LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 Created orthogonal box = (0 0 0) to (49.1013 49.1013 49.1013) 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 13 13 13 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) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -8119.9968 0 -7978.8025 1273.962 118380.21 1000 259.60549 -7990.8627 0 -7856.6697 120.59579 121193.83 Loop time of 7.69289 on 1 procs for 1000 steps with 4000 atoms Performance: 11.231 ns/day, 2.137 hours/ns, 129.990 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 | 7.342 | 7.342 | 7.342 | 0.0 | 95.44 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 0.36 Comm | 0.066984 | 0.066984 | 0.066984 | 0.0 | 0.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21405 | 0.21405 | 0.21405 | 0.0 | 2.78 Other | | 0.04193 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149831 ave 149831 max 149831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149831 Ave neighs/atom = 37.4577 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 259.60549 -7990.8627 0 -7856.6697 120.59579 121193.83 2000 276.15864 -8003.5177 0 -7860.7681 218.80797 121009.17 Loop time of 7.59325 on 1 procs for 1000 steps with 4000 atoms Performance: 11.379 ns/day, 2.109 hours/ns, 131.696 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 | 7.21 | 7.21 | 7.21 | 0.0 | 94.95 Neigh | 0.064837 | 0.064837 | 0.064837 | 0.0 | 0.85 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26334 | 0.26334 | 0.26334 | 0.0 | 3.47 Other | | 0.01698 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149552 ave 149552 max 149552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149552 Ave neighs/atom = 37.388 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 276.15864 -8003.5177 0 -7860.7681 218.80797 121009.17 3000 268.16235 -8002.8325 0 -7864.2163 352.41166 120985.18 Loop time of 7.69919 on 1 procs for 1000 steps with 4000 atoms Performance: 11.222 ns/day, 2.139 hours/ns, 129.884 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 | 7.2737 | 7.2737 | 7.2737 | 0.0 | 94.47 Neigh | 0.039591 | 0.039591 | 0.039591 | 0.0 | 0.51 Comm | 0.067346 | 0.067346 | 0.067346 | 0.0 | 0.87 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.30116 | 0.30116 | 0.30116 | 0.0 | 3.91 Other | | 0.01736 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149668 ave 149668 max 149668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149668 Ave neighs/atom = 37.417 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 268.16235 -8002.8325 0 -7864.2163 352.41166 120985.18 4000 275.38431 -7999.4925 0 -7857.1432 255.92944 121048.41 Loop time of 7.57946 on 1 procs for 1000 steps with 4000 atoms Performance: 11.399 ns/day, 2.105 hours/ns, 131.936 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 | 7.1609 | 7.1609 | 7.1609 | 0.0 | 94.48 Neigh | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.56 Comm | 0.098608 | 0.098608 | 0.098608 | 0.0 | 1.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2602 | 0.2602 | 0.2602 | 0.0 | 3.43 Other | | 0.01726 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149529 ave 149529 max 149529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149529 Ave neighs/atom = 37.3822 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 275.38431 -7999.4925 0 -7857.1432 255.92944 121048.41 5000 268.5955 -7999.3342 0 -7860.4942 -9.6855469 121090.4 Loop time of 7.72067 on 1 procs for 1000 steps with 4000 atoms Performance: 11.191 ns/day, 2.145 hours/ns, 129.522 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 | 7.3722 | 7.3722 | 7.3722 | 0.0 | 95.49 Neigh | 0.032806 | 0.032806 | 0.032806 | 0.0 | 0.42 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 0.34 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.27159 | 0.27159 | 0.27159 | 0.0 | 3.52 Other | | 0.01744 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149724 ave 149724 max 149724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149724 Ave neighs/atom = 37.431 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.634810938391, Press = 329.254487877539 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 268.5955 -7999.3342 0 -7860.4942 -9.6855469 121090.4 6000 272.59979 -7999.6722 0 -7858.7622 -233.93853 121140.81 Loop time of 7.69695 on 1 procs for 1000 steps with 4000 atoms Performance: 11.225 ns/day, 2.138 hours/ns, 129.922 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 | 7.2173 | 7.2173 | 7.2173 | 0.0 | 93.77 Neigh | 0.058158 | 0.058158 | 0.058158 | 0.0 | 0.76 Comm | 0.054188 | 0.054188 | 0.054188 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29424 | 0.29424 | 0.29424 | 0.0 | 3.82 Other | | 0.07304 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149860 ave 149860 max 149860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149860 Ave neighs/atom = 37.465 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.990016618734, Press = 28.4349680568362 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 272.59979 -7999.6722 0 -7858.7622 -233.93853 121140.81 7000 280.74327 -8001.7953 0 -7856.6759 -74.451739 121091.49 Loop time of 7.71917 on 1 procs for 1000 steps with 4000 atoms Performance: 11.193 ns/day, 2.144 hours/ns, 129.548 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 | 7.3015 | 7.3015 | 7.3015 | 0.0 | 94.59 Neigh | 0.069925 | 0.069925 | 0.069925 | 0.0 | 0.91 Comm | 0.042555 | 0.042555 | 0.042555 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28781 | 0.28781 | 0.28781 | 0.0 | 3.73 Other | | 0.01734 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149934 ave 149934 max 149934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149934 