.95201 | 0.0 | 13.47 Other | | 0.007268 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4680 Ave neighs/atom = 1.17 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 474.709272105574, Press = 45.7365686264986 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 135.5 | 135.5 | 135.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 434.75363 -4745.647 0 -4520.918 0.18830592 1.2784719e+09 108000 295.47176 -4745.6557 0 -4592.923 0.12004727 1.3888713e+09 Loop time of 7.73336 on 1 procs for 1000 steps with 4000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.310 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86344 | 0.86344 | 0.86344 | 0.0 | 11.17 Neigh | 5.4302 | 5.4302 | 5.4302 | 0.0 | 70.22 Comm | 0.13258 | 0.13258 | 0.13258 | 0.0 | 1.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 1.3004 | 1.3004 | 1.3004 | 0.0 | 16.82 Other | | 0.006699 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 147 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4680 Ave neighs/atom = 1.17 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 473.367277641031, Press = 45.2943011785388 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 144.1 | 144.1 | 144.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 295.47176 -4745.6557 0 -4592.923 0.12004727 1.3888713e+09 109000 248.33708 -4745.5858 0 -4617.2175 0.086567133 1.5044599e+09 Loop time of 7.06521 on 1 procs for 1000 steps with 4000 atoms Performance: 12.229 ns/day, 1.963 hours/ns, 141.539 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74478 | 0.74478 | 0.74478 | 0.0 | 10.54 Neigh | 5.0834 | 5.0834 | 5.0834 | 0.0 | 71.95 Comm | 0.14604 | 0.14604 | 0.14604 | 0.0 | 2.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0843 | 1.0843 | 1.0843 | 0.0 | 15.35 Other | | 0.006623 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4681 Ave neighs/atom = 1.17025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 471.942012969134, Press = 44.8603869116871 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 158.5 | 158.5 | 158.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 248.33708 -4745.5858 0 -4617.2175 0.086567133 1.5044599e+09 110000 346.50335 -4745.878 0 -4566.7665 0.1186836 1.6292906e+09 Loop time of 8.21295 on 1 procs for 1000 steps with 4000 atoms Performance: 10.520 ns/day, 2.281 hours/ns, 121.759 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 12.45 Neigh | 6.0716 | 6.0716 | 6.0716 | 0.0 | 73.93 Comm | 0.13337 | 0.13337 | 0.13337 | 0.0 | 1.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.97876 | 0.97876 | 0.97876 | 0.0 | 11.92 Other | | 0.006844 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 142 ave 142 max 142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 470.5771195818, Press = 44.4346502744046 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 169.5 | 169.5 | 169.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 346.50335 -4745.878 0 -4566.7665 0.1186836 1.6292906e+09 111000 430.63629 -4745.3894 0 -4522.7887 0.13796656 1.7694528e+09 Loop time of 7.06741 on 1 procs for 1000 steps with 4000 atoms Performance: 12.225 ns/day, 1.963 hours/ns, 141.495 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68849 | 0.68849 | 0.68849 | 0.0 | 9.74 Neigh | 5.4515 | 5.4515 | 5.4515 | 0.0 | 77.14 Comm | 0.12202 | 0.12202 | 0.12202 | 0.0 | 1.73 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.78444 | 0.78444 | 0.78444 | 0.0 | 11.10 Other | | 0.02089 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 137 ave 137 max 137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 469.357638069662, Press = 44.01689045779 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 182.5 | 182.5 | 182.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 430.63629 -4745.3894 0 -4522.7887 0.13796656 1.7694528e+09 112000 312.89483 -4745.4009 0 -4583.662 0.087832847 1.9227121e+09 Loop time of 6.98396 on 1 procs for 1000 steps with 4000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.185 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69773 | 0.69773 | 0.69773 | 0.0 | 9.99 Neigh | 5.3363 | 5.3363 | 5.3363 | 0.0 | 76.41 Comm | 0.2218 | 0.2218 | 0.2218 | 0.0 | 3.18 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.72182 | 0.72182 | 0.72182 | 0.0 | 10.34 Other | | 0.006344 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 133 ave 133 max 133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 468.128566865588, Press = 43.6068412368413 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 199.3 | 199.3 | 199.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 312.89483 -4745.4009 0 -4583.662 0.087832847 1.9227121e+09 113000 254.31546 -4745.8224 0 -4614.3638 0.067982963 2.0834453e+09 Loop time of 9.55727 on 1 procs for 1000 steps with 4000 atoms Performance: 9.040 ns/day, 2.655 hours/ns, 104.632 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 10.56 Neigh | 7.405 | 7.405 | 7.405 | 0.0 | 77.48 Comm | 0.2087 | 0.2087 | 0.2087 | 0.0 | 2.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.92786 | 0.92786 | 0.92786 | 0.0 | 9.71 Other | | 0.006446 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 466.816609485324, Press = 43.2042771235929 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 215.5 | 215.5 | 215.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 254.31546 -4745.8224 0 -4614.3638 0.067982963 2.0834453e+09 114000 331.65521 -4745.6059 0 -4574.1696 0.07980589 2.2566144e+09 Loop time of 13.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 6.448 ns/day, 3.722 hours/ns, 74.635 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 10.01 Neigh | 10.555 | 10.555 | 10.555 | 0.0 | 78.78 Comm | 0.18773 | 0.18773 | 0.18773 | 0.0 | 1.