LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63069 3.63069 3.63069 Created orthogonal box = (0 0 0) to (36.3069 36.3069 36.3069) 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 = 11.4079 ghost atom cutoff = 11.4079 binsize = 5.70395, 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 -68085.436 0 -67954.58 2920.457 47859.311 1000 262.45593 -67953.162 0 -67817.496 6490.7416 47910.692 Loop time of 23.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.515 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.164 | 23.164 | 23.164 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083805 | 0.083805 | 0.083805 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23248 | 0.23248 | 0.23248 | 0.0 | 0.99 Other | | 0.04088 | | | 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: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 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 262.45593 -67953.162 0 -67817.496 6490.7416 47910.692 2000 255.7175 -67954.875 0 -67822.692 579.17922 47924.938 Loop time of 27.3315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.588 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.92 | 26.92 | 26.92 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087345 | 0.087345 | 0.087345 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27901 | 0.27901 | 0.27901 | 0.0 | 1.02 Other | | 0.045 | | | 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: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404187 Ave neighs/atom = 351.047 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 255.7175 -67954.875 0 -67822.692 579.17922 47924.938 3000 251.47152 -67955.048 0 -67825.06 2827.2201 47918.808 Loop time of 32.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.337 timesteps/s 50.7% CPU use with 1 MPI tasks x penMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.957 | 30.957 | 30.957 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096109 | 0.096109 | 0.096109 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.48 Other | | 0.03788 | | | 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404157 Ave neighs/atom = 351.039 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 311.41929 -67924.162 0 -67763.186 176.7433 47941.583 4000 333.83573 -67928.735 0 -67756.172 -1773.1818 47945.298 Loop time of 31.764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 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 | 31.461 | 31.461 | 31.461 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083895 | 0.083895 | 0.083895 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19744 | 0.19744 | 0.19744 | 0.0 | 0.62 Other | | 0.02205 | | | 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: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403939 Ave neighs/atom = 350.985 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 333.83573 -67928.735 0 -67756.172 -1773.1818 47945.298 5000 304.50885 -67921.797 0 -67764.393 -1485.6849 47946.779 Loop time of 31.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.624 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 | 31.147 | 31.147 | 31.147 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 0.87 Other | | 0.06999 | | | 0.22 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: 1.40426e+06 ave 1.40426e+06 max 1.40426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404262 Ave neighs/atom = 351.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.990946294388, Press = 11.2127838218374 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 50000 285.67855 -67932.592 0 -67784.921 2885.9161 47929.994 6000 297.95772 -67932.379 0 -67778.362 -3521.7541 47947.196 Loop time of 34.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.601 hours/ns, 28.932 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 | 34.168 | 34.168 | 34.168 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087965 | 0.087965 | 0.087965 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24725 | 0.24725 | 0.24725 | 0.0 | 0.72 Other | | 0.06024 | | | 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: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404198 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098165781761, Press = 11.2551507302701 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 297.95772 -67932.379 0 -67778.362 -3521.7541 47947.196 7000 300.79027 -67937.097 0 -67781.615 -3649.2885 47945.344 Loop time of 34.5267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.963 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 | 34.088 | 34.088 | 34.088 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.28173 | 0.28173 | 0.28173 | 0.0 | 0.82 Other | | 0.05275 | | | 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: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404117 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871127608732, Press = -36.1170044967169 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 300.79027 -67937.097 0 -67781.615 -3649.2885 47945.344 8000 289.16644 -67936.551 0 -67787.077 7579.5142 47916.233 Loop time of 34.4685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.575 hours/ns, 29.012 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 | 34.037 | 34.037 | 34.037 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26879 | 0.26879 | 0.26879 | 0.0 | 0.78 Other | | 0.02137 | | | 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: 1.40425e+06 ave 1.40425e+06 max 1.40425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404248 Ave neighs/atom = 351.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768537836724, Press = 12.0610794334522 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 289.16644 -67936.551 0 -67787.077 7579.5142 47916.233 9000 291.11869 -67931.057 0 -67780.575 -4033.8043 47948.818 Loop time of 34.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.963 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.022 | 34.022 | 34.022 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.28999 | 0.28999 | 0.28999 | 0.0 | 0.84 Other | | 0.06016 | | | 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: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403881 Ave neighs/atom = 350.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.535291801731, Press = -1.12219510500462 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 291.11869 -67931.057 0 -67780.575 -4033.8043 47948.818 10000 292.4498 -67932.201 0 -67781.03 1863.9875 47933.087 Loop time of 31.7393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.376 | 31.376 | 31.376 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087971 | 0.087971 | 0.087971 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.22331 | 0.22331 | 0.22331 | 0.0 | 0.70 Other | | 0.05195 | | | 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: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404006 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.277572298103, Press = -5.40051139209812 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 292.4498 -67932.201 0 -67781.03 1863.9875 47933.087 11000 288.77175 -67932.33 0 -67783.06 951.43592 47935.263 Loop time of 29.