LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.41065 3.41065 3.41065 Created orthogonal box = (0 0 0) to (34.1065 34.1065 34.1065) 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 = 10.8377 ghost atom cutoff = 10.8377 binsize = 5.41886, bins = 7 7 7 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -69120.713 0 -68989.857 3522.5879 39674.536 1000 259.22879 -68986.635 0 -68852.636 8400.083 39715.98 Loop time of 30.3846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.440 hours/ns, 32.911 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.04 | 30.04 | 30.04 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086201 | 0.086201 | 0.086201 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18884 | 0.18884 | 0.18884 | 0.0 | 0.62 Other | | 0.0691 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46328e+06 ave 1.46328e+06 max 1.46328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1463276 Ave neighs/atom = 365.819 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 259.22879 -68986.635 0 -68852.636 8400.083 39715.98 2000 263.61679 -68994.095 0 -68857.829 708.74474 39726.871 Loop time of 28.446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.902 hours/ns, 35.154 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.15 | 28.15 | 28.15 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068356 | 0.068356 | 0.068356 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.67 Other | | 0.03662 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46998e+06 ave 1.46998e+06 max 1.46998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469985 Ave neighs/atom = 367.496 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 263.61679 -68994.095 0 -68857.829 708.74474 39726.871 3000 245.1791 -68986.879 0 -68860.143 -1572.271 39733.091 Loop time of 25.9054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.602 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.57 | 25.57 | 25.57 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17912 | 0.17912 | 0.17912 | 0.0 | 0.69 Other | | 0.023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46979e+06 ave 1.46979e+06 max 1.46979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469792 Ave neighs/atom = 367.448 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 245.1791 -68986.879 0 -68860.143 -1572.271 39733.091 4000 264.94797 -68991.398 0 -68854.443 -3183.4959 39734.737 Loop time of 19.7377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.664 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062127 | 0.062127 | 0.062127 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.67 Other | | 0.03591 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4693e+06 ave 1.4693e+06 max 1.4693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469303 Ave neighs/atom = 367.326 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 264.94797 -68991.398 0 -68854.443 -3183.4959 39734.737 5000 246.58955 -68988.573 0 -68861.108 -5549.2237 39739.42 Loop time of 29.9424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.397 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.594 | 29.594 | 29.594 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19078 | 0.19078 | 0.19078 | 0.0 | 0.64 Other | | 0.03577 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4697e+06 ave 1.4697e+06 max 1.4697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469697 Ave neighs/atom = 367.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.421049666227, Press = -592.482575895438 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 246.58955 -68988.573 0 -68861.108 -5549.2237 39739.42 6000 262.31783 -68990.997 0 -68855.402 -6262.0399 39740.251 Loop time of 30.867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.799 ns/day, 8.574 hours/ns, 32.397 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.392 | 30.392 | 30.392 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.30821 | 0.30821 | 0.30821 | 0.0 | 1.00 Other | | 0.03588 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46925e+06 ave 1.46925e+06 max 1.46925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469253 Ave neighs/atom = 367.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.140447171567, Press = -115.192136307262 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 262.31783 -68990.997 0 -68855.402 -6262.0399 39740.251 7000 247.15424 -68986.026 0 -68858.269 3314.9177 39724.86 Loop time of 31.5971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.649 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.214 | 31.214 | 31.214 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20957 | 0.20957 | 0.20957 | 0.0 | 0.66 Other | | 0.0323 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4696e+06 ave 1.4696e+06 max 1.4696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469604 Ave neighs/atom = 367.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928075451585, Press = -29.1641406220833 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 247.15424 -68986.026 0 -68858.269 3314.9177 39724.86 8000 249.51619 -68991.52 0 -68862.542 1625.2841 39725.842 Loop time of 34.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.479 hours/ns, 29.303 timesteps/s 48.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.769 | 33.769 | 33.769 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086075 | 0.086075 | 0.086075 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23743 | 0.23743 | 0.23743 | 0.0 | 0.70 Other | | 0.03317 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46942e+06 ave 1.46942e+06 max 1.46942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1467975 Ave neighs/atom = 366.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738283784734, Press = 0.514966477036118 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 324.04246 -68948.488 0 -68780.987 7868.246 39732.748 9000 332.45663 -68945.612 0 -68773.761 -428.97543 39748.627 Loop time of 32.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.991 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 | 31.884 | 31.884 | 31.884 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068132 | 0.068132 | 0.068132 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25465 | 0.25465 | 0.25465 | 0.0 | 0.79 Other | | 0.05988 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46886e+06 ave 1.46886e+06 max 1.46886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468865 Ave neighs/atom = 367.