LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, 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 0 273.15 -13440 0 -13298.806 2300.6225 65552.32 1000 291.48886 -13301.719 0 -13151.045 1108.3448 66339.435 Loop time of 8.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 9.601 ns/day, 2.500 hours/ns, 111.126 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7549 | 8.7549 | 8.7549 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024953 | 0.024953 | 0.024953 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18583 | 0.18583 | 0.18583 | 0.0 | 2.07 Other | | 0.03314 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 291.48886 -13301.719 0 -13151.045 1108.3448 66339.435 2000 271.92189 -13300.108 0 -13159.548 219.20661 66389.673 Loop time of 10.8165 on 1 procs for 1000 steps with 4000 atoms Performance: 7.988 ns/day, 3.005 hours/ns, 92.451 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 | 10.557 | 10.557 | 10.557 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071677 | 0.071677 | 0.071677 | 0.0 | 0.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16996 | 0.16996 | 0.16996 | 0.0 | 1.57 Other | | 0.01784 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257992 ave 257992 max 257992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257992 Ave neighs/atom = 64.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 271.92189 -13300.108 0 -13159.548 219.20661 66389.673 3000 273.65054 -13300.279 0 -13158.826 -327.31488 66426.172 Loop time of 9.16864 on 1 procs for 1000 steps with 4000 atoms Performance: 9.423 ns/day, 2.547 hours/ns, 109.067 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9232 | 8.9232 | 8.9232 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035824 | 0.035824 | 0.035824 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19264 | 0.19264 | 0.19264 | 0.0 | 2.10 Other | | 0.01694 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257668 ave 257668 max 257668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257668 Ave neighs/atom = 64.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 273.65054 -13300.279 0 -13158.826 -327.31488 66426.172 4000 273.84778 -13296.915 0 -13155.36 -52.588977 66429.463 Loop time of 8.56659 on 1 procs for 1000 steps with 4000 atoms Performance: 10.086 ns/day, 2.380 hours/ns, 116.733 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3524 | 8.3524 | 8.3524 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036422 | 0.036422 | 0.036422 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14531 | 0.14531 | 0.14531 | 0.0 | 1.70 Other | | 0.03244 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256866 ave 256866 max 256866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256866 Ave neighs/atom = 64.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 273.84778 -13296.915 0 -13155.36 -52.588977 66429.463 5000 268.47165 -13299.689 0 -13160.913 159.80711 66388.431 Loop time of 10.4704 on 1 procs for 1000 steps with 4000 atoms Performance: 8.252 ns/day, 2.908 hours/ns, 95.507 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 | 10.226 | 10.226 | 10.226 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 1.53 Other | | 0.04859 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257319 ave 257319 max 257319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257319 Ave neighs/atom = 64.3298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.058025788966, Press = 36.9711885519998 Setting up Verlet run ... Unit style : metal Current step : 5000 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 5000 268.47165 -13299.689 0 -13160.913 159.80711 66388.431 6000 277.02858 -13298.773 0 -13155.574 282.44639 66387.73 Loop time of 9.68198 on 1 procs for 1000 steps with 4000 atoms Performance: 8.924 ns/day, 2.689 hours/ns, 103.285 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4259 | 9.4259 | 9.4259 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06126 | 0.06126 | 0.06126 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17815 | 0.17815 | 0.17815 | 0.0 | 1.84 Other | | 0.01668 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257172 ave 257172 max 257172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257172 Ave neighs/atom = 64.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.061487601194, Press = -16.3191160366344 Setting up Verlet run ... Unit style : metal Current step : 6000 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 6000 277.02858 -13298.773 0 -13155.574 282.44639 66387.73 7000 277.48144 -13302.155 0 -13158.722 1304.1169 66294.957 Loop time of 11.4397 on 1 procs for 1000 steps with 4000 atoms Performance: 7.553 ns/day, 3.178 hours/ns, 87.415 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.18 | 11.18 | 11.18 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067973 | 0.067973 | 0.067973 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17516 | 0.17516 | 0.17516 | 0.0 | 1.53 Other | | 0.01661 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257927 ave 257927 max 257927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257927 Ave neighs/atom = 64.4818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913852482213, Press = -9.25235158658869 Setting up Verlet run ... Unit style : metal Current step : 7000 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 7000 277.48144 -13302.155 0 -13158.722 1304.1169 66294.957 8000 275.27545 -13299 0 -13156.707 1122.4091 66317.986 Loop time of 10.8119 on 1 procs for 1000 steps with 4000 atoms Performance: 7.991 ns/day, 3.003 hours/ns, 92.490 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.505 | 10.505 | 10.505 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23547 | 0.23547 | 0.23547 | 0.0 | 2.18 Other | | 0.03235 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258641 ave 258641 max 258641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258641 Ave neighs/atom = 64.6603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90309897065, Pr07, Press = -8.33268212240617 Setting up Verlet run ... Unit style : metal Current step : 8000 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 