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.2929 | 1.2929 | 1.2929 | 0.0 | 9.65 Other | | 0.02255 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 465.543235555168, Press = 42.8090326000663 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 232.6 | 232.6 | 232.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 331.65521 -4745.6059 0 -4574.1696 0.07980589 2.2566144e+09 115000 422.74894 -4745.3137 0 -4526.79 0.09428889 2.4503377e+09 Loop time of 14.0958 on 1 procs for 1000 steps with 4000 atoms Performance: 6.129 ns/day, 3.916 hours/ns, 70.943 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 8.39 Neigh | 11.259 | 11.259 | 11.259 | 0.0 | 79.87 Comm | 0.25573 | 0.25573 | 0.25573 | 0.0 | 1.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3917 | 1.3917 | 1.3917 | 0.0 | 9.87 Other | | 0.006694 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 464.3991029525, Press = 42.4209344702815 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 252.3 | 252.3 | 252.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 422.74894 -4745.3137 0 -4526.79 0.09428889 2.4503377e+09 116000 327.58398 -4745.8011 0 -4576.4692 0.071184201 2.6627544e+09 Loop time of 14.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.546 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 8.43 Neigh | 11.939 | 11.939 | 11.939 | 0.0 | 80.64 Comm | 0.27066 | 0.27066 | 0.27066 | 0.0 | 1.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 1.3415 | 1.3415 | 1.3415 | 0.0 | 9.06 Other | | 0.006507 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 463.265267868878, Press = 42.039763305738 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 273.3 | 273.3 | 273.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 327.58398 -4745.8011 0 -4576.4692 0.071184201 2.6627544e+09 117000 260.34793 -4745.5792 0 -4611.0025 0.050102819 2.8864665e+09 Loop time of 17.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.982 ns/day, 4.818 hours/ns, 57.658 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 7.55 Neigh | 14.237 | 14.237 | 14.237 | 0.0 | 82.09 Comm | 0.38493 | 0.38493 | 0.38493 | 0.0 | 2.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.4046 | 1.4046 | 1.4046 | 0.0 | 8.10 Other | | 0.006688 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 462.053872518048, Press = 41.6653215815178 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 295.3 | 295.3 | 295.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 260.34793 -4745.5792 0 -4611.0025 0.050102819 2.8864665e+09 118000 321.60953 -4745.2316 0 -4578.988 0.055906726 3.1266532e+09 Loop time of 17.6191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.756 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3599 | 1.3599 | 1.3599 | 0.0 | 7.72 Neigh | 14.789 | 14.789 | 14.789 | 0.0 | 83.94 Comm | 0.39863 | 0.39863 | 0.39863 | 0.0 | 2.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0647 | 1.0647 | 1.0647 | 0.0 | 6.04 Other | | 0.006531 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 460.866145731628, Press = 41.2974578852057 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 318.5 | 318.5 | 318.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 321.60953 -4745.2316 0 -4578.988 0.055906726 3.1266532e+09 119000 413.59321 -4745.3142 0 -4531.5231 0.066236425 3.3939945e+09 Loop time of 18.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.959 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 6.23 Neigh | 16.058 | 16.058 | 16.058 | 0.0 | 85.04 Comm | 0.2642 | 0.2642 | 0.2642 | 0.0 | 1.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 1.3764 | 1.3764 | 1.3764 | 0.0 | 7.29 Other | | 0.006916 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 459.791000564159, Press = 40.9360161978328 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 345.2 | 345.2 | 345.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 413.59321 -4745.3142 0 -4531.5231 0.066236425 3.3939945e+09 120000 337.09213 -4745.3479 0 -4571.1011 0.047096092 3.6886669e+09 Loop time of 19.5627 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.118 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 6.39 Neigh | 16.516 | 16.516 | 16.516 | 0.0 | 84.43 Comm | 0.53058 | 0.53058 | 0.53058 | 0.0 | 2.71 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.2584 | 1.2584 | 1.2584 | 0.0 | 6.43 Other | | 0.006824 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 458.739023666659, Press = 40.5808169750382 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 373.4 | 373.4 | 373.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 337.09213 -4745.3479 0 -4571.1011 0.047096092 3.6886669e+09 121000 267.30681 -4745.5958 0 -4607.4219 0.035028168 4.0001579e+09 Loop time of 23.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 3.620 ns/day, 6.630 hours/ns, 41.896 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3382 | 1.3382 | 1.3382 | 0.0 | 5.61 Neigh | 20.771 | 20.771 | 20.771 | 0.0 | 87.02 Comm | 0.41165 | 0.41165 | 0.41165 | 0.0 | 1.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.3181 | 1.3181 | 1.3181 | 0.0 | 5.52 Other | | 0.02952 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 457.617687804643, Press = 40.2316891895867 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 405.7 | 405.7 | 405.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 267.30681 -4745.5958 0 -4607.4219 0.035028168 4.0001579e+09 122000 315.96668 -4745.4971 0 -4582.1703 0.042097702 4.3334583e+09 Loop time of 20.238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.412 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95083 | 0.95083 | 0.95083 | 0.0 | 4.70 Neigh | 17.664 | 17.664 | 17.664 | 0.0 | 87.28 Comm | 0.41276 | 0.41276 | 0.41276 | 0.0 | 2.