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.450598041592, Press = 4.38532212242476 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 332.45663 -68945.612 0 -68773.761 -428.97543 39748.627 10000 322.47126 -68950.575 0 -68783.886 -3834.133 39752.523 Loop time of 31.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.772 ns/day, 8.657 hours/ns, 32.088 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.73 | 30.73 | 30.73 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.31229 | 0.31229 | 0.31229 | 0.0 | 1.00 Other | | 0.02 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46841e+06 ave 1.46841e+06 max 1.46841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468407 Ave neighs/atom = 367.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.153129331348, Press = -5.38451201211741 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 322.47126 -68950.575 0 -68783.886 -3834.133 39752.523 11000 331.65327 -68945.452 0 -68774.016 59.835396 39747.844 Loop time of 29.9518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.387 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.47 | 29.47 | 29.47 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18941 | 0.18941 | 0.18941 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.24023 | 0.24023 | 0.24023 | 0.0 | 0.80 Other | | 0.0519 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46836e+06 ave 1.46836e+06 max 1.46836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468356 Ave neighs/atom = 367.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.183524779065, Press = -9.43554255965562 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 331.65327 -68945.452 0 -68774.016 59.835396 39747.844 12000 333.21856 -68945.987 0 -68773.742 9839.8071 39730.49 Loop time of 29.2261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.118 hours/ns, 34.216 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.941 | 28.941 | 28.941 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050855 | 0.050855 | 0.050855 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21494 | 0.21494 | 0.21494 | 0.0 | 0.74 Other | | 0.01913 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46837e+06 ave 1.46837e+06 max 1.46837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468374 Ave neighs/atom = 367.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.229613087934, Press = 0.726193535158252 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.21856 -68945.987 0 -68773.742 9839.8071 39730.49 13000 328.76318 -68942.519 0 -68772.577 1142.7766 39746.932 Loop time of 29.2976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.132 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.978 | 28.978 | 28.978 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050008 | 0.050008 | 0.050008 | 0.0 | 0.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.25025 | 0.25025 | 0.25025 | 0.0 | 0.85 Other | | 0.01929 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4685e+06 ave 1.4685e+06 max 1.4685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468496 Ave neighs/atom = 367.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.595483520164, Press = 9.36592296777751 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 328.76318 -68942.519 0 -68772.577 1142.7766 39746.932 14000 329.51232 -68943.516 0 -68773.187 -5706.1512 39758.63 Loop time of 26.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.123 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.541 | 26.541 | 26.541 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24471 | 0.24471 | 0.24471 | 0.0 | 0.91 Other | | 0.03254 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46806e+06 ave 1.46806e+06 max 1.46806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468056 Ave neighs/atom = 367.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.668715990045, Press = -2.03952242114075 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 329.51232 -68943.516 0 -68773.187 -5706.1512 39758.63 15000 338.60744 -68947.037 0 -68772.007 -1411.1389 39749.955 Loop time of 29.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.231 hours/ns, 33.750 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 | 29.329 | 29.329 | 29.329 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17247 | 0.17247 | 0.17247 | 0.0 | 0.58 Other | | 0.01926 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4679e+06 ave 1.4679e+06 max 1.4679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1467902 Ave neighs/atom = 366.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975045496126, Press = -4.03525480481722 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 338.60744 -68947.037 0 -68772.007 -1411.1389 39749.955 16000 332.24543 -68946.81 0 -68775.069 1570.3676 39744.606 Loop time of 29.6892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.910 ns/day, 8.247 hours/ns, 33.682 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 | 29.41 | 29.41 | 29.41 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094378 | 0.094378 | 0.094378 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15384 | 0.15384 | 0.15384 | 0.0 | 0.52 Other | | 0.03147 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46827e+06 ave 1.46827e+06 max 1.46827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468272 Ave neighs/atom = 367.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067960080207, Press = -1.00170398904172 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/maxax) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 274.75966 -68977.887 0 -68835.861 90.782612 39734.166 17000 270.91143 -68979.497 0 -68839.46 -4097.8769 39740.884 Loop time of 29.2795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.951 ns/day, 8.133 hours/ns, 34.154 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.969 | 28.969 | 28.969 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13268 | 0.13268 | 0.13268 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.54 Other | | 0.01893 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46933e+06 ave 1.46933e+06 max 1.46933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469333 Ave neighs/atom = 367.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.621472846728, Press = -2.56366376874749 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 270.91143 -68979.497 0 -68839.46 -4097.8769 39740.884 18000 277.81385 -68976.766 0 -68833.161 362.19646 39734.216 Loop time of 29.