Ave neighs/atom = 37.4835 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.253296936542, Press = 9.86259538155734 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 280.74327 -8001.7953 0 -7856.6759 -74.451739 121091.49 8000 276.73498 -8000.5848 0 -7857.5373 -732.50363 121249.33 Loop time of 7.52647 on 1 procs for 1000 steps with 4000 atoms Performance: 11.479 ns/day, 2.091 hours/ns, 132.864 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 | 7.1604 | 7.1604 | 7.1604 | 0.0 | 95.14 Neigh | 0.057504 | 0.057504 | 0.057504 | 0.0 | 0.76 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24901 | 0.24901 | 0.24901 | 0.0 | 3.31 Other | | 0.03358 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149585 ave 149585 max 149585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149585 Ave neighs/atom = 37.3963 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.934525928449, Press = 6.31725443968544 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 276.73498 -8000.5848 0 -7857.5373 -732.50363 121249.33 9000 269.91975 -8000.7292 0 -7861.2046 -511.76739 121186.31 Loop time of 7.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 11.304 ns/day, 2.123 hours/ns, 130.828 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 | 7.2145 | 7.2145 | 7.2145 | 0.0 | 94.39 Neigh | 0.02483 | 0.02483 | 0.02483 | 0.0 | 0.32 Comm | 0.050655 | 0.050655 | 0.050655 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33623 | 0.33623 | 0.33623 | 0.0 | 4.40 Other | | 0.0174 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149689 ave 149689 max 149689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149689 Ave neighs/atom = 37.4222 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.139949252687, Press = 3.32357094731956 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 269.91975 -8000.7292 0 -7861.2046 -511.76739 121186.31 10000 272.86175 -8001.6219 0 -7860.5766 -236.72943 121126.93 Loop time of 7.6218 on 1 procs for 1000 steps with 4000 atoms Performance: 11.336 ns/day, 2.117 hours/ns, 131.203 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 | 7.134 | 7.134 | 7.134 | 0.0 | 93.60 Neigh | 0.051172 | 0.051172 | 0.051172 | 0.0 | 0.67 Comm | 0.070317 | 0.070317 | 0.070317 | 0.0 | 0.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3332 | 0.3332 | 0.3332 | 0.0 | 4.37 Other | | 0.03304 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149531 ave 149531 max 149531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149531 Ave neighs/atom = 37.3828 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.408144961616, Press = 2.96993538858755 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 272.86175 -8001.6219 0 -7860.5766 -236.72943 121126.93 11000 277.03381 -8000.7947 0 -7857.5928 -300.80663 121168.17 Loop time of 7.66007 on 1 procs for 1000 steps with 4000 atoms Performance: 11.279 ns/day, 2.128 hours/ns, 130.547 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 | 7.268 | 7.268 | 7.268 | 0.0 | 94.88 Neigh | 0.065756 | 0.065756 | 0.065756 | 0.0 | 0.86 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26735 | 0.26735 | 0.26735 | 0.0 | 3.49 Other | | 0.03289 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149647 ave 149647 max 149647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149647 Ave neighs/atom = 37.4117 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.45671170786, Press = 1.62177838860037 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 277.03381 -8000.7947 0 -7857.5928 -300.80663 121168.17 12000 276.46371 -7999.7558 0 -7856.8486 -53.834688 121115.44 Loop time of 7.63953 on 1 procs for 1000 steps with 4000 atoms Performance: 11.310 ns/day, 2.122 hours/ns, 130.898 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 | 7.2089 | 7.2089 | 7.2089 | 0.0 | 94.36 Neigh | 0.054828 | 0.054828 | 0.054828 | 0.0 | 0.72 Comm | 0.054625 | 0.054625 | 0.054625 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28809 | 0.28809 | 0.28809 | 0.0 | 3.77 Other | | 0.03307 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149174 ave 149174 max 149174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149174 Ave neighs/atom = 37.2935 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.590293971718, Press = 2.53941289906137 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 276.46371 -7999.7558 0 -7856.8486 -53.834688 121115.44 13000 274.07602 -8001.1484 0 -7859.4754 -274.86065 121136.01 Loop time of 7.64972 on 1 procs for 1000 steps with 4000 atoms Performance: 11.295 ns/day, 2.125 hours/ns, 130.724 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 | 7.2321 | 7.2321 | 7.2321 | 0.0 | 94.54 Neigh | 0.061376 | 0.061376 | 0.061376 | 0.0 | 0.80 Comm | 0.041902 | 0.041902 | 0.041902 | 0.0 | 0.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.2817 | 0.2817 | 0.2817 | 0.0 | 3.68 Other | | 0.03267 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149562 ave 149562 max 149562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149562 Ave neighs/atom = 37.3905 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.49270389323, Press = 1.61232440739619 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 274.07602 -8001.1484 0 -7859.4754 -274.86065 121136.01 14000 274.56436 -8000.3905 0 -7858.465 -273.12794 121135.04 Loop time of 7.70635 on 1 procs for 1000 steps with 4000 atoms Performance: 11.212 ns/day, 2.141 hours/ns, 129.763 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 | 7.298 | 7.298 | 7.298 | 0.0 | 94.70 Neigh | 0.038058 | 0.038058 | 0.038058 | 0.0 | 0.49 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2659 | 0.2659 | 