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.1913 | 1.1913 | 1.1913 | 0.0 | 5.89 Other | | 0.01878 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 456.508543089919, Press = 39.8884914666933 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 437 | 437 | 437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 315.96668 -4745.4971 0 -4582.1703 0.042097702 4.3334583e+09 123000 403.94546 -4745.2928 0 -4536.4888 0.048488221 4.7029046e+09 Loop time of 20.271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.332 timesteps/s 44.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 5.03 Neigh | 17.71 | 17.71 | 17.71 | 0.0 | 87.37 Comm | 0.55455 | 0.55455 | 0.55455 | 0.0 | 2.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.96664 | 0.96664 | 0.96664 | 0.0 | 4.77 Other | | 0.02076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 455.497058672332, Press = 39.551085873122 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 472.8 | 472.8 | 472.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 403.94546 -4745.2928 0 -4536.4888 0.048488221 4.7029046e+09 124000 344.4267 -4745.2585 0 -4567.2205 0.037303906 5.1104651e+09 Loop time of 24.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.733 hours/ns, 41.257 timesteps/s 40.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 4.82 Neigh | 21.387 | 21.387 | 21.387 | 0.0 | 88.24 Comm | 0.56382 | 0.56382 | 0.56382 | 0.0 | 2.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.1101 | 1.1101 | 1.1101 | 0.0 | 4.58 Other | | 0.007557 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 454.516741758703, Press = 39.219321017734 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 513.5 | 513.5 | 513.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 344.4267 -4745.2585 0 -4567.2205 0.037303906 5.1104651e+09 125000 274.6384 -4745.5569 0 -4603.5932 0.02742837 5.5430032e+09 Loop time of 24.2761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.743 hours/ns, 41.193 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 4.49 Neigh | 21.849 | 21.849 | 21.849 | 0.0 | 90.00 Comm | 0.36823 | 0.36823 | 0.36823 | 0.0 | 1.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.96061 | 0.96061 | 0.96061 | 0.0 | 3.96 Other | | 0.007666 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 453.475525491031, Press = 38.8930482179169 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 556.5 | 556.5 | 556.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 274.6384 -4745.5569 0 -4603.5932 0.02742837 5.5430032e+09 126000 311.76747 -4745.2427 0 -4584.0866 0.027641484 6.0065119e+09 Loop time of 23.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.702 ns/day, 6.483 hours/ns, 42.846 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95144 | 0.95144 | 0.95144 | 0.0 | 4.08 Neigh | 20.802 | 20.802 | 20.802 | 0.0 | 89.13 Comm | 0.79603 | 0.79603 | 0.79603 | 0.0 | 3.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.78239 | 0.78239 | 0.78239 | 0.0 | 3.35 Other | | 0.007179 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 452.438580928295, Press = 38.572141265707 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 601.9 | 601.9 | 601.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 311.76747 -4745.2427 0 -4584.0866 0.027641484 6.0065119e+09 127000 394.46061 -4745.0277 0 -4541.1266 0.032236859 6.5187381e+09 Loop time of 22.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.934 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80264 | 0.80264 | 0.80264 | 0.0 | 3.61 Neigh | 20.002 | 20.002 | 20.002 | 0.0 | 89.88 Comm | 0.7143 | 0.7143 | 0.7143 | 0.0 | 3.21 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.70341 | 0.70341 | 0.70341 | 0.0 | 3.16 Other | | 0.03253 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 451.486063015729, Press = 38.256476661498 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 653.1 | 653.1 | 653.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 394.46061 -4745.0277 0 -4541.1266 0.032236859 6.5187381e+09 128000 350.225 -4745.3446 0 -4564.3093 0.02848503 7.0823533e+09 Loop time of 33.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.333 hours/ns, 29.763 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94366 | 0.94366 | 0.94366 | 0.0 | 2.81 Neigh | 30.246 | 30.246 | 30.246 | 0.0 | 90.02 Comm | 1.1359 | 1.1359 | 1.1359 | 0.0 | 3.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 1.2111 | 1.2111 | 1.2111 | 0.0 | 3.60 Other | | 0.06255 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 450.568735726317, Press = 37.9459228577362 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 703.6 | 703.6 | 703.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 350.225 -4745.3446 0 -4564.3093 0.02848503 7.0823533e+09 129000 280.50488 -4745.3142 0 -4600.318 0.02008213 7.6831304e+09 Loop time of 31.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 2.721 ns/day, 8.819 hours/ns, 31.499 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 3.18 Neigh | 28.678 | 28.678 | 28.678 | 0.0 | 90.33 Comm | 1.1685 | 1.1685 | 1.1685 | 0.0 | 3.68 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.88491 | 0.88491 | 0.88491 | 0.0 | 2.79 Other | | 0.007653 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 449.599426114224, Press = 37.6403515068626 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 764.3 | 764.3 | 764.