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.922 ns/day, 8.213 hours/ns, 33.822 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.145 | 29.145 | 29.145 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23977 | 0.23977 | 0.23977 | 0.0 | 0.81 Other | | 0.02757 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46923e+06 ave 1.46923e+06 max 1.46923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469227 Ave neighs/atom = 367.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72809364498, Press = -2.56667157795157 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 277.81385 -68976.766 0 -68833.161 362.19646 39734.216 19000 272.69491 -68980.111 0 -68839.151 754.18155 39732.221 Loop time of 29.638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.233 hours/ns, 33.741 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 | 29.291 | 29.291 | 29.291 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16585 | 0.16585 | 0.16585 | 0.0 | 0.56 Other | | 0.07532 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46907e+06 ave 1.46907e+06 max 1.46907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469070 Ave neighs/atom = 367.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788106943956, Press = -0.69907069638754 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 272.69491 -68980.111 0 -68839.151 754.18155 39732.221 20000 280.13503 -68976.837 0 -68832.032 -3520.2972 39741.139 Loop time of 29.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.313 hours/ns, 33.414 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 | 29.593 | 29.593 | 29.593 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075496 | 0.075496 | 0.075496 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.74 Other | | 0.03827 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46945e+06 ave 1.46945e+06 max 1.46945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469449 Ave neighs/atom = 367.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919693568049, Press = -1.93921801965105 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 280.13503 -68976.837 0 -68832.032 -3520.2972 39741.139 21000 272.31894 -68977.766 0 -68837.001 -695.47349 39735.626 Loop time of 29.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.229 hours/ns, 33.755 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 | 29.358 | 29.358 | 29.358 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065797 | 0.065797 | 0.065797 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.57 Other | | 0.03158 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46915e+06 ave 1.46915e+06 max 1.46915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469147 Ave neighs/atom = 367.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958336340777, Press = -5.51884395853054 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 272.31894 -68977.766 0 -68837.001 -695.47349 39735.626 22000 272.32909 -68976.693 0 -68835.923 9512.8174 39718.089 Loop time of 29.6434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.734 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 | 29.304 | 29.304 | 29.304 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090527 | 0.090527 | 0.090527 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21447 | 0.21447 | 0.21447 | 0.0 | 0.72 Other | | 0.03425 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46881e+06 ave 1.46881e+06 max 1.46881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468813 Ave neighs/atom = 367.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050139513971, Press = -0.937340754798268 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 272.32909 -68976.693 0 -68835.923 9512.8174 39718.089 23000 269.93378 -68978.827 0 -68839.295 -545.65609 39734.859 Loop time of 29.7719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.589 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 | 29.429 | 29.429 | 29.429 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078536 | 0.078536 | 0.078536 | 0.0 | 0.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.24551 | 0.24551 | 0.24551 | 0.0 | 0.82 Other | | 0.01896 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46902e+06 ave 1.46902e+06 max 1.46902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469025 Ave neighs/atom = 367.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019949084262, Press = 1.32728570601372 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 269.93378 -68978.827 0 -68839.295 -545.65609 39734.859 24000 270.36235 -68977.763 0 -68838.01 -5604.2726 39744.182 Loop time of 29.771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.590 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 | 29.488 | 29.488 | 29.488 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09036 | 0.09036 | 0.09036 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.54 Other | | 0.03129 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46914e+06 ave 1.46914e+06 max 1.46914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469136 Ave neighs/atom = 367.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984990918065, Press = -2.2835779472692 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 270.36235 -68977.763 0 -68838.01 -5604.2726 39744.182 25000 277.65234 -68978.878 0 -68835.356 1983.4264 39730.581 Loop time of 29.725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.907 ns/day, 8.257 hours/ns, 33.642 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 | 29.264 | 29.264 | 29.264 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.40 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.32367 | 0.32367 | 0.32367 | 0.0 | 1.09 Other | | 0.0189 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46917e+06 ave 1.46917e+06 max 1.46917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469171 Ave neighs/atom = 367.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90618591107, Press = -3.16741673271413 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 277.65234 -68978.878 0 -68835.356 1983.4264 39730.581 26000 271.24283 -68979.926 0 -68839.718 5450.6476 39723.965 Loop time of 29.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.102 hours/ns, 34.286 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.839 | 28.839 | 28.839 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095377 | 0.095377 | 0.095377 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21344 | 0.21344 | 0.21344 | 0.0 | 0.73 Other | | 0.01916 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46949e+06 ave 1.46949e+06 max 1.46949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469494 Ave neighs/atom = 367.