0.2659 | 0.0 | 3.45 Other | | 0.07798 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149676 ave 149676 max 149676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149676 Ave neighs/atom = 37.419 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.60613146794, Press = 0.68066198335885 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 274.56436 -8000.3905 0 -7858.465 -273.12794 121135.04 15000 277.57573 -8001.0226 0 -7857.5405 -68.428348 121092.2 Loop time of 7.68149 on 1 procs for 1000 steps with 4000 atoms Performance: 11.248 ns/day, 2.134 hours/ns, 130.183 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 | 7.2172 | 7.2172 | 7.2172 | 0.0 | 93.96 Neigh | 0.050468 | 0.050468 | 0.050468 | 0.0 | 0.66 Comm | 0.08588 | 0.08588 | 0.08588 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29496 | 0.29496 | 0.29496 | 0.0 | 3.84 Other | | 0.03294 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5794 ave 5794 max 5794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149728 ave 149728 max 149728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149728 Ave neighs/atom = 37.432 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.464417579804, Press = 0.719492437517385 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 277.57573 -8001.0226 0 -7857.5405 -68.428348 121092.2 16000 266.82636 -8001.1388 0 -7863.2132 32.091686 121067.58 Loop time of 7.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 11.705 ns/day, 2.050 hours/ns, 135.479 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 | 7.0028 | 7.0028 | 7.0028 | 0.0 | 94.87 Neigh | 0.055215 | 0.055215 | 0.055215 | 0.0 | 0.75 Comm | 0.040799 | 0.040799 | 0.040799 | 0.0 | 0.55 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25359 | 0.25359 | 0.25359 | 0.0 | 3.44 Other | | 0.02873 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149827 ave 149827 max 149827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149827 Ave neighs/atom = 37.4567 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.397472889055, Press = -0.785158795516638 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 266.82636 -8001.1388 0 -7863.2132 32.091686 121067.58 17000 274.18569 -8001.9541 0 -7860.2244 415.23638 120994.44 Loop time of 5.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 16.480 ns/day, 1.456 hours/ns, 190.745 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 | 4.9537 | 4.9537 | 4.9537 | 0.0 | 94.49 Neigh | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.49 Comm | 0.053066 | 0.053066 | 0.053066 | 0.0 | 1.01 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.19322 | 0.19322 | 0.19322 | 0.0 | 3.69 Other | | 0.01671 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149309 ave 149309 max 149309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149309 Ave neighs/atom = 37.3272 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.469101186577, Press = -0.774581117441544 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 274.18569 -8001.9541 0 -7860.2244 415.23638 120994.44 18000 277.5656 -8001.4659 0 -7857.9891 375.24182 120988.87 Loop time of 4.70007 on 1 procs for 1000 steps with 4000 atoms Performance: 18.383 ns/day, 1.306 hours/ns, 212.763 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4256 | 4.4256 | 4.4256 | 0.0 | 94.16 Neigh | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.44 Comm | 0.047235 | 0.047235 | 0.047235 | 0.0 | 1.00 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17771 | 0.17771 | 0.17771 | 0.0 | 3.78 Other | | 0.02859 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149575 ave 149575 max 149575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149575 Ave neighs/atom = 37.3937 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.529189398422, Press = 0.130459312779502 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 277.5656 -8001.4659 0 -7857.9891 375.24182 120988.87 19000 270.89619 -8000.6536 0 -7860.6243 660.49258 120945.74 Loop time of 4.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 17.642 ns/day, 1.360 hours/ns, 204.194 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 | 4.6449 | 4.6449 | 4.6449 | 0.0 | 94.85 Neigh | 0.040421 | 0.040421 | 0.040421 | 0.0 | 0.83 Comm | 0.02393 | 0.02393 | 0.02393 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17199 | 0.17199 | 0.17199 | 0.0 | 3.51 Other | | 0.01601 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149406 ave 149406 max 149406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149406 Ave neighs/atom = 37.3515 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.445745179803, Press = 0.840961472708329 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 270.89619 -8000.6536 0 -7860.6243 660.49258 120945.74 20000 274.67712 -8000.7396 0 -7858.7559 715.65549 120935.26 Loop time of 4.98304 on 1 procs for 1000 steps with 4000 atoms Performance: 17.339 ns/day, 1.384 hours/ns, 200.681 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 | 4.7384 | 4.7384 | 4.7384 | 0.0 | 95.09 Neigh | 0.034671 | 0.034671 | 0.034671 | 0.0 | 0.70 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17021 | 0.17021 | 0.17021 | 0.0 | 3.42 Other | | 0.01613 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149795 ave 149795 max 149795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149795 Ave neighs/atom = 37.4487 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.422259956016, Press = 1.27124161668724 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 274.67712 -8000.7396 0 -7858.7559 715.65549 120935.26 21000 270.37491 -8000.2252 0 -7860.4654 407.04943 121026.3 Loop time of 5.71886 on 1 procs