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.942 ns/day, 8.157 hours/ns, 34.056 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 | 29.097 | 29.097 | 29.097 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083247 | 0.083247 | 0.083247 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.48 Other | | 0.04086 | | | 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: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403864 Ave neighs/atom = 350.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.435823910806, Press = 5.77422284342084 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 288.77175 -67932.33 0 -67783.06 951.43592 47935.263 12000 290.34229 -67930.751 0 -67780.67 -4263.9997 47949.507 Loop time of 29.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.960 ns/day, 8.108 hours/ns, 34.260 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 | 28.846 | 28.846 | 28.846 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12288 | 0.12288 | 0.12288 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.68 Other | | 0.02012 | | | 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: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404130 Ave neighs/atom = 351.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821215863783, Press = -5.78370739532194 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 290.34229 -67930.751 0 -67780.67 -4263.9997 47949.507 13000 295.26717 -67929.804 0 -67777.177 7968.0155 47918.512 Loop time of 29.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.058 hours/ns, 34.473 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.682 | 28.682 | 28.682 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081807 | 0.081807 | 0.081807 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.20484 | 0.20484 | 0.20484 | 0.0 | 0.71 Other | | 0.03905 | | | 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: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404061 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934852212781, Press = 0.636099318719964 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 295.26717 -67929.804 0 -67777.177 7968.0155 47918.512 14000 288.65279 -67933.545 0 -67784.338 -6717.3925 47954.606 Loop time of 29.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.164 hours/ns, 34.024 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 | 29.018 | 29.018 | 29.018 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.70 Other | | 0.05155 | | | 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: 1.40426e+06 ave 1.40426e+06 max 1.40426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404262 Ave neighs/atom = 351.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.163649847111, Press = 7.04164093014246 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 288.65279 -67933.545 0 -67784.338 -6717.3925 47954.606 15000 296.69157 -67934.695 0 -67781.332 -2319.1218 47942.963 Loop time of 29.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.933 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 | 29.121 | 29.121 | 29.121 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067196 | 0.067196 | 0.067196 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20965 | 0.20965 | 0.20965 | 0.0 | 0.71 Other | | 0.07179 | | | 0.24 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404158 Ave neighs/atom = 351.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.124817000091, Press = -4.99814102653871 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 296.69157 -67934.695 0 -67781.332 -2319.1218 47942.963 16000 290.56614 -67931.255 0 -67781.058 4269.4786 47927.185 Loop time of 29.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.147 hours/ns, 34.096 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 | 28.875 | 28.875 | 28.875 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.28949 | 0.28949 | 0.28949 | 0.0 | 0.99 Other | | 0.03107 | | | 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: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403883 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928048674767, Press = 1.75882530251673 Setting up Verlet run ... Unit style : metal Current step : 16000 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 16000 290.56614 -67931.255 0 -67781.058 4269.4786 47927.185 17000 293.51972 -67933.4 0 -67781.677 -4778.3909 47949.785 Loop time of 29.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.208 hours/ns, 33.843 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 | 29.176 | 29.176 | 29.176 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14356 | 0.14356 | 0.14356 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19675 | 0.19675 | 0.19675 | 0.0 | 0.67 Other | | 0.03192 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403978 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863783896501, Press = -0.410889441515484 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 293.51972 -67933.4 0 -67781.677 -4778.3909 47949.785 18000 296.92173 -67931.37 0 -67777.888 2923.2659 47930.807 Loop time of 29.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.950 ns/day, 8.134 hours/ns, 34.149 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 | 28.888 | 28.888 | 28.888 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20776 | 0.20776 | 0.20776 | 0.0 | 0.71 Other | | 0.06956 | | | 0.24 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: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403939 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859815538147, Press = -2.56049139666398 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 296.92173 -67931.37 0 -67777.888 2923.2659 47930.807 19000 293.80503 -67932.361 0 -67780.49 4523.0709 47926.169 Loop time of 29.5159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.880 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 | 29.232 | 29.232 | 29.232 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099396 | 0.099396 | 0.099396 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.56 Other | | 0.01974 | | | 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 1.40432e+06 ave 1.40432e+06 max 1.40432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404316 Ave neighs/atom = 351.