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 280.50488 -4745.3142 0 -4600.318 0.02008213 7.6831304e+09 130000 309.36506 -4745.2025 0 -4585.2882 0.020254055 8.3259329e+09 Loop time of 39.2082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.891 hours/ns, 25.505 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99948 | 0.99948 | 0.99948 | 0.0 | 2.55 Neigh | 36.762 | 36.762 | 36.762 | 0.0 | 93.76 Comm | 0.4644 | 0.4644 | 0.4644 | 0.0 | 1.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.95955 | 0.95955 | 0.95955 | 0.0 | 2.45 Other | | 0.023 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 448.628599881826, Press = 37.33964919659 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 828.5 | 828.5 | 828.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 309.36506 -4745.2025 0 -4585.2882 0.020254055 8.3259329e+09 131000 387.22213 -4745.286 0 -4545.1265 0.023877523 9.0338848e+09 Loop time of 38.9011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.706 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81037 | 0.81037 | 0.81037 | 0.0 | 2.08 Neigh | 36.522 | 36.522 | 36.522 | 0.0 | 93.88 Comm | 0.79382 | 0.79382 | 0.79382 | 0.0 | 2.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.76651 | 0.76651 | 0.76651 | 0.0 | 1.97 Other | | 0.008647 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 447.7304403846, Press = 37.0437056774876 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 896.2 | 896.2 | 896.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 387.22213 -4745.286 0 -4545.1265 0.023877523 9.0338848e+09 132000 352.92424 -4744.787 0 -4562.3564 0.018977574 9.8159387e+09 Loop time of 34.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.645 hours/ns, 28.802 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72138 | 0.72138 | 0.72138 | 0.0 | 2.08 Neigh | 32.705 | 32.705 | 32.705 | 0.0 | 94.19 Comm | 0.51895 | 0.51895 | 0.51895 | 0.0 | 1.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.76607 | 0.76607 | 0.76607 | 0.0 | 2.21 Other | | 0.009285 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 446.869464253596, Press = 36.7524073114705 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 976.7 | 976.7 | 976.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 352.92424 -4744.787 0 -4562.3564 0.018977574 9.8159387e+09 133000 286.92166 -4745.344 0 -4597.031 0.014624502 1.0650378e+10 Loop time of 37.283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.356 hours/ns, 26.822 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79196 | 0.79196 | 0.79196 | 0.0 | 2.12 Neigh | 34.725 | 34.725 | 34.725 | 0.0 | 93.14 Comm | 0.98291 | 0.98291 | 0.98291 | 0.0 | 2.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.77257 | 0.77257 | 0.77257 | 0.0 | 2.07 Other | | 0.01008 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4679 Ave neighs/atom = 1.16975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 445.964900633639, Press = 36.4656418553847 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1057 | 1057 | 1057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 286.92166 -4745.344 0 -4597.031 0.014624502 1.0650378e+10 134000 307.64395 -4745.132 0 -4586.1074 0.015141481 1.1542167e+10 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66466 | 0.66466 | 0.66466 | 0.0 | 3.27 Neigh | 17.852 | 17.852 | 17.852 | 0.0 | 87.91 Comm | 0.89953 | 0.89953 | 0.89953 | 0.0 | 4.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.8829 | 0.8829 | 0.8829 | 0.0 | 4.35 Other | | 0.008399 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4307 ave 4307 max 4307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4307 Ave neighs/atom = 1.07675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 430.031023958569, Press = 34.9249641757718 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 618.7 | 618.7 | 618.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 173.62832 -4416.635 0 -4326.8845 0.015882748 6.1886338e+09 135000 271.40902 -4416.644 0 -4276.3496 0.022141303 6.6846977e+09 Loop time of 24.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 3.479 ns/day, 6.899 hours/ns, 40.264 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61414 | 0.61414 | 0.61414 | 0.0 | 2.47 Neigh | 22.509 | 22.509 | 22.509 | 0.0 | 90.63 Comm | 0.68668 | 0.68668 | 0.68668 | 0.0 | 2.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.0179 | 1.0179 | 1.0179 | 0.0 | 4.10 Other | | 0.008183 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 429.052653352977, Press = 34.6567169027044 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 667.3 | 667.3 | 667.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 271.40902 -4416.644 0 -4276.3496 0.022141303 6.6846977e+09 136000 490.73269 -4416.6392 0 -4162.9739 0.037192322 7.2476562e+09 Loop time of 27.1386 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.539 hours/ns, 36.848 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76184 | 0.76184 | 0.76184 | 0.0 | 2.81 Neigh | 24.627 | 24.627 | 24.627 | 0.0 | 90.74 Comm | 0.73285 | 0.73285 | 0.73285 | 0.0 | 2.70 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.99263 | 0.99263 | 0.99263 | 0.0 | 3.66 Other | | 0.02477 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 428.233139911232, Press = 34.3925577651051 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 722.2 | 722.2 | 722.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 490.73269 -4416.6392 0 -4162.9739 0.037192322 7.2476562e+09 137000 347.30832 -4416.6374 0 -4237.1098 0.024580501 7.883904e+09 Loop time of 38.0479 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.283 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92826 | 0.92826 | 0.92826 | 0.0 | 2.44 Neigh | 35.429 | 35.429 | 35.429 | 0.0 | 93.12 Comm | 0.44716 | 0.44716 | 0.44716 | 0.0 | 1.