for 1000 steps with 4000 atoms Performance: 15.108 ns/day, 1.589 hours/ns, 174.860 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 | 5.4423 | 5.4423 | 5.4423 | 0.0 | 95.16 Neigh | 0.049681 | 0.049681 | 0.049681 | 0.0 | 0.87 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 3.27 Other | | 0.01737 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149626 ave 149626 max 149626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149626 Ave neighs/atom = 37.4065 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.39175697703, Press = 1.22675898759736 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 270.37491 -8000.2252 0 -7860.4654 407.04943 121026.3 22000 282.40895 -8000.039 0 -7854.0586 292.22619 121019.51 Loop time of 5.12057 on 1 procs for 1000 steps with 4000 atoms Performance: 16.873 ns/day, 1.422 hours/ns, 195.291 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 | 4.79 | 4.79 | 4.79 | 0.0 | 93.54 Neigh | 0.041551 | 0.041551 | 0.041551 | 0.0 | 0.81 Comm | 0.054753 | 0.054753 | 0.054753 | 0.0 | 1.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21835 | 0.21835 | 0.21835 | 0.0 | 4.26 Other | | 0.01587 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149684 ave 149684 max 149684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149684 Ave neighs/atom = 37.421 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.436879397425, Press = 1.07994999620774 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 282.40895 -8000.039 0 -7854.0586 292.22619 121019.51 23000 271.97909 -8001.1507 0 -7860.5616 133.70883 121047.63 Loop time of 4.57217 on 1 procs for 1000 steps with 4000 atoms Performance: 18.897 ns/day, 1.270 hours/ns, 218.714 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3995 | 4.3995 | 4.3995 | 0.0 | 96.22 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.50 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 2.46 Other | | 0.01516 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149673 ave 149673 max 149673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149673 Ave neighs/atom = 37.4183 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.437610346402, Press = 1.06932938392668 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 271.97909 -8001.1507 0 -7860.5616 133.70883 121047.63 24000 271.07399 -8000.8989 0 -7860.7777 26.761485 121067.52 Loop time of 4.09677 on 1 procs for 1000 steps with 4000 atoms Performance: 21.090 ns/day, 1.138 hours/ns, 244.095 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8878 | 3.8878 | 3.8878 | 0.0 | 94.90 Neigh | 0.0342 | 0.0342 | 0.0342 | 0.0 | 0.83 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 3.37 Other | | 0.01511 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149686 ave 149686 max 149686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149686 Ave neighs/atom = 37.4215 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.413069995064, Press = 1.70237001426633 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 271.07399 -8000.8989 0 -7860.7777 26.761485 121067.52 25000 269.46727 -7997.6759 0 -7858.3852 -778.28157 121274.3 Loop time of 4.03234 on 1 procs for 1000 steps with 4000 atoms Performance: 21.427 ns/day, 1.120 hours/ns, 247.995 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8093 | 3.8093 | 3.8093 | 0.0 | 94.47 Neigh | 0.044258 | 0.044258 | 0.044258 | 0.0 | 1.10 Comm | 0.024253 | 0.024253 | 0.024253 | 0.0 | 0.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13762 | 0.13762 | 0.13762 | 0.0 | 3.41 Other | | 0.01693 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149753 ave 149753 max 149753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149753 Ave neighs/atom = 37.4382 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.455654443562, Press = 1.48137671123755 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 269.46727 -7997.6759 0 -7858.3852 -778.28157 121274.3 26000 266.56127 -8002.4687 0 -7864.6801 -423.48019 121149.58 Loop time of 5.56837 on 1 procs for 1000 steps with 4000 atoms Performance: 15.516 ns/day, 1.547 hours/ns, 179.586 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3085 | 5.3085 | 5.3085 | 0.0 | 95.33 Neigh | 0.05312 | 0.05312 | 0.05312 | 0.0 | 0.95 Comm | 0.065765 | 0.065765 | 0.065765 | 0.0 | 1.18 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 2.24 Other | | 0.01637 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149582 ave 149582 max 149582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149582 Ave neighs/atom = 37.3955 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.40363471858, Press = 0.886576350648355 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 266.56127 -8002.4687 0 -7864.6801 -423.48019 121149.58 27000 270.9926 -7998.8832 0 -7858.804 -313.56788 121171.08 Loop time of 4.92341 on 1 procs for 1000 steps with 4000 atoms Performance: 17.549 ns/day, 1.368 hours/ns, 203.111 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6721 | 4.6721 | 4.6721 | 0.0 | 94.90 Neigh | 0.037074 | 0.037074 | 0.037074 | 0.0 | 0.75 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 0.50 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17294 | 0.17294 | 0.17294 | 0.0 | 3.51 Other | | 0.01686 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149540 ave 149540 max 149540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149540 Ave neighs/atom = 37.385 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.405926689183, Press = 0.595127602490909 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 270.9926 -7998.8832 0 -7858.804 -313.56788 121171.08 28000 273.63728 -8000.5792 0 -7859.133 -43.049721 121082.35 Loop time of 5.