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89739323244, Press = 2.39378240461273 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 249.58586 -67953.64 0 -67824.626 -1557.3247 47930.83 20000 252.04248 -67956.604 0 -67826.321 -2672.3812 47932.461 Loop time of 31.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.527 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 | 31.36 | 31.36 | 31.36 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097203 | 0.097203 | 0.097203 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.67 Other | | 0.04995 | | | 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: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404110 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919756290502, Press = 2.96027442598936 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 252.04248 -67956.604 0 -67826.321 -2672.3812 47932.461 21000 256.18964 -67954.634 0 -67822.207 -3347.3354 47935.28 Loop time of 30.5147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.831 ns/day, 8.476 hours/ns, 32.771 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.14 | 30.14 | 30.14 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087629 | 0.087629 | 0.087629 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.25154 | 0.25154 | 0.25154 | 0.0 | 0.82 Other | | 0.03517 | | | 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: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404119 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832140016244, Press = 3.50503768825574 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 256.18964 -67954.634 0 -67822.207 -3347.3354 47935.28 22000 251.27191 -67953.452 0 -67823.567 -2470.4981 47933.419 Loop time of 31.3686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.713 hours/ns, 31.879 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 | 30.805 | 30.805 | 30.805 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.33867 | 0.33867 | 0.33867 | 0.0 | 1.08 Other | | 0.1096 | | | 0.35 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: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404146 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862445457005, Press = 3.80295475294888 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 251.27191 -67953.452 0 -67823.567 -2470.4981 47933.419 23000 259.00633 -67954.626 0 -67820.743 -3063.9691 47934.591 Loop time of 31.2591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.764 ns/day, 8.683 hours/ns, 31.991 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 | 30.82 | 30.82 | 30.82 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.52 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.58 Other | | 0.09681 | | | 0.31 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: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404145 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904385700691, Press = 4.36121918195418 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 259.00633 -67954.626 0 -67820.743 -3063.9691 47934.591 24000 252.79347 -67953.477 0 -67822.805 -2281.2108 47932.952 Loop time of 24.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.671 hours/ns, 41.641 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.683 | 23.683 | 23.683 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098768 | 0.098768 | 0.098768 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2113 | 0.2113 | 0.2113 | 0.0 | 0.88 Other | | 0.02158 | | | 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: 1.40429e+06 ave 1.40429e+06 max 1.40429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404289 Ave neighs/atom = 351.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995698260564, Press = 5.51838830443265 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 252.79347 -67953.477 0 -67822.805 -2281.2108 47932.952 25000 258.18619 -67954.941 0 -67821.482 421.48075 47925.383 Loop time of 31.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.215 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.617 | 30.617 | 30.617 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14355 | 0.14355 | 0.14355 | 0.0 | 0.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.23502 | 0.23502 | 0.23502 | 0.0 | 0.76 Other | | 0.04654 | | | 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404156 Ave neighs/atom = 351.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974573187354, Press = 5.17396461822463 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 258.18619 -67954.941 0 -67821.482 421.48075 47925.383 26000 247.75796 -67954.559 0 -67826.49 1591.8438 47922.187 Loop time of 28.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.690 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.435 | 28.435 | 28.435 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.26814 | 0.26814 | 0.26814 | 0.0 | 0.93 Other | | 0.02065 | | | 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: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403972 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907932590966, Press = 3.83953988982277 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 247.75796 -67954.559 0 -67826.49 1591.8438 47922.187 27000 256.91384 -67954.263 0 -67821.461 -242.36997 47927.317 Loop time of 28.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.875 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.279 | 28.279 | 28.279 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20794 | 0.20794 | 0.20794 | 0.0 | 0.73 Other | | 0.07672 | | | 0.27 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: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404020 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856068195607, Press = 3.43505887735127 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 256.91384 -67954.263 0 -67821.461 -242.36997 47927.317 28000 252.25701 -67953.048 0 -67822.654 1638.6517 47922.888 Loop time of 26.3626 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.323 hours/ns, 37.933 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.947 | 25.947 | 25.947 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.51 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.26216 | 0.26216 | 0.26216 | 0.0 | 0.99 Other | | 0.02026 | | | 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: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404002 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841444813093, Press = 3.18371307996236 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 252.25701 -67953.048 0 -67822.654 1638.6517 47922.888 29000 250.96995 -67953.185 0 -67823.456 2147.028 47921.553 Loop time of 28.7525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.987 hours/ns, 34.780 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.35 | 28.35 | 28.35 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09401 | 0.09401 | 0.09401 | 0.0 | 0.33 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24775 | 0.24775 | 0.24775 | 0.0 | 0.86 Other | | 0.06043 | | | 0.21 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: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403899 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867397736045, Press = 2.77949977168295 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 250.96995 -67953.185 0 -67823.456 2147.028 47921.553 30000 248.60673 -67956.015 0 -67827.508 4436.4366 47914.237 Loop time of 28.5731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.024 ns/day, 7.937 hours/ns, 34.998 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.195 | 28.195 | 28.195 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19274 | 0.19274 | 0.19274 | 0.0 | 0.67 Other | | 0.0798 | | | 0.28 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: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404230 Ave neighs/atom = 351.