8000 312.8498 -13276.896 0 -13115.181 1168.9827 66453.229 9000 306.79055 -13278.085 0 -13119.501 -581.47934 66598.761 Loop time of 10.9635 on 1 procs for 1000 steps with 4000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.212 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 | 10.707 | 10.707 | 10.707 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059222 | 0.059222 | 0.059222 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.54 Other | | 0.02869 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257189 ave 257189 max 257189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257189 Ave neighs/atom = 64.2973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816916115584, Press = -8.8659464600646 Setting up Verlet run ... Unit style : metal Current step : 9000 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 9000 306.79055 -13278.085 0 -13119.501 -581.47934 66598.761 10000 315.39059 -13278.257 0 -13115.228 -754.07667 66620.225 Loop time of 11.5928 on 1 procs for 1000 steps with 4000 atoms Performance: 7.453 ns/day, 3.220 hours/ns, 86.260 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 | 11.302 | 11.302 | 11.302 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22108 | 0.22108 | 0.22108 | 0.0 | 1.91 Other | | 0.02907 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255265 ave 255265 max 255265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255265 Ave neighs/atom = 63.8162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.740745935273, Press = 0.656003227554115 Setting up Verlet run ... Unit style : metal Current step : 10000 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 10000 315.39059 -13278.257 0 -13115.228 -754.07667 66620.225 11000 312.92351 -13278.769 0 -13117.015 214.52721 66526.743 Loop time of 10.0664 on 1 procs for 1000 steps with 4000 atoms Performance: 8.583 ns/day, 2.796 hours/ns, 99.340 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 | 9.8057 | 9.8057 | 9.8057 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037267 | 0.037267 | 0.037267 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19431 | 0.19431 | 0.19431 | 0.0 | 1.93 Other | | 0.02907 | | | 0.29 Nloca000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256821 ave 256821 max 256821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256821 Ave neighs/atom = 64.2053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.076609544702, Press = 3.37689024628949 Setting up Verlet run ... Unit style : metal Current step : 11000 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 11000 270.73934 -13299.232 0 -13159.284 50.915844 66412.71 12000 270.06108 -13294.416 0 -13154.818 -706.57242 66492.539 Loop time of 10.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 8.579 ns/day, 2.798 hours/ns, 99.293 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7185 | 9.7185 | 9.7185 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068736 | 0.068736 | 0.068736 | 0.0 | 0.68 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23452 | 0.23452 | 0.23452 | 0.0 | 2.33 Other | | 0.04944 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257609 ave 257609 max 257609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257609 Ave neighs/atom = 64.4022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.335102487822, Press = 1.98406104033123 Setting up Verlet run ... Unit style : metal Current step : 12000 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 12000 270.06108 -13294.416 0 -13154.818 -706.57242 66492.539 13000 274.52459 -13297.785 0 -13155.88 -1841.2559 66577.216 Loop time of 11.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 7.574 ns/day, 3.169 hours/ns, 87.660 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.088 | 11.088 | 11.088 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039294 | 0.039294 | 0.039294 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 2.10 Other | | 0.04081 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256137 ave 256137 max 256137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256137 Ave neighs/atom = 64.0343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316993182453, Press = -0.810565965297693 Setting up Verlet run ... Unit style : metal Current step : 13000 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 13000 274.52459 -13297.785 0 -13155.88 -1841.2559 66577.216 14000 267.07915 -13302.397 0 -13164.341 -825.30612 66458.442 Loop time of 11.1364 on 1 procs for 1000 steps with 4000 atoms Performance: 7.758 ns/day, 3.093 hours/ns, 89.795 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023175 | 0.023175 | 0.023175 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 1.45 Other | | 0.04109 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255514 ave 255514 max 255514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255514 Ave neighs/atom = 63.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188434193953, Press = -2.87369630680901 Setting up Verlet run ... Unit style : metal Current step : 14000 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 14000 267.07915 -13302.397 0 -13164.341 -825.30612 66458.442 15000 275.83545 -13299.737 0 -13157.154 -415.59838 66453.833 Loop time of 11.7242 on 1 procs for 1000 steps with 4000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.293 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22068 | 0.22068 | 0.22068 | 0.0 | 1.88 Other | | 0.03257 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256878 ave 256878 max 256878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256878 Ave neighs/atom = 64.