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 16.441 ns/day, 1.460 hours/ns, 190.288 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0186 | 5.0186 | 5.0186 | 0.0 | 95.50 Neigh | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.49 Comm | 0.024491 | 0.024491 | 0.024491 | 0.0 | 0.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15776 | 0.15776 | 0.15776 | 0.0 | 3.00 Other | | 0.02881 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5818 ave 5818 max 5818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149668 ave 149668 max 149668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149668 Ave neighs/atom = 37.417 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.369549783584, Press = 0.542393123990713 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 273.63728 -8000.5792 0 -7859.133 -43.049721 121082.35 29000 271.93718 -8001.3092 0 -7860.7418 -94.705862 121097.08 Loop time of 4.95183 on 1 procs for 1000 steps with 4000 atoms Performance: 17.448 ns/day, 1.376 hours/ns, 201.946 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 | 4.7262 | 4.7262 | 4.7262 | 0.0 | 95.44 Neigh | 0.026439 | 0.026439 | 0.026439 | 0.0 | 0.53 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15979 | 0.15979 | 0.15979 | 0.0 | 3.23 Other | | 0.01604 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5810 ave 5810 max 5810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149629 ave 149629 max 149629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149629 Ave neighs/atom = 37.4072 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.346736923104, Press = -0.536704103754524 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 271.93718 -8001.3092 0 -7860.7418 -94.705862 121097.08 30000 271.75259 -7998.8265 0 -7858.3545 506.09941 120997.06 Loop time of 5.59709 on 1 procs for 1000 steps with 4000 atoms Performance: 15.437 ns/day, 1.555 hours/ns, 178.664 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 | 5.3128 | 5.3128 | 5.3128 | 0.0 | 94.92 Neigh | 0.042097 | 0.042097 | 0.042097 | 0.0 | 0.75 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 0.82 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18027 | 0.18027 | 0.18027 | 0.0 | 3.22 Other | | 0.01599 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149218 ave 149218 max 149218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149218 Ave neighs/atom = 37.3045 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.359817986366, Press = -1.14260145434869 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 271.75259 -7998.8265 0 -7858.3545 506.09941 120997.06 31000 279.75383 -8000.1282 0 -7855.5203 451.9281 121002.39 Loop time of 4.48718 on 1 procs for 1000 steps with 4000 atoms Performance: 19.255 ns/day, 1.246 hours/ns, 222.857 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2836 | 4.2836 | 4.2836 | 0.0 | 95.46 Neigh | 0.028023 | 0.028023 | 0.028023 | 0.0 | 0.62 Comm | 0.023238 | 0.023238 | 0.023238 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13614 | 0.13614 | 0.13614 | 0.0 | 3.03 Other | | 0.01615 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149810 ave 149810 max 149810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149810 Ave neighs/atom = 37.4525 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.380106993181, Press = 0.0621864305651347 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 279.75383 -8000.1282 0 -7855.5203 451.9281 121002.39 32000 271.74374 -7998.5819 0 -7858.1145 183.70072 121065.13 Loop time of 6.05327 on 1 procs for 1000 steps with 4000 atoms Performance: 14.273 ns/day, 1.681 hours/ns, 165.200 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.75 | 5.75 | 5.75 | 0.0 | 94.99 Neigh | 0.049323 | 0.049323 | 0.049323 | 0.0 | 0.81 Comm | 0.023799 | 0.023799 | 0.023799 | 0.0 | 0.39 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17426 | 0.17426 | 0.17426 | 0.0 | 2.88 Other | | 0.05589 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149261 ave 149261 max 149261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149261 Ave neighs/atom = 37.3152 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.389357994098, Press = 0.366500523664903 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 271.74374 -7998.5819 0 -7858.1145 183.70072 121065.13 33000 268.65573 -8004.3262 0 -7865.455 9.0959337 121039.54 Loop time of 5.75358 on 1 procs for 1000 steps with 4000 atoms Performance: 15.017 ns/day, 1.598 hours/ns, 173.805 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.464 | 5.464 | 5.464 | 0.0 | 94.97 Neigh | 0.03667 | 0.03667 | 0.03667 | 0.0 | 0.64 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18371 | 0.18371 | 0.18371 | 0.0 | 3.19 Other | | 0.04726 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149677 ave 149677 max 149677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149677 Ave neighs/atom = 37.4192 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.348839237804, Press = 0.651419951187314 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 268.65573 -8004.3262 0 -7865.455 9.0959337 121039.54 34000 275.63636 -8001.4493 0 -7858.9697 152.45606 121017.76 Loop time of 4.61932 on 1 procs for 1000 steps with 4000 atoms Performance: 18.704 ns/day, 1.283 hours/ns, 216.482 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3802 | 4.3802 | 4.3802 | 0.0 | 94.82 Neigh | 0.037246 | 0.037246 | 0.037246 | 0.0 | 0.81 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14154 | 0.14154 | 0.14154 | 0.0 | 3.06 Other | | 0.0279 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149760 ave 149760 max 