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879383879548, Press = 0.932789534666406 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 271.24283 -68979.926 0 -68839.718 5450.6476 39723.965 27000 274.62505 -68979.857 0 -68837.9 -4355.8363 39741.25 Loop time of 25.5368 on 1 procs for 1000 steps with 4000 atoms Performance: 3.383 ns/day, 7.094 hours/ns, 39.159 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.205 | 25.205 | 25.205 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19656 | 0.19656 | 0.19656 | 0.0 | 0.77 Other | | 0.02053 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46944e+06 ave 1.46944e+06 max 1.46944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469439 Ave neighs/atom = 367.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948840840147, Press = -0.354857977869562 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 274.62505 -68979.857 0 -68837.9 -4355.8363 39741.25 28000 280.21817 -68976.777 0 -68831.929 -308.64519 39735.513 Loop time of 23.6582 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.572 hours/ns, 42.269 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.368 | 23.368 | 23.368 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067424 | 0.067424 | 0.067424 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17592 | 0.17592 | 0.17592 | 0.0 | 0.74 Other | | 0.04633 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46916e+06 ave 1.46916e+06 max 1.46916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469155 Ave neighs/atom = 367.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.014718796974, Press = -1.71270096981985 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 280.21817 -68976.777 0 -68831.929 -308.64519 39735.513 29000 271.2387 -68978.222 0 -68838.015 1780.962 39731.139 Loop time of 33.6756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.354 hours/ns, 29.695 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.201 | 33.201 | 33.201 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077258 | 0.077258 | 0.077258 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.34823 | 0.34823 | 0.34823 | 0.0 | 1.03 Other | | 0.04932 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46931e+06 ave 1.46931e+06 max 1.46931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469312 Ave neighs/atom = 367.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063484820797, Press = -0.821366480516567 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 271.2387 -68978.222 0 -68838.015 1780.962 39731.139 30000 271.9975 -68982.002 0 -68841.403 -886.70243 39734.336 Loop time of 34.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.552 hours/ns, 29.081 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 | 33.969 | 33.969 | 33.969 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27895 | 0.27895 | 0.27895 | 0.0 | 0.81 Other | | 0.03677 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46912e+06 ave 1.46912e+06 max 1.46912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469119 Ave neighs/atom = 367.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067607181475, Press = -0.388045461520295 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 271.9975 -68982.002 0 -68841.403 -886.70243 39734.336 31000 275.35024 -68978.386 0 -68836.054 -8681.1112 39749.45 Loop time of 34.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.498 ns/day, 9.606 hours/ns, 28.916 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 | 34.099 | 34.099 | 34.099 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.146 | 0.146 | 0.146 | 0.0 | 0.42 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.31626 | 0.31626 | 0.31626 | 0.0 | 0.91 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46928e+06 ave 1.46928e+06 max 1.46928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469279 Ave neighs/atom = 367.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.029516470433, Press = -1.95582274066766 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 275.35024 -68978.386 0 -68836.054 -8681.1112 39749.45 32000 268.47104 -68978.574 0 -68839.798 3002.701 39728.747 Loop time of 34.7437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.782 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 | 34.282 | 34.282 | 34.282 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29304 | 0.29304 | 0.29304 | 0.0 | 0.84 Other | | 0.03754 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46906e+06 ave 1.46906e+06 max 1.46906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469061 Ave neighs/atom = 367.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958685977475, Press = -3.23280678777431 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 268.47104 -68978.574 0 -68839.798 3002.701 39728.747 33000 272.90523 -68979.54 0 -68838.472 4723.7641 39725.41 Loop time of 34.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.611 hours/ns, 28.902 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 | 34.183 | 34. | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099155 | 0.099155 | 0.099155 | 0.0 | 0.31 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.19978 | 0.19978 | 0.19978 | 0.0 | 0.62 Other | | 0.02112 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4689e+06 ave 1.4689e+06 max 1.4689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468897 Ave neighs/atom = 367.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076119871243, Press = 2.78780353832015 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 289.28299 -68965.938 0 -68816.405 6245.8456 39728.312 34000 297.9627 -68965.372 0 -68811.352 -3005.1196 39744.844 Loop time of 31.5836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.773 hours/ns, 31.662 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 | 31.201 | 31.201 | 31.201 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23562 | 0.23562 | 0.23562 | 0.0 | 0.75 Other | | 0.03668 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46884e+06 ave 1.46884e+06 max 1.46884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468839 Ave neighs/atom = 367.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.105777175353, Press = -1.93133216920809 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 297.9627 -68965.372 0 -68811.352 -3005.1196 39744.844 35000 293.92461 -68969.207 0 -68817.274 -610.31883 39739.152 Loop time of 32.0972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.155 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 | 31.586 | 31.586 | 31.586 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.31013 | 0.31013 | 0.31013 | 0.0 | 0.97 Other | | 0.08062 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46851e+06 ave 1.46851e+06 max 1.46851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468509 Ave neighs/atom = 367.