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039124437357, Press = -1.13825085347215 Setting up Verlet run ... Unit style : metal Current step : 15000 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 15000 275.83545 -13299.737 0 -13157.154 -415.59838 66453.833 16000 274.97292 -13299.142 0 -13157.006 -141.8528 66426.585 Loop time of 8.99444 on 1 procs for 1000 steps with 4000 atoms Performance: 9.606 ns/day, 2.498 hours/ns, 111.180 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7663 | 8.7663 | 8.7663 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023569 | 0.023569 | 0.023569 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18817 | 0.18817 | 0.18817 | 0.0 | 2.09 Other | | 0.01642 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257059 ave 257059 max 257059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257059 Ave neighs/atom = 64.2648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988652561599, Press = -1.58205659401953 Setting up Verlet run ... Unit style : metal Current step : 16000 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 16000 274.97292 -13299.142 0 -13157.006 -141.8528 66426.585 17000 273.31287 -13299.788 0 -13158.51 210.71769 66395.264 Loop time of 8.36024 on 1 procs for 1000 steps with 4000 atoms Performance: 10.335 ns/day, 2.322 hours/ns, 119.614 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1521 | 8.1521 | 8.1521 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05475 | 0.05475 | 0.05475 | 0.0 | 0.65 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13687 | 0.13687 | 0.13687 | 0.0 | 1.64 Other | | 0.0165 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257253 ave 257253 max 257253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257253 Ave neighs/atom = 64.3132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.121728353768, Press = -2.55958201141994 Setting up Verlet run ... Unit style : metal Current step : 17000 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 17000 273.31287 -13299.788 0 -13158.51 210.71769 66395.264 18000 275.75302 -13295.573 0 -13153.033 2328.1392 66240.747 Loop time of 8.80409 on 1 procs for 1000 steps with 4000 atoms Performance: 9.814 ns/day, 2.446 hours/ns, 113.584 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6083 | 8.6083 | 8.6083 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 0.41 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1433 | 0.1433 | 0.1433 | 0.0 | 1.63 Other | | 0.01662 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257748 ave 257748 max 257748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257748 Ave neighs/atom = 64.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.249756785945, Press = -2.53198601722317 Setting up Verlet run ... Unit style : metal Current step : 18000 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 18000 275.75302 -13295.573 0 -13153.033 2328.1392 66240.747 19000 274.77588 -13300.572 0 -13158.538 1029.2069 66328.849 Loop time of 10.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 8.484 ns/day, 2.829 hours/ns, 98.197 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9037 | 9.9037 | 9.9037 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036457 | 0.036457 | 0.036457 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22644 | 0.22644 | 0.22644 | 0.0 | 2.22 Other | | 0.017 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259775 ave 259775 max 259775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259775 Ave neighs/atom = 64.9437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305297226881, Press = 0.948469708942481 Setting up Verlet run ... Unit style : metal Current step : 19000 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 19000 274.77588 -13300.572 0 -13158.538 1029.2069 66328.849 20000 274.79156 -13299.357 0 -13157.314 274.33268 66393.655 Loop time of 9.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 8.693 ns/day, 2.761 hours/ns, 100.609 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7153 | 9.7153 | 9.7153 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035361 | 0.035361 | 0.035361 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15659 | 0.15659 | 0.15659 | 0.0 | 1.58 Other | | 0.03223 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258627 ave 258627 max 258627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258627 Ave neighs/atom = 64.6568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419161912689, Press = 0.486843625025775 Setting up Verlet run ... Unit style : metal Current step : 20000 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 20000 274.79156 -13299.357 0 -13157.314 274.33268 66393.655 21000 268.79687 -13297.505 0 -13158.561 326.17273 66395.851 Loop time of 8.86512 on 1 procs for 1000 steps with 4000 atoms Performance: 9.746 ns/day, 2.463 hours/ns, 112.802 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6294 | 8.6294 | 8.6294 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034814 | 0.034814 | 0.034814 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 1.46 Other | | 0.07177 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258224 ave 258224 max 258224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258224 Ave neighs/atom = 64.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398155296533, Press = 0.988360409611801 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 268.79687 -13297.505 0 -13158.561 326.17273 66395.851 22000 279.06117 -13298.27 0 -13154.021 -153.28566 66441.136 Loop time of 9.24527 on 1 procs for 1000 steps with 4000 atoms Performance: 9.345 ns/day, 2.568 hours/ns, 108.163 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0356 | 9.0356 | 9.0356 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1669 | 0.1669 | 0.1669 | 0.0 | 1.81 Other | | 0.01767 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257482 ave 257482 max 257482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257482 Ave neighs/atom = 64.3705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409922773841, Press = 1.68847851667448 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 279.06117 -13298.27 0 -13154.021 -153.28566 66441.136 23000 267.18075 -13299.363 0 -13161.254 -906.73522 66490.774 Loop time of 8.03479 on 1 procs for 1000 steps with 4000 atoms Performance: 10.753 ns/day, 2.232 hours/ns, 124.459 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.823 | 7.823 | 7.823 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043895 | 0.043895 | 0.043895 | 0.0 | 0.