149760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149760 Ave neighs/atom = 37.44 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.295521738111, Press = 0.789842137171555 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 275.63636 -8001.4493 0 -7858.9697 152.45606 121017.76 35000 271.07109 -8003.4413 0 -7863.3216 -14.031198 121042.71 Loop time of 3.94227 on 1 procs for 1000 steps with 4000 atoms Performance: 21.916 ns/day, 1.095 hours/ns, 253.661 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7381 | 3.7381 | 3.7381 | 0.0 | 94.82 Neigh | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.58 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.55 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14407 | 0.14407 | 0.14407 | 0.0 | 3.65 Other | | 0.01545 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149911 ave 149911 max 149911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149911 Ave neighs/atom = 37.4778 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.268080078747, Press = 1.00255360751965 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 271.07109 -8003.4413 0 -7863.3216 -14.031198 121042.71 36000 269.47613 -8001.697 0 -7862.4018 -559.85421 121168.96 Loop time of 5.20984 on 1 procs for 1000 steps with 4000 atoms Performance: 16.584 ns/day, 1.447 hours/ns, 191.944 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9264 | 4.9264 | 4.9264 | 0.0 | 94.56 Neigh | 0.045515 | 0.045515 | 0.045515 | 0.0 | 0.87 Comm | 0.023125 | 0.023125 | 0.023125 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18269 | 0.18269 | 0.18269 | 0.0 | 3.51 Other | | 0.03211 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149829 ave 149829 max 149829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149829 Ave neighs/atom = 37.4573 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.267619359432, Press = 0.691658528037658 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 269.47613 -8001.697 0 -7862.4018 -559.85421 121168.96 37000 272.0601 -7999.5192 0 -7858.8882 -871.15483 121296.9 Loop time of 4.07551 on 1 procs for 1000 steps with 4000 atoms Performance: 21.200 ns/day, 1.132 hours/ns, 245.368 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8108 | 3.8108 | 3.8108 | 0.0 | 93.51 Neigh | 0.034304 | 0.034304 | 0.034304 | 0.0 | 0.84 Comm | 0.022705 | 0.022705 | 0.022705 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 4.70 Other | | 0.0159 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149245 ave 149245 max 149245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149245 Ave neighs/atom = 37.3113 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.27887703979, Press = 0.403371271248942 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 272.0601 -7999.5192 0 -7858.8882 -871.15483 121296.9 38000 269.7648 -8001.164 0 -7861.7195 -477.8767 121187.74 Loop time of 4.44074 on 1 procs for 1000 steps with 4000 atoms Performance: 19.456 ns/day, 1.234 hours/ns, 225.188 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2173 | 4.2173 | 4.2173 | 0.0 | 94.97 Neigh | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.96 Comm | 0.02423 | 0.02423 | 0.02423 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14008 | 0.14008 | 0.14008 | 0.0 | 3.15 Other | | 0.01647 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150187 ave 150187 max 150187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150187 Ave neighs/atom = 37.5468 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.271023978079, Press = 0.268471468196383 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 269.7648 -8001.164 0 -7861.7195 -477.8767 121187.74 39000 271.55315 -7999.1024 0 -7858.7335 -352.98556 121172.49 Loop time of 4.53699 on 1 procs for 1000 steps with 4000 atoms Performance: 19.043 ns/day, 1.260 hours/ns, 220.411 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3214 | 4.3214 | 4.3214 | 0.0 | 95.25 Neigh | 0.024324 | 0.024324 | 0.024324 | 0.0 | 0.54 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13525 | 0.13525 | 0.13525 | 0.0 | 2.98 Other | | 0.01757 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5827 ave 5827 max 5827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149477 ave 149477 max 149477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149477 Ave neighs/atom = 37.3693 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.277931251714, Press = 0.316174198747303 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 271.55315 -7999.1024 0 -7858.7335 -352.98556 121172.49 40000 274.24488 -7999.89 0 -7858.1297 70.299836 121075.67 Loop time of 4.75159 on 1 procs for 1000 steps with 4000 atoms Performance: 18.183 ns/day, 1.320 hours/ns, 210.456 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5372 | 4.5372 | 4.5372 | 0.0 | 95.49 Neigh | 0.034588 | 0.034588 | 0.034588 | 0.0 | 0.73 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13705 | 0.13705 | 0.13705 | 0.0 | 2.88 Other | | 0.01689 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149784 ave 149784 max 149784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149784 Ave neighs/atom = 37.446 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.276589449078, Press = 0.289201955645678 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 274.24488 -7999.89 0 -7858.1297 70.299836 121075.67 41000 270.96349 -8000.8187 0 -7860.7546 193.69984 121044.77 Loop time of 4.26141 on 1 procs for 1000 steps with 4000 atoms Performance: 20.275 ns/day, 1.184 hours/ns, 234.664 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0093 | 4.0093 | 4.0093 | 0.0 | 94.08 Neigh | 0.040506 | 0.040506 | 0.040506 | 0.0 | 0.95 Comm | 0.03668 | 0.03668 | 0.03668 | 0.0 | 0.