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.148187443111, Press = 1.82080080907182 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 293.92461 -68969.207 0 -68817.274 -610.31883 39739.152 36000 296.53452 -68969.827 0 -68816.545 976.24113 39736.225 Loop time of 31.7652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.824 hours/ns, 31.481 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 | 31.4 | 31.4 | 31.4 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075526 | 0.075526 | 0.075526 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25355 | 0.25355 | 0.25355 | 0.0 | 0.80 Other | | 0.03587 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46918e+06 ave 1.46918e+06 max 1.46918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469183 Ave neighs/atom = 367.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156809987559, Press = -0.427822646494267 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 296.53452 -68969.827 0 -68816.545 976.24113 39736.225 37000 291.66541 -68968.903 0 -68818.138 -2652.2141 39742.768 Loop time of 32.0398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.900 hours/ns, 31.211 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 | 31.527 | 31.527 | 31.527 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18043 | 0.18043 | 0.18043 | 0.0 | 0.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29574 | 0.29574 | 0.29574 | 0.0 | 0.92 Other | | 0.03701 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46925e+06 ave 1.46925e+06 max 1.46925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469254 Ave neighs/atom = 367.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09820775305, Press = 0.873932510887838 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 291.66541 -68968.903 0 -68818.138 -2652.2141 39742.768 38000 295.54117 -68967.747 0 -68814.979 5427.2703 39729.173 Loop time of 29.1654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.101 hours/ns, 34.287 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.803 | 28.803 | 28.803 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.2131 | 0.2131 | 0.2131 | 0.0 | 0.73 Other | | 0.03579 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4689e+06 ave 1.4689e+06 max 1.4689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468897 Ave neighs/atom = 367.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114594811038, Press = - = -0.485916272684299 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 254.56257 -68989.592 0 -68858.005 3885.5489 39722.75 39000 253.0111 -68989.671 0 -68858.887 2851.2751 39724.453 Loop time of 31.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.627 hours/ns, 32.200 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.681 | 30.681 | 30.681 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095592 | 0.095592 | 0.095592 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.83 Other | | 0.02052 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46963e+06 ave 1.46963e+06 max 1.46963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469633 Ave neighs/atom = 367.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860153613815, Press = -0.102606297088223 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 253.0111 -68989.671 0 -68858.887 2851.2751 39724.453 40000 254.17263 -68987.515 0 -68856.13 1302.2518 39728.011 Loop time of 21.7572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.962 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.486 | 21.486 | 21.486 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081499 | 0.081499 | 0.081499 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 0.78 Other | | 0.01968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4693e+06 ave 1.4693e+06 max 1.4693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469304 Ave neighs/atom = 367.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819920658964, Press = 0.0574929955829359 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 254.17263 -68987.515 0 -68856.13 1302.2518 39728.011 41000 250.52715 -68988.604 0 -68859.104 -795.09648 39731.174 Loop time of 26.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.287 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.758 | 25.758 | 25.758 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1195 | 0.1195 | 0.1195 | 0.0 | 0.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20508 | 0.20508 | 0.20508 | 0.0 | 0.79 Other | | 0.03536 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46953e+06 ave 1.46953e+06 max 1.46953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469534 Ave neighs/atom = 367.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82508620163, Press = -0.308536299215295 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 250.52715 -68988.604 0 -68859.104 -795.09648 39731.174 42000 257.61878 -68985.933 0 -68852.767 -2259.3571 39734.902 Loop time of 21.6812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.123 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.398 | 21.398 | 21.398 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090879 | 0.090879 | 0.090879 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17263 | 0.17263 | 0.17263 | 0.0 | 0.80 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4694e+06 ave 1.4694e+06 max 1.4694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469397 Ave neighs/atom = 367.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868815620903, Press = -0.912351018765939 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 257.61878 -68985.933 0 -68852.767 -2259.3571 39734.902 43000 251.39239 -68990.348 0 -68860.4 -1407.9509 39731.656 Loop time of 21.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.041 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078648 | 0.078648 | 0.078648 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13025 | 0.13025 | 0.13025 | 0.0 | 0.60 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46934e+06 ave 1.46934e+06 max 1.46934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469339 Ave neighs/atom = 367.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898411421335, Press = -1.42001180838693 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 251.39239 -68990.348 0 -68860.4 -1407.9509 39731.656 44000 252.7679 -68988.837 0 -68858.179 1552.8563 39727.04 Loop time of 22.