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 1.87 Other | | 0.01748 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256997 ave 256997 max 256997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256997 Ave neighs/atom = 64.2493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423922502932, Press = 2.14247810605127 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 267.18075 -13299.363 0 -13161.254 -906.73522 66490.774 24000 276.62193 -13298.44 0 -13155.451 -1016.8378 66514.311 Loop time of 6.97216 on 1 procs for 1000 steps with 4000 atoms Performance: 12.392 ns/day, 1.937 hours/ns, 143.428 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7977 | 6.7977 | 6.7977 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038486 | 0.038486 | 0.038486 | 0.0 | 0.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11939 | 0.11939 | 0.11939 | 0.0 | 1.71 Other | | 0.01655 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256572 ave 256572 max 256572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256572 Ave neighs/atom = 64.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391326019961, Press = 0.792460707205962 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 276.62193 -13298.44 0 -13155.451 -1016.8378 66514.311 25000 277.36447 -13296.35 0 -13152.977 -708.03832 66498.168 Loop time of 8.62554 on 1 procs for 1000 steps with 4000 atoms Performance: 10.017 ns/day, 2.396 hours/ns, 115.935 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4315 | 8.4315 | 8.4315 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13681 | 0.13681 | 0.13681 | 0.0 | 1.59 Other | | 0.03315 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255837 ave 255837 max 255837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255837 Ave neighs/atom = 63.9592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390228589383, Press = 0.306522363537509 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 277.36447 -13296.35 0 -13152.977 -708.03832 66498.168 26000 273.15326 -13295.949 0 -13154.752 -145.31239 66449.589 Loop time of 9.16123 on 1 procs for 1000 steps with 4000 atoms Performance: 9.431 ns/day, 2.545 hours/ns, 109.156 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 | 8.9232 | 8.9232 | 8.9232 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063367 | 0.063367 | 0.063367 | 0.0 | 0.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 1.73 Other | | 0.01629 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256452 ave 256452 max 256452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256452 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427360485461, Press = -0.425757837725498 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 273.15326 -13295.949 0 -13154.752 -145.31239 66449.589 27000 270.76723 -13301.673 0 -13161.71 206.41894 66394.877 Loop time of 8.19359 on 1 procs for 1000 steps with 4000 atoms Performance: 10.545 ns/day, 2.276 hours/ns, 122.047 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0163 | 8.0163 | 8.0163 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047055 | 0.047055 | 0.047055 | 0.0 | 0.57 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11367 | 0.11367 | 0.11367 | 0.0 | 1.39 Other | | 0.01652 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256791 ave 256791 max 256791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256791 Ave neighs/atom = 64.1977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402533825756, Press = -0.211369826216339 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 270.76723 -13301.673 0 -13161.71 206.41894 66394.877 28000 273.75489 -13297.48 0 -13155.973 515.01273 66387.279 Loop time of 8.58456 on 1 procs for 1000 steps with 4000 atoms Performance: 10.065 ns/day, 2.385 hours/ns, 116.488 timesteps/s 73.6% CPU use with I tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4317 | 8.4317 | 8.4317 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1752 | 0.1752 | 0.1752 | 0.0 | 2.03 Other | | 0.01687 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255211 ave 255211 max 255211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255211 Ave neighs/atom = 63.8028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730084105164, Press = 1.54657138988723 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 332.49282 -13268.231 0 -13096.362 1478.9115 66485.937 29000 326.53621 -13268.626 0 -13099.836 -1208.3306 66710.032 Loop time of 7.19934 on 1 procs for 1000 steps with 4000 atoms Performance: 12.001 ns/day, 2.000 hours/ns, 138.902 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0242 | 7.0242 | 7.0242 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040179 | 0.040179 | 0.040179 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11816 | 0.11816 | 0.11816 | 0.0 | 1.64 Other | | 0.01674 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256814 ave 256814 max 256814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256814 Ave neighs/atom = 64.2035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.68447217086, Press = -0.29693929698822 Setting up Verlet run ... Unit style : metal Current step : 29000 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 29000 326.53621 -13268.626 0 -13099.836 -1208.3306 66710.032 30000 335.46405 -13268.828 0 -13095.423 -358.20819 66636.418 Loop time of 7.22766 on 1 procs for 1000 steps with 4000 atoms Performance: 11.954 ns/day, 2.008 hours/ns, 138.357 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0433 | 7.0433 | 7.0433 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1428 | 0.1428 | 0.1428 | 0.0 | 1.98 Other | | 0.01697 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254068 ave 254068 max 254068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254068 Ave neighs/atom = 63.