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.2356 | 1.2356 | 1.2356 | 0.0 | 3.25 Other | | 0.008235 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 427.463684993236, Press = 34.1323856374203 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 784 | 784 | 784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 347.30832 -4416.6374 0 -4237.1098 0.024580501 7.883904e+09 138000 196.11692 -4416.6352 0 -4315.2601 0.012766229 8.541141e+09 Loop time of 40.7007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.570 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2438 | 1.2438 | 1.2438 | 0.0 | 3.06 Neigh | 37.462 | 37.462 | 37.462 | 0.0 | 92.04 Comm | 1.0655 | 1.0655 | 1.0655 | 0.0 | 2.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.88891 | 0.88891 | 0.88891 | 0.0 | 2.18 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 426.555302238089, Press = 33.8760989980933 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 849.3 | 849.3 | 849.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 196.11692 -4416.6352 0 -4315.2601 0.012766229 8.541141e+09 139000 225.85712 -4416.6317 0 -4299.8836 0.013258604 9.2299864e+09 Loop time of 31.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.871 hours/ns, 31.312 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65326 | 0.65326 | 0.65326 | 0.0 | 2.05 Neigh | 29.622 | 29.622 | 29.622 | 0.0 | 92.75 Comm | 0.7136 | 0.7136 | 0.7136 | 0.0 | 2.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.938 | 0.938 | 0.938 | 0.0 | 2.94 Other | | 0.009765 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 425.620620660695, Press = 33.6236204375315 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 918.1 | 918.1 | 918.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 225.85712 -4416.6317 0 -4299.8836 0.013258604 9.2299864e+09 140000 418.41744 -4416.6247 0 -4200.34 0.022930474 9.9956114e+09 Loop time of 34.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.052 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63714 | 0.63714 | 0.63714 | 0.0 | 1.85 Neigh | 32.204 | 32.204 | 32.204 | 0.0 | 93.56 Comm | 0.69366 | 0.69366 | 0.69366 | 0.0 | 2.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.87589 | 0.87589 | 0.87589 | 0.0 | 2.54 Other | | 0.00984 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 424.793602058821, Press = 33.3748743862239 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 990.5 | 990.5 | 990.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 418.41744 -4416.6247 0 -4200.34 0.022930474 9.9956114e+09 141000 412.10978 -4416.6203 0 -4203.596 0.020697838 1.0871323e+10 Loop time of 39.5412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.290 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75618 | 0.75618 | 0.75618 | 0.0 | 1.91 Neigh | 36.697 | 36.697 | 36.697 | 0.0 | 92.81 Comm | 1.1162 | 1.1162 | 1.1162 | 0.0 | 2.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.96193 | 0.96193 | 0.96193 | 0.0 | 2.43 Other | | 0.009361 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 424.080632317285, Press = 33.1297784695528 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1072 | 1072 | 1072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 412.10978 -4416.6203 0 -4203.596 0.020697838 1.0871323e+10 142000 230.31048 -4416.6363 0 -4297.5862 0.011023267 1.1798408e+10 Loop time of 39.6289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.008 hours/ns, 25.234 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65414 | 0.65414 | 0.65414 | 0.0 | 1.65 Neigh | 37.345 | 37.345 | 37.345 | 0.0 | 94.24 Comm | 0.74104 | 0.74104 | 0.74104 | 0.0 | 1.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.87932 | 0.87932 | 0.87932 | 0.0 | 2.22 Other | | 0.009605 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 49 ave 49 max 49 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 423.265032826025, Press = 32.8882426890447 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1167 | 1167 | 1167 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 230.31048 -4416.6363 0 -4297.5862 0.011023267 1.1798408e+10 143000 212.57232 -4416.6474 0 -4306.7664 0.0091677725 1.2761474e+10 Loop time of 40.244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.179 hours/ns, 24.848 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65387 | 0.65387 | 0.65387 | 0.0 | 1.62 Neigh | 38.16 | 38.16 | 38.16 | 0.0 | 94.82 Comm | 0.64784 | 0.64784 | 0.64784 | 0.0 | 1.61 Output | 0.012324 | 0.012324 | 0.012324 | 0.0 | 0.03 Modify | 0.76011 | 0.76011 | 0.76011 | 0.0 | 1.89 Other | | 0.01001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 422.386520624816, Press = 32.6501931338221 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1263 | 1263 | 1263 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 212.57232 -4416.6474 0 -4306.7664 0.0091677725 1.2761474e+10 144000 358.95489 -4416.6337 0 -4231.0859 0.014314973 1.3813057e+10 Loop time of 38.3702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.658 hours/ns, 26.062 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 1.59 Neigh | 35.755 | 35.755 | 35.755 | 0.0 | 93.19 Comm | 1.2189 | 1.2189 | 1.2189 | 0.0 | 3.