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783430549594, Press = 3.06439339614762 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 248.60673 -67956.015 0 -67827.508 4436.4366 47914.237 31000 253.44196 -67953.187 0 -67822.18 5250.2248 47913.543 Loop time of 28.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.003 hours/ns, 34.708 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.5 | 28.5 | 28.5 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075796 | 0.075796 | 0.075796 | 0.0 | 0.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21554 | 0.21554 | 0.21554 | 0.0 | 0.75 Other | | 0.0203 | | | 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: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404135 Ave neighs/atom = 351.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773254267738, Press = 2.59219031840441 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 253.44196 -67953.187 0 -67822.18 5250.2248 47913.543 32000 251.36797 -67953.52 0 -67823.585 5964.6318 47911.53 Loop time of 28.887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.991 ns/day, 8.024 hours/ns, 34.618 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 | 28.531 | 28.531 | 28.531 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078389 | 0.078389 | 0.078389 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.245 | 0.245 | 0.245 | 0.0 | 0.85 Other | | 0.03264 | | | 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: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404185 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778626489428, Press = 1.88478295431238 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 251.36797 -67953.52 0 -67823.585 5964.6318 47911.53 33000 252.15278 -67953.812 0 -67823.471 3882.9352 47916.789 Loop time of 28.7508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.782 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.28 | 28.28 | 28.28 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.32315 | 0.32315 | 0.32315 | 0.0 | 1.12 Other | | 0.02066 | | | 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: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404121 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790503029332, Press = 1.36428348425554 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 252.15278 -67953.812 0 -67823.471 3882.9352 47916.789 34000 250.45232 -67951.911 0 -67822.449 905.53581 47925.314 Loop time of 28.4321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.898 hours/ns, 35.172 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 | 28.143 | 28.143 | 28.143 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050237 | 0.050237 | 0.050237 | 0.0 | 0.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.2188 | 0.2188 | 0.2188 | 0.0 | 0.77 Other | | 0.02027 | | | 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: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404150 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.738826931688, Press = 1.38822445646761 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 250.45232 -67951.911 0 -67822.449 905.53581 47925.314 35000 251.59376 -67955.495 0 -67825.444 -811.68997 47928.169 Loop time of 25.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 3.347 ns/day, 7.170 hours/ns, 38.741 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.508 | 25.508 | 25.508 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079754 | 0.079754 | 0.079754 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.73 Other | | 0.03649 | | | 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: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403944 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.744233977894, Press = 1.68778606499199 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 251.59376 -67955.495 0 -67825.444 -811.68997 47928.169 36000 256.54116 -67954.188 0 -67821.579 -873.96214 47929.069 Loop time of 20.1675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.284 ns/day, 5.602 hours/ns, 49.585 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.917 | 19.917 | 19.917 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066319 | 0.066319 | 0.066319 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 0.81 Other | | 0.02059 | | | 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: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404199 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.735176482216, Press = 1.59564721248738 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 256.54116 -67954.188 0 -67821.579 -873.96214 47929.069 37000 255.73238 -67958.799 0 -67826.608 -1224.4112 47927.867 Loop time of 20.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.959 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089414 | 0.089414 | 0.089414 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19556 | 0.19556 | 0.19556 | 0.0 | 0.96 Other | | 0.02131 | | | 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: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404111 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.715106503032, Press = 1.50116231883594 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 255.73238 -67958.799 0 -67826.608 -1224.4112 47927.867 38000 253.33148 -67954.219 0 -67823.269 -671.86012 47928.416 Loop time of 22.0013 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.452 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.728 | 21.728 | 21.728 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054388 | 0.054388 | 0.054388 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1819 | 0.1819 | 0.1819 | 0.0 | 0.83 Other | | 0.03679 | | | 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: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404179 Ave neighs/atom = 351.