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691380351074, Press = 2.50371420925536 Setting up Verlet run ... Unit style : metal Current step : 30000 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 30000 335.46405 -13268.828 0 -13095.423 -358.20819 66636.418 31000 330.32168 -13265.528 0 -13094.781 851.36594 66557.315 Loop time of 6.88008 on 1 procs for 1000 steps with 4000 atoms Performance: 12.558 ns/day, 1.911 hours/ns, 145.347 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7111 | 6.7111 | 6.7111 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.85 Other | | 0.01711 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254858 ave 254858 max 254858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254858 Ave neighs/atom = 63.7145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.695906854072, Press = 0.802785130648517 Setting up Verlet run ... Unit style : metal Current step : 31000 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 31000 330.32168 -13265.528 0 -13094.781 851.36594 66557.315 32000 325.67926 -13264.909 0 -13096.562 -509.26476 66674.296 Loop time of 7.98312 on 1 procs for 1000 steps with 4000 atoms Performance: 10.823 ns/day, 2.218 hours/ns, 125.264 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7768 | 7.7768 | 7.7768 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037726 | 0.037726 | 0.037726 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 1.89 Other | | 0.01777 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256076 ave 256076 max 256076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256076 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820235508558, Press = 0.642977551058015 Setting up Verlet run ... Unit style : metal Current step : 32000 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 32000 325.67926 -13264.909 0 -13096.562 -509.26476 66674.296 33000 339.52755 -13267.662 0 -13092.156 279.57871 66592.74 Loop time of 7.57902 on 1 procs for 1000 steps with 4000 atoms Performance: 11.400 ns/day, 2.105 hours/ns, 131.943 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3976 | 7.3976 | 7.3976 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14046 | 0.14046 | 0.14046 | 0.0 | 1.85 Other | | 0.01705 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254571 ave 254571 max 254571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neigl # of neighbors = 255052 Ave neighs/atom = 63.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.549803267024, Press = 0.780014418681728 Setting up Verlet run ... Unit style : metal Current step : 33000 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 33000 305.67914 -13282.655 0 -13124.646 1451.2102 66390.657 34000 312.29814 -13276.309 0 -13114.879 713.88594 66499.429 Loop time of 8.08598 on 1 procs for 1000 steps with 4000 atoms Performance: 10.685 ns/day, 2.246 hours/ns, 123.671 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 | 7.877 | 7.877 | 7.877 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 0.56 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14235 | 0.14235 | 0.14235 | 0.0 | 1.76 Other | | 0.02154 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258241 ave 258241 max 258241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258241 Ave neighs/atom = 64.5602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479189209256, Press = -1.06976421846836 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 312.29814 -13276.309 0 -13114.879 713.88594 66499.429 35000 306.02763 -13280.188 0 -13121.999 -234.02486 66546.06 Loop time of 6.321 on 1 procs for 1000 steps with 4000 atoms Performance: 13.669 ns/day, 1.756 hours/ns, 158.203 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1702 | 6.1702 | 6.1702 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.35 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11247 | 0.11247 | 0.11247 | 0.0 | 1.78 Other | | 0.01638 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256503 ave 256503 max 256503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256503 Ave neighs/atom = 64.1257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410661662303, Press = -0.857887958304771 Setting up Verlet run ... Unit style : metal Current step : 35000 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 35000 306.02763 -13280.188 0 -13121.999 -234.02486 66546.06 36000 312.89584 -13277.052 0 -13115.313 -767.48381 66607.701 Loop time of 8.6159 on 1 procs for 1000 steps with 4000 atoms Performance: 10.028 ns/day, 2.393 hours/ns, 116.064 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 | 8.4083 | 8.4083 | 8.4083 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031005 | 0.031005 | 0.031005 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 1.85 Other | | 0.01726 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255646 ave 255646 max 255646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255646 Ave neighs/atom = 63.9115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361826626576, Press = 0.108549989966903 Setting up Verlet run ... Unit style : metal Current step : 36000 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 36000 312.89584 -13277.052 0 -13115.313 -767.48381 66607.701 37000 310.4577 -13275.536 0 -13115.057 499.55724 66510.612 Loop time of 7.47634 on 1 procs for 1000 steps with 4000 atoms Performance: 11.556 ns/day, 2.077 hours/ns, 133.755 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2741 | 7.2741 | 7.2741 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 2.17 Other | | 0.01712 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255516 ave 255516 max 255516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255516 Ave neighs/atom = 63.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312459217362, Press = 0.796541206068799 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 310.4577 -13275.536 0 -13115.057 499.55724 66510.612 38000 310.46085 -13278.77 0 -13118.289 1545.8641 66411.55 Loop time of 7.05426 on 1 procs for 1000 steps with 4000 atoms Performance: 12.248 ns/day, 1.960 hours/ns, 141.758 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8911 | 6.8911 | 6.8911 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12499 | 0.12499 | 0.12499 | 0.0 | 1.77 Other | | 0.01607 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256650 ave 256650 max 256650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256650 Ave neighs/atom = 64.