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.7777 | 0.7777 | 0.7777 | 0.0 | 2.03 Other | | 0.00856 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4305 Ave neighs/atom = 1.07625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 421.574894663704, Press = 32.4155609410424 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1364 | 1364 | 1364 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 358.95489 -4416.6337 0 -4231.0859 0.014314973 1.3813057e+10 145000 437.92924 -4416.6126 0 -4190.242 0.016139644 1.5013084e+10 Loop time of 43.0317 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.953 hours/ns, 23.239 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------------------------------------------- Pair | 0.60751 | 0.60751 | 0.60751 | 0.0 | 1.65 Neigh | 34.664 | 34.664 | 34.664 | 0.0 | 94.32 Comm | 0.88903 | 0.88903 | 0.88903 | 0.0 | 2.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.58279 | 0.58279 | 0.58279 | 0.0 | 1.59 Other | | 0.00863 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4883 ave 4883 max 4883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4883 Ave neighs/atom = 1.22075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 394.389724695667, Press = 23.2724885688217 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1324 | 1324 | 1324 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 296.18344 -4816.908 0 -4663.8074 0.01224562 1.3427082e+10 146000 193.32983 -4816.9798 0 -4717.0454 0.0071065313 1.4537504e+10 Loop time of 42.0326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.676 hours/ns, 23.791 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72151 | 0.72151 | 0.72151 | 0.0 | 1.72 Neigh | 39.471 | 39.471 | 39.471 | 0.0 | 93.91 Comm | 1.0442 | 1.0442 | 1.0442 | 0.0 | 2.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.76701 | 0.76701 | 0.76701 | 0.0 | 1.82 Other | | 0.02837 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4883 ave 4883 max 4883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4883 Ave neighs/atom = 1.22075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 393.623101564968, Press = 23.1076325718263 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1434 | 1434 | 1434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 193.32983 -4816.9798 0 -4717.0454 0.0071065313 1.4537504e+10 147000 246.713 -4817.0946 0 -4689.5659 0.0087906184 1.5714384e+10 Loop time of 43.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.953 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6391 | 0.6391 | 0.6391 | 0.0 | 1.47 Neigh | 41.349 | 41.349 | 41.349 | 0.0 | 94.91 Comm | 0.72882 | 0.72882 | 0.72882 | 0.0 | 1.67 Output | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.00 Modify | 0.83109 | 0.83109 | 0.83109 | 0.0 | 1.91 Other | | 0.01829 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4883 ave 4883 max 4883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4883 Ave neighs/atom = 1.22075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 392.853418355271, Press = 22.9450903745033 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1550 | 1550 | 1550 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 246.713 -4817.0946 0 -4689.5659 0.0087906184 1.5714384e+10 148000 403.83651 -4816.9913 0 -4608.2437 0.01300197 1.7030038e+10 Loop time of 37.8471 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.422 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53418 | 0.53418 | 0.53418 | 0.0 | 1.41 Neigh | 35.977 | 35.977 | 35.977 | 0.0 | 95.06 Comm | 0.68549 | 0.68549 | 0.68549 | 0.0 | 1.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64391 | 0.64391 | 0.64391 | 0.0 | 1.70 Other | | 0.006827 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4883 ave 4883 max 4883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4883 Ave neighs/atom = 1.22075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 392.185547059081, Press = 22.7848171817292 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1679 | 1679 | 1679 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 403.83651 -4816.9913 0 -4608.2437 0.01300197 1.7030038e+10 149000 333.48623 -4816.97 0 -4644.5872 0.010151758 1.8510575e+10 Loop time of 40.9857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.108 ns/day, 11.385 hours/ns, 24.399 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 1.49 Neigh | 38.981 | 38.981 | 38.981 | 0.0 | 95.11 Comm | 0.75231 | 0.75231 | 0.75231 | 0.0 | 1.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.63601 | 0.63601 | 0.63601 | 0.0 | 1.55 Other | | 0.007159 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4883 ave 4883 max 4883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4883 Ave neighs/atom = 1.22075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 391.570533732845, Press = 22.6267644380905 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1822 | 1822 | 1822 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 333.48623 -4816.97 0 -4644.5872 0.010151758 1.8510575e+10 150000 210.18733 -4817.0548 0 -4708.4066 0.005830206 2.0064202e+10 Loop time of 43.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.064 hours/ns, 23.026 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57658 | 0.57658 | 0.57658 | 0.0 | 1.33 Neigh | 41.374 | 41.374 | 41.374 | 0.0 | 95.27 Comm | 0.90378 | 0.90378 | 0.90378 | 0.0 | 2.