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.720467593784, Press = 1.19310794812799 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 253.33148 -67954.219 0 -67823.269 -671.86012 47928.416 39000 250.5325 -67951.637 0 -67822.134 -3478.2193 47936.733 Loop time of 17.2694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.003 ns/day, 4.797 hours/ns, 57.906 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.054 | 17.054 | 17.054 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051707 | 0.051707 | 0.051707 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.83 Other | | 0.02049 | | | 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: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404050 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.706780367956, Press = 0.878570535755132 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 250.5325 -67951.637 0 -67822.134 -3478.2193 47936.733 40000 251.45188 -67956.142 0 -67826.164 -7653.5065 47945.614 Loop time of 17.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.784 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.037 | 17.037 | 17.037 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085094 | 0.085094 | 0.085094 | 0.0 | 0.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.92 Other | | 0.02433 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403975 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.711475079476, Press = 0.927629135400096 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 251.45188 -67956.142 0 -67826.164 -7653.5065 47945.614 41000 256.10757 -67953.476 0 -67821.091 -5872.6049 47942.273 Loop time of 16.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 5.297 ns/day, 4.531 hours/ns, 61.310 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.11 | 16.11 | 16.11 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05029 | 0.05029 | 0.05029 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.72 Other | | 0.033 | | | 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: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404033 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.6876301437, Press = 1.33509898771067 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 256.10757 -67953.476 0 -67821.091 -5872.6049 47942.273 42000 249.62484 -67957.665 0 -67828.632 -2188.9987 47930.618 Loop time of 17.9748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.634 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.746 | 17.746 | 17.746 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.86 Other | | 0.02074 | | | 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: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403906 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.682293148447, Press = 1.7477181680984 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 249.62484 -67957.665 0 -67828.632 -2188.9987 47930.618 43000 256.84129 -67954.25 0 -67821.486 -591.99279 47928.295 Loop time of 18.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.994 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052791 | 0.052791 | 0.052791 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12374 | 0.12374 | 0.12374 | 0.0 | 0.67 Other | | 0.02521 | | | 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: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404180 Ave neighs/atom = 351.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.664245499792, Press = 1.49358873716411 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 256.84129 -67954.25 0 -67821.486 -591.99279 47928.295 44000 250.74555 -67953.818 0 -67824.205 -421.14979 47927.824 Loop time of 21.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 4.020 ns/day, 5.970 hours/ns, 46.527 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070091 | 0.070091 | 0.070091 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.75 Other | | 0.02191 | | | 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: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404061 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.649889688694, Press = 1.92466113630082 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 250.74555 -67953.818 0 -67824.205 -421.14979 47927.824 45000 257.05625 -67952.262 0 -67819.387 455.76296 47926.479 Loop time of 17.5174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.086 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 | 17.306 | 17.306 | 17.306 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059755 | 0.059755 | 0.059755 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.75 Other | | 0.02054 | | | 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: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404095 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.680266747957, Press = 1.98413694408593 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 257.05625 -67952.262 0 -67819.387 455.76296 47926.479 46000 255.92763 -67954.555 0 -67822.263 5777.3227 47911.609 Loop time of 18.839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.081 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051576 | 0.051576 | 0.051576 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17576 | 0.17576 | 0.17576 | 0.0 | 0.93 Other | | 0.03058 | | | 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: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404083 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.706885550838, Press = 3.18610510471254 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 255.92763 -67954.555 0 -67822.263 5777.3227 47911.609 47000 252.31681 -67950.928 0 -67820.502 7889.6388 47907.707 Loop time of 18.8149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.149 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050751 | 0.050751 | 0.050751 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 0.77 Other | | 0.0325 | | | 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: 1.40432e+06 ave 1.40432e+06 max 1.40432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404318 Ave neighs/atom = 351.