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.750 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.06 | 22.06 | 22.06 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074937 | 0.074937 | 0.074937 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18006 | 0.18006 | 0.18006 | 0.0 | 0.81 Other | | 0.03185 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46948e+06 ave 1.46948e+06 max 1.46948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469481 Ave neighs/atom = 367.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89949381586, Press = -1.61741410130297 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 252.7679 -68988.837 0 -68858.179 1552.8563 39727.04 45000 250.29548 -68986.469 0 -68857.088 6352.7222 39719.488 Loop time of 20.979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.118 ns/day, 5.827 hours/ns, 47.667 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07283 | 0.07283 | 0.07283 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20267 | 0.20267 | 0.20267 | 0.0 | 0.97 Other | | 0.03235 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46954e+06 ave 1.46954e+06 max 1.46954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469537 Ave neighs/atom = 367.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.864646488594, Press = -1.07836532036649 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 250.29548 -68986.469 0 -68857.088 6352.7222 39719.488 46000 256.06426 -68991.016 0 -68858.653 7343.8377 39716.114 Loop time of 19.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.485 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064298 | 0.064298 | 0.064298 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.77 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46934e+06 ave 1.46934e+06 max 1.46934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469343 Ave neighs/atom = 367.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849920615043, Press = -0.589713812316121 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 256.06426 -68991.016 0 -68858.653 7343.8377 39716.114 47000 255.80548 -68987.603 0 -68855.375 8939.6994 39714.685 Loop time of 19.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.182 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062329 | 0.062329 | 0.062329 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1306 | 0.1306 | 0.1306 | 0.0 | 0.66 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46962e+06 ave 1.46962e+06 max 1.46962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469616 Ave neighs/atom = 367.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83449010294, Press = 0.432523466077429 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 255.80548 -68987.603 0 -68855.375 8939.6994 39714.685 48000 253.76144 -68989.869 0 -68858.697 2967.0833 39724.216 Loop time of 17.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.943 hours/ns, 56.191 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 | 17.552 | 17.552 | 17.552 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054376 | 0.054376 | 0.054376 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.89 Other | | 0.03213 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46975e+06 ave 1.46975e+06 max 1.46975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469749 Ave neighs/atom = 367.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836565768992, Press = 0.627002308242735 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 253.76144 -68989.869 0 -68858.697 2967.0833 39724.216 49000 254.39861 -68987.337 0 -68855.836 -954.89806 39732.064 Loop time of 21.1143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.361 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 | 20.797 | 20.797 | 20.797 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070982 | 0.070982 | 0.070982 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21828 | 0.21828 | 0.21828 | 0.0 | 1.03 Other | | 0.02823 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46925e+06 ave 1.46925e+06 max 1.46925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1469248 Ave neighs/atom = 3uilds = 0 Dangerous builds = 0 flag: Temp = 333.260025575735, Press = 1.52930973888513 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 337.45009 -68952.448 0 -68778.016 8952.3312 39729.721 50000 328.22209 -68945.351 0 -68775.689 -1887.0322 39751.192 Loop time of 27.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 3.174 ns/day, 7.561 hours/ns, 36.739 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.932 | 26.932 | 26.932 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062413 | 0.062413 | 0.062413 | 0.0 | 0.23 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19449 | 0.19449 | 0.19449 | 0.0 | 0.71 Other | | 0.03001 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46855e+06 ave 1.46855e+06 max 1.46855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468551 Ave neighs/atom = 367.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.246100759001, Press = 0.496198982541963 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 328.22209 -68945.351 0 -68775.689 -1887.0322 39751.192 51000 333.25705 -68949.232 0 -68776.968 -2753.7355 39751.364 Loop time of 26.369 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.325 hours/ns, 37.923 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.031 | 26.031 | 26.031 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08436 | 0.08436 | 0.08436 | 0.0 | 0.32 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.23354 | 0.23354 | 0.23354 | 0.0 | 0.89 Other | | 0.0201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46808e+06 ave 1.46808e+06 max 1.46808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468083 Ave neighs/atom = 367.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196064926871, Press = -0.486555922046645 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.25705 -68949.232 0 -68776.968 -2753.7355 39751.364 52000 332.76964 -68945.012 0 -68773 2528.7395 39743.627 Loop time of 20.5547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.203 ns/day, 5.710 hours/ns, 48.651 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.302 | 20.302 | 20.302 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074245 | 0.074245 | 0.074245 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.77 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46839e+06 ave 1.46839e+06 max 1.46839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468386 Ave neighs/atom = 367.