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362854116023, Press = 0.294753103316205 Setting up Verlet run ... Unit style : metal Current step : 38000 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 38000 310.46085 -13278.77 0 -13118.289 1545.8641 66411.55 39000 319.02423 -13275.723 0 -13110.815 966.73264 66482.643 Loop time of 6.90869 on 1 procs for 1000 steps with 4000 atoms Performance: 12.506 ns/day, 1.919 hours/ns, 144.745 timesteps/s 88.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time |vg| %total --------------------------------------------------------------- Pair | 6.8074 | 6.8074 | 6.8074 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11388 | 0.11388 | 0.11388 | 0.0 | 1.64 Other | | 0.01602 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255816 ave 255816 max 255816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255816 Ave neighs/atom = 63.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86358400529, Press = 0.616262085240191 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 344.446 -13267.844 0 -13089.796 -108.04331 66625.316 40000 331.89966 -13269.39 0 -13097.828 -518.69476 66649.19 Loop time of 6.60458 on 1 procs for 1000 steps with 4000 atoms Performance: 13.082 ns/day, 1.835 hours/ns, 151.410 timesteps/s 93.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4395 | 6.4395 | 6.4395 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 1.92 Other | | 0.01603 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255196 ave 255196 max 255196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255196 Ave neighs/atom = 63.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906269870656, Press = 1.52182826801875 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 331.89966 -13269.39 0 -13097.828 -518.69476 66649.19 41000 340.66822 -13265.358 0 -13089.263 1316.5547 66501.98 Loop time of 7.10038 on 1 procs for 1000 steps with 4000 atoms Performance: 12.168 ns/day, 1.972 hours/ns, 140.837 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9281 | 6.9281 | 6.9281 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12939 | 0.12939 | 0.12939 | 0.0 | 1.82 Other | | 0.01768 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255013 ave 255013 max 255013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255013 Ave neighs/atom = 63.7533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946602027111, Press = 0.62191711620102 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 340.66822 -13265.358 0 -13089.263 1316.5547 66501.98 4202 66572.814 42000 311.87887 -13279.518 0 -13118.304 654.15818 66492.322 Loop time of 6.18284 on 1 procs for 1000 steps with 4000 atoms Performance: 13.974 ns/day, 1.717 hours/ns, 161.738 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0343 | 6.0343 | 6.0343 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11084 | 0.11084 | 0.11084 | 0.0 | 1.79 Other | | 0.0159 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255404 ave 255404 max 255404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255404 Ave neighs/atom = 63.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470095165188, Press = 0.155324233713427 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 311.87887 -13279.518 0 -13118.304 654.15818 66492.322 43000 314.98905 -13279.913 0 -13117.092 272.247 66518.197 Loop time of 5.94603 on 1 procs for 1000 steps with 4000 atoms Performance: 14.531 ns/day, 1.652 hours/ns, 168.179 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8019 | 5.8019 | 5.8019 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10727 | 0.10727 | 0.10727 | 0.0 | 1.80 Other | | 0.01586 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256462 ave 256462 max 256462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256462 Ave neighs/atom = 64.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483283262518, Press = -1.26931303178065 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 314.98905 -13279.913 0 -13117.092 272.247 66518.197 44000 312.14557 -13280.06 0 -13118.709 -2972.6822 66782.548 Loop time of 6.14787 on 1 procs for 1000 steps with 4000 atoms Performance: 14.054 ns/day, 1.708 hours/ns, 162.658 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 | 5.996 | 5.996 | 5.996 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11355 | 0.11355 | 0.11355 | 0.0 | 1.85 Other | | 0.01633 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256777 ave 256777 max 256777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256777 Ave neighs/atom = 64.1942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461723053305, Press = -0.554597063176702 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 312.14557 -13280.06 0 -13118.709 -2972.6822 66782.548 45000 312.11351 -13279.59 0 -13118.255 -519.10151 66582.148 Loop time of 6.17866 on 1 procs for 1000 steps with 4000 atoms Performance: 13.984 ns/day, 1.716 hours/ns, 161.847 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0249 | 6.0249 | 6.0249 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11491 | 0.11491 | 0.11491 | 0.0 | 1.86 Other | | 0.01656 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253172 ave 253172 max 253172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253172 Ave neighs/atom = 63.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455706220993, Press = 0.659388736602653 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 312.11351 -13279.59 0 -13118.255 -519.10151 66582.148 46000 316.44866 -13277.971 0 -13114.395 306.21188 66525.333 Loop time of 6.08886 on 1 procs for 1000 steps with 4000 atoms Performance: 14.190 ns/day, 1.691 hours/ns, 164.234 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9389 | 5.9389 | 5.9389 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11222 | 0.11222 | 0.11222 | 0.0 | 1.84 Other | | 0.01612 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255715 ave 255715 max 255715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255715 Ave neighs/atom = 63.9288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392375088016, Press = 0.174594883405134 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 316.44866 -13277.971 0 -13114.395 306.21188 66525.333 47000 310.61466 -13279.159 0 -13118.599 102.13473 66532.448 Loop time of 6.21858 on 1 procs for 1000 steps with 4000 atoms Performance: 13.894 ns/day, 1.727 hours/ns, 160.808 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0643 | 6.0643 | 6.0643 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11586 | 0.11586 | 0.11586 | 0.0 | 1.86 Other | | 0.01612 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256389 ave 256389 max 256389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256389 Ave neighs/atom = 64.