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.753733937326, Press = 2.62887539576046 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 252.31681 -67950.928 0 -67820.502 7889.6388 47907.707 48000 252.88552 -67954.759 0 -67824.04 2693.71 47919.506 Loop time of 19.7698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.582 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.537 | 19.537 | 19.537 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064353 | 0.064353 | 0.064353 | 0.0 | 0.33 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.74 Other | | 0.02073 | | | 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: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404202 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.765722997582, Press = 1.61674321797741 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 252.88552 -67954.759 0 -67824.04 2693.71 47919.506 49000 252.95787 -67953.809 0 -67823.052 1915.482 47921.87 Loop time of 17.5913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.846 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.377 | 17.377 | 17.377 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059955 | 0.059955 | 0.059955 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.76 Other | | 0.02001 | | | 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: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404053 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804093560489, Press = 1.42872191052517 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 252.95787 -67953.809 0 -67823.052 1915.482 47921.87 50000 247.07097 -67952.461 0 -67824.748 2134.5499 47921.777 Loop time of 19.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.763 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.452 | 19.452 | 19.452 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065079 | 0.065079 | 0.065079 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14524 | 0.14524 | 0.14524 | 0.0 | 0.74 Other | | 0.03694 | | | 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: 1.40422e+06 ave 1.40422e+06 max 1.40422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404220 Ave neighs/atom = 351.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838079694208, Press = 1.38744842688035 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 247.07097 -67952.461 0 -67824.748 2134.5499 47921.777 51000 255.59485 -67951.507 0 -67819.387 5156.0212 47914.578 Loop time of 18.4322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.253 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.2 | 18.2 | 18.2 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.72 Other | | 0.0362 | | | 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: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404153 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877627295351, Press = 1.08802398307987 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 255.59485 -67951.507 0 -67819.387 5156.0212 47914.578 52000 257.57815 -67953.257 0 -67820.112 3854.611 47917.234 Loop time of 17.1264 on 1 procs for 1000 steps with 4000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.390 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.897 | 16.897 | 16.897 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078826 | 0.078826 | 0.078826 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13056 | 0.13056 | 0.13056 | 0.0 | 0.76 Other | | 0.01988 | | | 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: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404058 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894541074649, Press = 0.401231965580115 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 257.57815 -67953.257 0 -67820.112 3854.611 47917.234 53000 256.78401 -67958.486 0 -67825.752 44.666292 47924.687 Loop time of 19.2457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.960 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.968 | 18.968 | 18.968 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20078 | 0.20078 | 0.20078 | 0.0 | 1.04 Other | | 0.02172 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403983 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.883495315753, Press = 0.407283561853014 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 256.78401 -67958.486 0 -67825.752 44.666292 47924.687 54000 253.5315 -67953.792 0 -67822.739 -1984.4218 47932.018 Loop time of 15.7199 on 1 procs for 1000 steps with 4000 atoms Performance: 5.496 ns/day, 4.367 hours/ns, 63.614 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.51 | 15.51 | 15.51 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050315 | 0.050315 | 0.050315 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.88 Other | | 0.02054 | | | 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: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404205 Ave neighs/atom = 351.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875811686271, Press = 0.646647255366563 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 253.5315 -67953.792 0 -67822.739 -1984.4218 47932.018 55000 253.3117 -67954.681 0 -67823.741 -3594.0341 47935.771 Loop time of 17.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.850 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076434 | 0.076434 | 0.076434 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.75 Other | | 0.02493 | | | 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: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404177 Ave neighs/atom = 351.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84045068052, Press = 0.51726891228053 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 253.3117 -67954.681 0 -67823.741 -3594.0341 47935.771 56000 243.92927 -67950.942 0 -67824.852 -4477.7234 47939.532 Loop time of 16.061 on 1 procs for 1000 steps with 4000 atoms Performance: 5.379 ns/day, 4.461 hours/ns, 62.263 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.866 | 15.866 | 15.866 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05352 | 0.05352 | 0.05352 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.75 Other | | 0.0201 | | | 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: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404192 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848235077699, Press = 0.772145680591053 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 243.92927 -67950.942 0 -67824.852 -4477.7234 47939.532 57000 250.1879 -67950.099 0 -67820.774 -4415.0514 47939.881 Loop time of 17.408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.445 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.17 | 17.17 | 17.17 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079306 | 0.079306 | 0.079306 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.79 Other | | 0.02034 | | | 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: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404142 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880894134272, Press = 0.945227425410641 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 250.1879 -67950.099 0 -67820.774 -4415.0514 47939.881 58000 255.12355 -67953.874 0 -67821.998 -5057.7542 47940.007 Loop time of 15.643 on 1 procs for 1000 steps with 4000 atoms Performance: 5.523 ns/day, 4.345 hours/ns, 63.926 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052213 | 0.052213 | 0.052213 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.80 Other | | 0.02075 | | | 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: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404190 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891445629091, Press = 1.16402664660272 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 255.12355 -67953.874 0 -67821.998 -5057.7542 47940.007 59000 254.45722 -67951.305 0 -67819.773 -2789.7134 47935.306 Loop time of 14.