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17009209446, Press = -0.724843777385757 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 332.76964 -68945.012 0 -68773 2528.7395 39743.627 53000 332.83335 -68942.974 0 -68770.929 7588.0717 39735.519 Loop time of 20.583 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.584 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.35 | 20.35 | 20.35 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05029 | 0.05029 | 0.05029 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.65 Other | | 0.04772 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46851e+06 ave 1.46851e+06 max 1.46851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468506 Ave neighs/atom = 367.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144609815417, Press = 1.13187988430929 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 332.83335 -68942.974 0 -68770.929 7588.0717 39735.519 54000 332.84849 -68948.442 0 -68776.389 -7225.9755 39759.466 Loop time of 22.3126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.872 ns/day, 6.198 hours/ns, 44.818 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.015 | 22.015 | 22.015 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052818 | 0.052818 | 0.052818 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20055 | 0.20055 | 0.20055 | 0.0 | 0.90 Other | | 0.04443 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46851e+06 ave 1.46851e+06 max 1.46851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468508 Ave neighs/atom = 367.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144794385338, Press = 1.39639359017596 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 332.84849 -68948.442 0 -68776.389 -7225.9755 39759.466 55000 330.69378 -68944.609 0 -68773.669 -6254.3606 39759.116 Loop time of 22.7986 on 1 procs for 1000 steps with 4000 atoms Performance: 3.790 ns/day, 6.333 hours/ns, 43.862 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.537 | 22.537 | 22.537 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077125 | 0.077125 | 0.077125 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14738 | 0.14738 | 0.14738 | 0.0 | 0.65 Other | | 0.03731 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46817e+06 ave 1.46817e+06 max 1.46817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468173 Ave neighs/atom = 367.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151049441716, Press = -0.892999932382338 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 330.69378 -68944.609 0 -68773.669 -6254.3606 39759.116 56000 331.99012 -68947.11 0 -68775.501 658.57732 39746.128 Loop time of 18.2512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.791 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071613 | 0.071613 | 0.071613 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.83 Other | | 0.03526 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46805e+06 ave 1.46805e+06 max 1.46805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468051 Ave neighs/atom = 367.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100947279729, Press = -0.429834232164623 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 331.99012 -68947.11 0 -68775.501 658.57732 39746.128 57000 326.3312 -68946.104 0 -68777.42 4583.079 39739.484 Loop time of 21.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.417 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 | 20.831 | 20.831 | 20.831 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058462 | 0.058462 | 0.058462 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17218 | 0.17218 | 0.17218 | 0.0 | 0.82 Other | | 0.02762 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46817e+06 ave 1.46817e+06 max 1.46817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468173 Ave neighs/atom = 367.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097060283252, Press = 0.667802050621917 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 326.3312 -68946.104 0 -68777.42 4583.079 39739.484 58000 341.07701 -68948.75 0 -68772.443 -4506.8882 39754.693 Loop time of 23.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.017 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.468 | 23.468 | 23.468 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077776 | 0.077776 | 0.077776 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22293 | 0.22293 | 0.22293 | 0.0 | 0.94 Other | | 0.03074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46846e+06 ave 1.46846e+06 max 1.46846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468464 Ave neighs/atom = 367.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052294315808, Press = 0.742209509986544 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 341.07701 -68948.75 0 -68772.443 -4506.8882 39754.693 59000 334.30658 -68949.169 0 -68776.362 -9118.9476 39762.544 Loop time of 22.9759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.760 ns/day, 6.382 hours/ns, 43.524 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.714 | 22.714 | 22.714 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12539 | 0.12539 | 0.12539 | 0.0 | 0.55 Other | | 0.02961 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46797e+06 ave 1.46797e+06 max 1.46797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1467973 Ave neighs/atom = 366.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057131313079, Press = -1.10325263273476 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 334.30658 -68949.169 0 -68776.362 -9118.9476 39762.544 60000 334.19407 -68944.211 0 -68771.462 5400.5533 39738.887 Loop time of 23.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.602 ns/day, 6.663 hours/ns, 41.691 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.688 | 23.688 | 23.688 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17807 | 0.17807 | 0.17807 | 0.0 | 0.74 Other | | 0.02003 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46826e+06 ave 1.46826e+06 max 1.46826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468260 Ave neighs/atom = 367.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049280040308, Press = -1.09921728519432 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 334.19407 -68944.211 0 -68771.462 5400.5533 39738.887 61000 330.96186 -68948.561 0 -68777.483 5119.0549 39737.7 Loop time of 22.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.270 hours/ns, 44.304 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 | 22.247 | 22.247 | 22.247 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086887 | 0.086887 | 0.086887 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21635 | 0.21635 | 0.21635 | 0.0 | 0.96 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46859e+06 ave 1.46859e+06 max 1.46859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468589 Ave neighs/atom = 367.