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 3.72 Other | | 0.01647 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149693 ave 149693 max 149693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149693 Ave neighs/atom = 37.4233 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.280759562904, Press = 0.368669028101726 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 270.96349 -8000.8187 0 -7860.7546 193.69984 121044.77 42000 273.0723 -7999.8509 0 -7858.6967 298.45861 121026.74 Loop time of 3.70467 on 1 procs for 1000 steps with 4000 atoms Performance: 23.322 ns/day, 1.029 hours/ns, 269.929 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5057 | 3.5057 | 3.5057 | 0.0 | 94.63 Neigh | 0.036167 | 0.036167 | 0.036167 | 0.0 | 0.98 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11003 | 0.11003 | 0.11003 | 0.0 | 2.97 Other | | 0.03146 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149746 ave 149746 max 149746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149746 Ave neighs/atom = 37.4365 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.267067852564, Press = 0.539656161868634 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 273.0723 -7999.8509 0 -7858.6967 298.45861 121026.74 43000 270.36676 -8005.6339 0 -7865.8783 350.5405 120952.09 Loop time of 3.8232 on 1 procs for 1000 steps with 4000 atoms Performance: 22.599 ns/day, 1.062 hours/ns, 261.561 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 | 3.6342 | 3.6342 | 3.6342 | 0.0 | 95.06 Neigh | 0.041214 | 0.041214 | 0.041214 | 0.0 | 1.08 Comm | 0.021297 | 0.021297 | 0.021297 | 0.0 | 0.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1112 | 0.1112 | 0.1112 | 0.0 | 2.91 Other | | 0.01529 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149654 ave 149654 max 149654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149654 Ave neighs/atom = 37.4135 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.263236322728, Press = 0.838086486746617 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 270.36676 -8005.6339 0 -7865.8783 350.5405 120952.09 44000 275.54295 -7996.2196 0 -7853.7883 -164.85532 121160.97 Loop time of 4.15171 on 1 procs for 1000 steps with 4000 atoms Performance: 20.811 ns/day, 1.153 hours/ns, 240.865 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9282 | 3.9282 | 3.9282 | 0.0 | 94.62 Neigh | 0.038557 | 0.038557 | 0.038557 | 0.0 | 0.93 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.55 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 3.22 Other | | 0.02822 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5803 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149936 ave 149936 max 149936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149936 Ave neighs/atom = 37.484 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.24230147726, Press = 0.949341348981844 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 275.54295 -7996.2196 0 -7853.7883 -164.85532 121160.97 45000 274.52034 -7998.8819 0 -7856.9792 -465.39619 121204.89 Loop time of 4.27805 on 1 procs for 1000 steps with 4000 atoms Performance: 20.196 ns/day, 1.188 hours/ns, 233.752 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.025 | 4.025 | 4.025 | 0.0 | 94.08 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.49 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.52 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.19481 | 0.19481 | 0.19481 | 0.0 | 4.55 Other | | 0.01534 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5806 ave 5806 max 5806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149679 ave 149679 max 149679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149679 Ave neighs/atom = 37.4198 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.238062045848, Press = 0.420147710564464 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 274.52034 -7998.8819 0 -7856.9792 -465.39619 121204.89 46000 272.63575 -8004.2769 0 -7863.3484 -346.68273 121096.49 Loop time of 4.1929 on 1 procs for 1000 steps with 4000 atoms Performance: 20.606 ns/day, 1.165 hours/ns, 238.498 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9555 | 3.9555 | 3.9555 | 0.0 | 94.34 Neigh | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.53 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16478 | 0.16478 | 0.16478 | 0.0 | 3.93 Other | | 0.02831 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149654 ave 149654 max 149654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149654 Ave neighs/atom = 37.4135 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.237890667469, Press = 0.271133526884215 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 272.63575 -8004.2769 0 -7863.3484 -346.68273 121096.49 47000 274.77374 -7998.8162 0 -7856.7826 -163.93068 121137.64 Loop time of 5.26899 on 1 procs for 1000 steps with 4000 atoms Performance: 16.398 ns/day, 1.464 hours/ns, 189.790 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9981 | 4.9981 | 4.9981 | 0.0 | 94.86 Neigh | 0.038343 | 0.038343 | 0.038343 | 0.0 | 0.73 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 0.