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.56849 | 0.56849 | 0.56849 | 0.0 | 1.31 Other | | 0.006965 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4883 ave 4883 max 4883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4883 Ave neighs/atom = 1.22075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 390.865281972174, Press = 22.4708824038305 Setting up Verlet run ... Unit style : metal Current step : 1ep : 0.001 Per MPI rank memory allocation (min/avg/max) = 1885 | 1885 | 1885 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 331.00416 -4850.4328 0 -4679.3331 0.0091912023 1.9145378e+10 151000 212.16407 -4850.4749 0 -4740.8049 0.0056696217 2.0757778e+10 Loop time of 45.604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.668 hours/ns, 21.928 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53409 | 0.53409 | 0.53409 | 0.0 | 1.17 Neigh | 43.396 | 43.396 | 43.396 | 0.0 | 95.16 Comm | 0.96191 | 0.96191 | 0.96191 | 0.0 | 2.11 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.70416 | 0.70416 | 0.70416 | 0.0 | 1.54 Other | | 0.007109 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 378.549182991111, Press = 37.9256358208143 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2039 | 2039 | 2039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 212.16407 -4850.4749 0 -4740.8049 0.0056696217 2.0757778e+10 152000 185.48351 -4850.4967 0 -4754.6181 0.0044550133 2.2438974e+10 Loop time of 40.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.201 hours/ns, 24.800 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50214 | 0.50214 | 0.50214 | 0.0 | 1.25 Neigh | 38.396 | 38.396 | 38.396 | 0.0 | 95.22 Comm | 0.84755 | 0.84755 | 0.84755 | 0.0 | 2.10 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.57144 | 0.57144 | 0.57144 | 0.0 | 1.42 Other | | 0.006045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 377.648615964325, Press = 37.6678564690065 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2202 | 2202 | 2202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 185.48351 -4850.4967 0 -4754.6181 0.0044550133 2.2438974e+10 153000 274.39753 -4850.4803 0 -4708.6411 0.0062046608 2.4259755e+10 Loop time of 46.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.938 hours/ns, 21.470 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59279 | 0.59279 | 0.59279 | 0.0 | 1.27 Neigh | 44.425 | 44.425 | 44.425 | 0.0 | 95.38 Comm | 0.86494 | 0.86494 | 0.86494 | 0.0 | 1.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.68821 | 0.68821 | 0.68821 | 0.0 | 1.48 Other | | 0.006201 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 376.787247597984, Press = 37.4135556373218 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2380 | 2380 | 2380 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 274.39753 -4850.4803 0 -4708.6411 0.0062046608 2.4259755e+10 154000 331.79439 -4850.4836 0 -4678.9753 0.0069942751 2.6312894e+10 Loop time of 43.8408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.178 hours/ns, 22.810 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45845 | 0.45845 | 0.45845 | 0.0 | 1.05 Neigh | 41.874 | 41.874 | 41.874 | 0.0 | 95.51 Comm | 0.89018 | 0.89018 | 0.89018 | 0.0 | 2.03 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.61255 | 0.61255 | 0.61255 | 0.0 | 1.40 Other | | 0.00589 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 376.007348616742, Press = 37.1626644552661 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2578 | 2578 | 2578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 331.79439 -4850.4836 0 -4678.9753 0.0069942751 2.6312894e+10 155000 227.02677 -4850.4823 0 -4733.1296 0.0043775905 2.8541914e+10 Loop time of 52.6883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.980 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52002 | 0.52002 | 0.52002 | 0.0 | 0.99 Neigh | 50.078 | 50.078 | 50.078 | 0.0 | 95.04 Comm | 1.4678 | 1.4678 | 1.4678 | 0.0 | 2.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.61695 | 0.61695 | 0.61695 | 0.0 | 1.17 Other | | 0.005989 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 375.207328921438, Press = 36.9151127159786 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2795 | 2795 | 2795 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 227.02677 -4850.4823 0 -4733.1296 0.0043775905 2.8541914e+10 156000 188.67617 -4850.4542 0 -4752.9253 0.0034258218 3.08682e+10 Loop time of 87.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.210 hours/ns, 11.474 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75958 | 0.75958 | 0.75958 | 0.0 | 0.87 Neigh | 82.185 | 82.185 | 82.185 | 0.0 | 94.30 Comm | 3.1981 | 3.1981 | 3.1981 | 0.0 | 3.67 Output | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.00 Modify | 1.0051 | 1.0051 | 1.0051 | 0.0 | 1.15 Other | | 0.007096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 374.359078321125, Press = 36.6708339667456 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3024 | 3024 | 3024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 188.67617 -4850.4542 0 -4752.9253 0.0034258218 3.08682e+10 157000 261.34603 -4850.4963 0 -4715.4036 0.0042983753 3.3380428e+10 Loop time of 82.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.914 hours/ns, 12.122 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75614 | 0.75614 | 0.75614 | 0.0 | 0.92 Neigh | 79.676 | 79.676 | 79.676 | 0.0 | 96.59 Comm | 1.3219 | 1.3219 | 1.3219 | 0.0 | 1.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.73163 | 0.73163 | 0.73163 | 0.0 | 0.89 Other | | 0.005596 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 373.537974340447, Press = 36.4297652966585 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3265 | 3265 | 3265 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 261.34603 -4850.4963 0 -4715.4036 0.0042983753 3.3380428e+10 158000 327.41399 -4850.4964 0 -4681.2524 0.0050180587 3.6193152e+10 Loop time of 77.423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.506 hours/ns, 12.916 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61001 | 0.61001 | 0.61001 | 0.0 | 0.79 Neigh | 74.535 | 74.535 | 74.535 | 0.0 | 96.27 Comm | 1.4657 | 1.4657 | 1.4657 | 0.0 | 1.89 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.80671 | 0.80671 | 0.80671 | 0.0 | 1.04 Other | | 0.00555 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4948 ave 4948 max 4948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4948 Ave neighs/atom = 1.237 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 372.791125838012, Press = 36.1918445733644 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3540 | 3540 | 3540 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 327.41399 -4850.4964 0 -4681.2524 0.0050180587 3.6193152e+10 159000 238.27335 -4850.4881 0 -4727.3219 0.0034063626 3.9266018e+10 Loop time of 62.