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024478047831, Press = 0.600634579715318 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 330.96186 -68948.561 0 -68777.483 5119.0549 39737.7 62000 329.67368 -68945.691 0 -68775.279 -1112.9039 39749.681 Loop time of 20.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.221 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.452 | 20.452 | 20.452 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061728 | 0.061728 | 0.061728 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19516 | 0.19516 | 0.19516 | 0.0 | 0.94 Other | | 0.02862 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46856e+06 ave 1.46856e+06 max 1.46856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468560 Ave neighs/atom = 367.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056130936241, Press = 0.356053756097922 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 329.67368 -68945.691 0 -68775.279 -1112.9039 39749.681 63000 340.90743 -68945.774 0 -68769.555 -3535.6106 39754.118 Loop time of 16.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 5.197 ns/day, 4.618 hours/ns, 60.147 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.423 | 16.423 | 16.423 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051846 | 0.051846 | 0.051846 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.79 Other | | 0.02003 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46814e+06 ave 1.46814e+06 max 1.46814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468137 Ave neighs/atom = 367.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081656940418, Press = -0.329246858154479 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 340.90743 -68945.774 0 -68769.555 -3535.6106 39754.118 64000 336.5095 -68950.596 0 -68776.65 -26.143875 39746.098 Loop time of 16.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 5.269 ns/day, 4.555 hours/ns, 60.983 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.196 | 16.196 | 16.196 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054224 | 0.054224 | 0.054224 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.78 Other | | 0.0199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4682e+06 ave 1.4682e+06 max 1.4682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468199 Ave neighs/atom = 367.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121624261237, Press = -0.75388479884184 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 336.5095 -68950.596 0 -68776.65 -26.143875 39746.098 65000 332.219 -68945.667 0 -68773.939 9369.7246 39731.347 Loop time of 14.9732 on 1 procs for 1000 steps with 4000 atoms Performance: 5.770 ns/day, 4.159 hours/ns, 66.786 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.789 | 14.789 | 14.789 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049077 | 0.049077 | 0.049077 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11534 | 0.11534 | 0.11534 | 0.0 | 0.77 Other | | 0.01958 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46845e+06 ave 1.46845e+06 max 1.46845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468454 Ave neighs/atom = 367.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.132948913187, Press = 0.621990009094064 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 332.219 -68945.667 0 -68773.939 9369.7246 39731.347 66000 332.30703 -68948.676 0 -68776.903 -1478.5617 39749.258 Loop time of 15.1943 on 1 procs for 1000 steps with 4000 atoms Performance: 5.686 ns/day, 4.221 hours/ns, 65.814 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.01 | 15.01 | 15.01 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048879 | 0.048879 | 0.048879 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11626 | 0.11626 | 0.11626 | 0.0 | 0.77 Other | | 0.01919 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46866e+06 ave 1.46866e+06 max 1.46866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468655 Ave neighs/atom = 367.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116140515511, Press = 1.22647343741489 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 332.30703 -68948.676 0 -68776.903 -1478.5617 39749.258 67000 333.78839 -68946.897 0 -68774.358 -7965.0149 39761.423 Loop time of 13.9158 on 1 procs for 1000 steps with 4000 atoms Performance: 6.209 ns/day, 3.866 hours/ns, 71.861 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 | 13.75 | 13.75 | 13.75 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044316 | 0.044316 | 0.044316 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.75 Other | | 0.01763 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46822e+06 ave 1.46822e+06 max 1.46822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468219 Ave neighs/atom = 367.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.11670094311, Press = -0.33047654700933 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 333.78839 -68946.897 0 -68774.358 -7965.0149 39761.423 68000 340.58828 -68945.973 0 -68769.919 -589.16284 39748.904 Loop time of 13.7591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.679 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 | 13.595 | 13.595 | 13.595 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043941 | 0.043941 | 0.043941 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.75 Other | | 0.01707 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46818e+06 ave 1.46818e+06 max 1.46818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468175 Ave neighs/atom = 367.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121976408345, Press = -0.863227182370546 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 340.58828 -68945.973 0 -68769.919 -589.16284 39748.904 69000 331.38816 -68947.426 0 -68776.127 4512.0107 39739.251 Loop time of 13.7981 on 1 procs for 1000 steps with 4000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.474 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 | 13.633 | 13.633 | 13.633 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044138 | 0.044138 | 0.044138 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.75 Other | | 0.01735 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.46833e+06 ave 1.46833e+06 max 1.46833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468327 Ave neighs/atom = 367.082 Neighbor list builds = 0 Dangerous builds = 0 39747.4389739485 ALL DONE Total wall time: 0:28:55