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387378109041, Press = -0.27414434900658 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 310.61466 -13279.159 0 -13118.599 102.13473 66532.448 48000 315.33034 -13275.537 0 -13112.539 -359.95153 66600.751 Loop time of 6.24751 on 1 procs for 1000 steps with 4000 atoms Performance: 13.830 ns/day, 1.735 hours/ns, 160.064 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0953 | 6.0953 | 6.0953 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.11457 | 0.11457 | 0.11457 | 0.0 | 1.83 Other | | 0.01558 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256249 ave 256249 max 256249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256249 Ave neighs/atom = 64.0623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441235812242, Press = -0.141039319742185 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 315.33034 -13275.537 0 -13112.539 -359.95153 66600.751 49000 303.94747 -13274.777 0 -13117.664 291.11268 66527.708 Loop time of 6.23524 on 1 procs for 1000 steps with 4000 atoms Performance: 13.857 ns/day, 1.732 hours/ns, 160.379 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0826 | 6.0826 | 6.0826 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11526 | 0.11526 | 0.11526 | 0.0 | 1.85 Other | | 0.01544 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255554 ave 255554 max 255554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255554 Ave neighs/atom = 63.8885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437755720935, Press = 1.02193701892349 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 303.94747 -13274.777 0 -13117.664 291.11268 66527.708 50000 315.33495 -13275.359 0 -13112.358 1394.062 66438.219 Loop time of 6.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 13.873 ns/day, 1.730 hours/ns, 160.570 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0763 | 6.0763 | 6.0763 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.83 Other | | 0.01557 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256570 ave 256570 max 256570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256570 Ave neighs/atom = 64.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44262597173, Press = 0.205169233758302 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 315.33495 -13275.359 0 -13112.358 1394.062 66438.219 51000 313.11997 -13279.489 0 -13117.634 393.89708 66510.496 Loop time of 6.29432 on 1 procs for 1000 steps with 4000 atoms Performance: 13.727 ns/day, 1.748 hours/ns, 158.873 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1414 | 6.1414 | 6.1414 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.35 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11488 | 0.11488 | 0.11488 | 0.0 | 1.83 Other | | 0.01575 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257395 ave 257395 max 257395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257395 Ave neighs/atom = 64.3487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465864541715, Press = -0.589574975318165 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 313.11997 -13279.489 0 -13117.634 393.89708 66510.496 52000 317.00743 -13277.04 0 -13113.175 -534.06264 66607.769 Loop time of 6.33432 on 1 procs for 1000 steps with 4000 atoms Performance: 13.640 ns/day, 1.760 hours/ns, 157.870 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1814 | 6.1814 | 6.1814 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11502 | 0.11502 | 0.11502 | 0.0 | 1.82 Other | | 0.01581 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256459 ave 256459 max 256459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256459 Ave neighs/atom = 64.1148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478278283309, Press = -0.449392345678612 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 317.00743 -13277.04 0 -13113.175 -534.06264 66607.769 53000 310.55364 -13279.863 0 -13119.334 -570.81698 66591.676 Loop time of 6.05967 on 1 procs for 1000 steps with 4000 atoms Performance: 14.258 ns/day, 1.683 hours/ns, 165.025 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9128 | 5.9128 | 5.9128 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11004 | 0.11004 | 0.11004 | 0.0 | 1.82 Other | | 0.01555 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255267 ave 255267 max 255267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255267 Ave neighs/atom = 63.8167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461069422157, Press = 0.12806856076114 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 310.55364 -13279.863 0 -13119.334 -570.81698 66591.676 54000 315.81879 -13280.291 0 -13117.041 147.4428 66527.774 Loop time of 6.1554 on 1 procs for 1000 steps with 4000 atoms Performance: 14.036 ns/day, 1.710 hours/ns, 162.459 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0069 | 6.0069 | 6.0069 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11153 | 0.11153 | 0.11153 | 0.0 | 1.81 Other | | 0.01552 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255294 ave 255294 max 255294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255294 Ave neighs/atom = 63.8235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453053623954, Press = 0.473480096877008 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 315.81879 -13280.291 0 -13117.041 147.4428 66527.774 55000 304.57155 -13274.976 0 -13117.54 1350.9592 66443.545 Loop time of 6.17225 on 1 procs for 1000 steps with 4000 atoms Performance: 13.998 ns/day, 1.715 hours/ns, 162.015 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0226 | 6.0226 | 6.0226 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11263 | 0.11263 | 0.11263 | 0.0 | 1.82 Other | | 0.01533 