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.246 hours/ns, 16.107 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48621 | 0.48621 | 0.48621 | 0.0 | 0.78 Neigh | 59.818 | 59.818 | 59.818 | 0.0 | 96.35 Comm | 1.1938 | 1.1938 | 1.1938 | 0.0 | 1.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.58158 | 0.58158 | 0.58158 | 0.0 | 0.94 Other | | 0.005662 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4947 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4947 Ave neighs/atom = 1.23675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 372.037565388118, Press = 35.9570094639723 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3831 | 3831 | 3831 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 238.27335 -4850.4881 0 -4727.3219 0.0034063626 3.9266018e+10 160000 193.25588 -4850.5125 0 -4750.6163 0.0024923075 4.2486111e+10 Loop time of 61.2862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.024 hours/ns, 16.317 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44424 | 0.44424 | 0.44424 | 0.0 | 0.72 Neigh | 58.886 | 58.886 | 58.886 | 0.0 | 96.08 Comm | 1.4173 | 1.4173 | 1.4173 | 0.0 | 2.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.53399 | 0.53399 | 0.53399 | 0.0 | 0.87 Other | | 0.005121 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4947 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4947 Ave neighs/atom = 1.23675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 371.237370466485, Press = 35.7251999142593 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4149 | 4149 | 4149 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 193.25588 -4850.5125 0 -4750.6163 0.0024923075 4.2486111e+10 161000 253.0471 -4850.4653 0 -4719.6624 0.0029654032 4.5945696e+10 Loop time of 73.235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.343 hours/ns, 13.655 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47508 | 0.47508 | 0.47508 | 0.0 | 0.65 Neigh | 70.085 | 70.085 | 70.085 | 0.0 | 95.70 Comm | 2.0739 | 2.0739 | 2.0739 | 0.0 | 2.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.59585 | 0.59585 | 0.59585 | 0.0 | 0.81 Other | | 0.005362 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4947 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4947 Ave neighs/atom = 1.23675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 370.455708062515, Press = 35.4963588274614 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4484 | 4484 | 4484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 253.0471 -4850.4653 0 -4719.6624 0.0029654032 4.5945696e+10 162000 320.94941 -4850.414 0 -4684.5117 0.0034203482 4.9814818e+10 Loop time of 71.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.081 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44104 | 0.44104 | 0.44104 | 0.0 | 0.62 Neigh | 68.732 | 68.732 | 68.732 | 0.0 | 96.78 Comm | 1.3025 | 1.3025 | 1.3025 | 0.0 | 1.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.53879 | 0.53879 | 0.53879 | 0.0 | 0.76 Other | | 0.005232 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4947 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4947 Ave neighs/atom = 1.23675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 369.740660562329, Press = 35.2704302248599 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4850 | 4850 | 4850 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 320.94941 -4850.414 0 -4684.5117 0.0034203482 4.9814818e+10 163000 246.48533 -4850.4784 0 -4723.0673 0.0024929976 5.4044038e+10 Loop time of 71.3286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.814 hours/ns, 14.020 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40643 | 0.40643 | 0.40643 | 0.0 | 0.57 Neigh | 68.968 | 68.968 | 68.968 | 0.0 | 96.69 Comm | 1.4345 | 1.4345 | 1.4345 | 0.0 | 2.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.51488 | 0.51488 | 0.51488 | 0.0 | 0.72 Other | | 0.004709 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4941 ave 4941 max 4941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4941 Ave neighs/atom = 1.23525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 369.027548399734, Press = 35.0473580960446 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5264 | 5264 | 5264 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 246.48533 -4850.4784 0 -4723.0673 0.0024929976 5.4044038e+10 164000 198.06008 -4850.4547 0 -4748.0752 0.001868128 5.8492417e+10 Loop time of 78.6433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41648 | 0.41648 | 0.41648 | 0.0 | 0.53 Neigh | 75.782 | 75.782 | 75.782 | 0.0 | 96.36 Comm | 1.9144 | 1.9144 | 1.9144 | 0.0 | 2.43 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.52256 | 0.52256 | 0.52256 | 0.0 | 0.66 Other | | 0.007348 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4941 ave 4941 max 4941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4941 Ave neighs/atom = 1.23525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 368.271291949025, Press = 34.8270883403361 Setting up Verlet ru