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 3.22 Other | | 0.04034 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149324 ave 149324 max 149324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149324 Ave neighs/atom = 37.331 Neighbor list builds = 3 Dangerous builds = 0 121078.048805662 ALL DONE Total wall time: 0:04:30 37551498674, Press = 0.361570652852287 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 256.40869 -8007.746 0 -7875.2055 539.46965 120872.42 48000 254.82659 -8010.3454 0 -7878.6226 -959.17138 121164.7 Loop time of 4.06105 on 1 procs for 1000 steps with 4000 atoms Performance: 21.275 ns/day, 1.128 hours/ns, 246.242 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7974 | 3.7974 | 3.7974 | 0.0 | 93.51 Neigh | 0.036781 | 0.036781 | 0.036781 | 0.0 | 0.91 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 4.07 Other | | 0.03836 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149983 ave 149983 max 149983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149983 Ave neighs/atom = 37.4958 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.945987445194, Press = 0.386023621849972 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 254.82659 -8010.3454 0 -7878.6226 -959.17138 121164.7 49000 256.25086 -8010.3474 0 -7877.8884 -108.08711 120950.2 Loop time of 4.74846 on 1 procs for 1000 steps with 4000 atoms Performance: 18.195 ns/day, 1.319 hours/ns, 210.595 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 | 4.4963 | 4.4963 | 4.4963 | 0.0 | 94.69 Neigh | 0.05084 | 0.05084 | 0.05084 | 0.0 | 1.07 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16338 | 0.16338 | 0.16338 | 0.0 | 3.44 Other | | 0.01572 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826 ave 5826 max 5826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150010 ave 150010 max 150010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150010 Ave neighs/atom = 37.5025 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.946902423184, Press = -0.221538461596416 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 256.25086 -8010.3474 0 -7877.8884 -108.08711 120950.2 50000 257.69002 -8010.4736 0 -7877.2707 157.32189 120904.79 Loop time of 3.73211 on 1 procs for 1000 steps with 4000 atoms Performance: 23.150 ns/day, 1.037 hours/ns, 267.945 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5212 | 3.5212 | 3.5212 | 0.0 | 94.35 Neigh | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.58 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13167 | 0.13167 | 0.13167 | 0.0 | 3.53 Other | | 0.03556 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150065 ave 150065 max 150065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150065 Ave neighs/atom = 37.5162 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.943275186594, Press = -0.0936799215331381 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 257.69002 -8010.4736 0 -7877.2707 157.32189 120904.79 51000 257.17746 -8007.5016 0 -7874.5637 375.47773 120909.28 Loop time of 4.14967 on 1 procs for 1000 steps with 4000 atoms Performance: 20.821 ns/day, 1.153 hours/ns, 240.983 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9345 | 3.9345 | 3.9345 | 0.0 | 94.81 Neigh | 0.024085 | 0.024085 | 0.024085 | 0.0 | 0.58 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 3.67 Other | | 0.01597 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150047 ave 150047 max 150047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150047 Ave neighs/atom = 37.5117 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.951872586204, Press = 0.225103436350223 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 257.17746 -8007.5016 0 -7874.5637 375.47773 120909.28 52000 251.63156 -8011.9977 0 -7881.9265 -388.7139 121004.51 Loop time of 4.51701 on 1 procs for 1000 steps with 4000 atoms Performance: 19.128 ns/day, 1.255 hours/ns, 221.385 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.309 | 4.309 | 4.309 | 0.0 | 95.40 Neigh | 0.037792 | 0.037792 | 0.037792 | 0.0 | 0.84 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 0.61 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 2.82 Other | | 0.0153 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149504 ave 149504 max 149504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149504 Ave neighs/atom = 37.376 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.952091122598, Press = 0.244507904416572 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 251.63156 -8011.9977 0 -7881.9265 -388.7139 121004.51 53000 248.48462 -8011.8742 0 -7883.4297 -280.92503 121009.5 Loop time of 4.96641 on 1 procs for 1000 steps with 4000 atoms Performance: 17.397 ns/day, 1.380 hours/ns, 201.353 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.689 | 4.689 | 4.689 | 0.0 | 94.41 Neigh | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.44 Comm | 0.038449 | 0.038449 | 0.038449 | 0.0 | 0.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20121 | 0.20121 | 0.20121 | 0.0 | 4.05 Other | | 0.01603 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150020 ave 150020 max 150020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150020 Ave neighs/atom = 37.505 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.976808033643, Press = -0.258191284787683 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 248.48462 -8011.8742 0 -7883.4297 -280.92503 121009.5 54000 256.78397 -8012.0732 0 -7879.3386 884.39349 120739.87 Loop time of 3.76326 on 1 procs for 1000 steps with 4000 atoms Performance: 22.959 ns/day, 1.045 hours/ns, 265.727 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5572 | 3.5572 | 3.5572 | 0.0 | 94.53 Neigh | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.59 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11081 | 0.11081 | 0.11081 | 0.0 | 2.94 Other | | 0.05131 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149923 ave 149923 max 149923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149923 Ave neighs/atom = 37.4808 Neighbor list builds = 3 Dangerous builds = 0 120944.629759563 ALL DONE Total wall time: 0:04:31