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256319 ave 256319 max 256319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256319 Ave neighs/atom = 64.0798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399162652248, Press = 0.177144355124349 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 304.57155 -13274.976 0 -13117.54 1350.9592 66443.545 56000 314.09869 -13276.201 0 -13113.84 302.05762 66532.409 Loop time of 6.30561 on 1 procs for 1000 steps with 4000 atoms Performance: 13.702 ns/day, 1.752 hours/ns, 158.589 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1506 | 6.1506 | 6.1506 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11682 | 0.11682 | 0.11682 | 0.0 | 1.85 Other | | 0.01559 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257449 ave 257449 max 257449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257449 Ave neighs/atom = 64.3623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394646156157, Press = -0.899995547991374 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 314.09869 -13276.201 0 -13113.84 302.05762 66532.409 57000 307.70963 -13275.651 0 -13116.592 -480.27281 66601.763 Loop time of 6.21767 on 1 procs for 1000 steps with 4000 atoms Performance: 13.896 ns/day, 1.727 hours/ns, 160.832 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0644 | 6.0644 | 6.0644 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 1.86 Other | | 0.01566 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256010 ave 256010 max 256010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256010 Ave neighs/atom = 64.0025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357596535901, Press = -0.425306958913634 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 307.70963 -13275.651 0 -13116.592 -480.27281 66601.763 58000 311.11838 -13276.702 0 -13115.881 -419.99636 66591.249 Loop time of 6.20449 on 1 procs for 1000 steps with 4000 atoms Performance: 13.925 ns/day, 1.723 hours/ns, 161.174 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0525 | 6.0525 | 6.0525 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11432 | 0.11432 | 0.11432 | 0.0 | 1.84 Other | | 0.01567 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255546 ave 255546 max 255546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255546 Ave neighs/atom = 63.8865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.317888114157, Press = 0.225306730592134 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 311.11838 -13276.702 0 -13115.881 -419.99636 66591.249 59000 309.50371 -13279.413 0 -13119.427 362.57834 66513.631 Loop time of 5.79799 on 1 procs for 1000 steps with 4000 atoms Performance: 14.902 ns/day, 1.611 hours/ns, 172.473 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6596 | 5.6596 | 5.6596 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02015 | 0.02015 | 0.02015 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10336 | 0.10336 | 0.10336 | 0.0 | 1.78 Other | | 0.01489 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255612 ave 255612 max 255612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255612 Ave neighs/atom = 63.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310420083032, Press = 0.56695942298736 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 309.50371 -13279.413 0 -13119.427 362.57834 66513.631 60000 317.86391 -13277.691 0 -13113.384 1077.3194 66458.764 Loop time of 6.81799 on 1 procs for 1000 steps with 4000 atoms Performance: 12.672 ns/day, 1.894 hours/ns, 146.671 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6642 | 6.6642 | 6.6642 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.69 Other | | 0.01654 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255967 ave 255967 max 255967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255967 Ave neighs/atom = 63.9918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3597544729, Press = 0.244978222962933 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 317.86391 -13277.691 0 -13113.384 1077.3194 66458.764 61000 311.42316 -13277.653 0 -13116.675 552.69547 66506.501 Loop time of 5.88522 on 1 procs for 1000 steps with 4000 atoms Performance: 14.681 ns/day, 1.635 hours/ns, 169.917 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7433 | 5.7433 | 5.7433 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020504 | 0.020504 | 0.020504 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10601 | 0.10601 | 0.10601 | 0.0 | 1.80 Other | | 0.0154 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257349 ave 257349 max 257349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257349 Ave neighs/atom = 64.3372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364916231506, Press = -0.355481561233851 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 311.42316 -13277.653 0 -13116.675 552.69547 66506.501 62000 306.15576 -13275.936 0 -13117.68 -310.82626 66580.201 Loop time of 5.95345 on 1 procs for 1000 steps with 4000 atoms Performance: 14.513 ns/day, 1.654 hours/ns, 167.970 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8078 | 5.8078 | 5.8078 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 1.83 Other | | 0.01586 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256545 ave 256545 max 256545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256545 Ave neighs/atom = 64.1363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346073311353, Press = -0.274901733616708 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 306.15576 -13275.936 0 -13117.68 -310.82626 66580.201 63000 307.25791 -13277.269 0 -13118.444 -130.30282 66560.118 Loop time of 6.49557 on 1 procs for 1000 steps with 4000 atoms Performance: 13.301 ns/day, 1.804 hours/ns, 153.951 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3324 | 6.3324 | 6.3324 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 1.88 Other | | 0.01736 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256106 ave 256106 max 256106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256106 Ave neighs/atom = 64.0265 Neighbor list builds = 0 Dangerous builds = 0 66549.3845154281 ALL DONE Total wall time: 0:08:16