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 6.084 ns/day, 3.945 hours/ns, 70.417 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047367 | 0.047367 | 0.047367 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.80 Other | | 0.02 | | | 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: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404143 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93345991008, Press = 1.4471689531699 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 254.45722 -67951.305 0 -67819.773 -2789.7134 47935.306 60000 249.69635 -67952.416 0 -67823.345 -3416.2126 47936.205 Loop time of 14.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 5.864 ns/day, 4.092 hours/ns, 67.875 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 | 14.546 | 14.546 | 14.546 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048623 | 0.048623 | 0.048623 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.80 Other | | 0.01988 | | | 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: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404026 Ave neighs/atom = 351.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94978090948, Press = 1.95658243530698 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 249.69635 -67952.416 0 -67823.345 -3416.2126 47936.205 61000 248.44952 -67954.753 0 -67826.327 150.33655 47925.884 Loop time of 13.1512 on 1 procs for 1000 steps with 4000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.039 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 | 12.989 | 12.989 | 12.989 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042352 | 0.042352 | 0.042352 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.76 Other | | 0.01919 | | | 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: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404171 Ave neighs/atom = 351.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967832741907, Press = 2.22076173504566 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 248.44952 -67954.753 0 -67826.327 150.33655 47925.884 62000 255.5375 -67953.775 0 -67821.685 1287.6517 47923.561 Loop time of 14.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 6.090 ns/day, 3.941 hours/ns, 70.484 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 | 14.008 | 14.008 | 14.008 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.80 Other | | 0.01981 | | | 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: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404149 Ave neighs/atom = 351.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955716374672, Press = 1.5952303485855 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 255.5375 -67953.775 0 -67821.685 1287.6517 47923.561 63000 252.58967 -67953.115 0 -67822.548 2508.5282 47920.683 Loop time of 14.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.860 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04725 | 0.04725 | 0.04725 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.86 Other | | 0.01954 | | | 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: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404052 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929405136555, Press = 1.49714838669726 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 252.58967 -67953.115 0 -67822.548 2508.5282 47920.683 64000 252.82169 -67956.674 0 -67825.988 3554.4091 47916.373 Loop time of 14.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 6.025 ns/day, 3.983 hours/ns, 69.734 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047634 | 0.047634 | 0.047634 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.79 Other | | 0.01999 | | | 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: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403912 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921476897126, Press = 1.26655610638694 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 252.82169 -67956.674 0 -67825.988 3554.4091 47916.373 65000 252.91073 -67953.333 0 -67822.6 7227.8727 47908.373 Loop time of 23.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.637 ns/day, 6.598 hours/ns, 42.098 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 | 23.49 | 23.49 | 23.49 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069858 | 0.069858 | 0.069858 | 0.0 | 0.29 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.67 Other | | 0.03377 | | | 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: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404033 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93653978845, Press = 1.1498686048518 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 252.91073 -67953.333 0 -67822.6 7227.8727 47908.373 66000 251.431 -67949.413 0 -67819.445 9187.2001 47905.046 Loop time of 23.0501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.384 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.65 Other | | 0.03774 | | | 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: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404107 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.951789899474, Press = 0.59574296509421 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 251.431 -67949.413 0 -67819.445 9187.2001 47905.046 67000 250.97876 -67954.031 0 -67824.297 1894.3027 47921.775 Loop time of 26.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.988 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 | 25.962 | 25.962 | 25.962 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075826 | 0.075826 | 0.075826 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.26463 | 0.26463 | 0.26463 | 0.0 | 1.01 Other | | 0.02172 | | | 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: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404047 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980552880414, Press = 0.722023537190193 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 250.97876 -67954.031 0 -67824.297 1894.3027 47921.775 68000 252.62977 -67953.346 0 -67822.759 -295.90553 47927.87 Loop time of 30.3214 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.980 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.902 | 29.902 | 29.902 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092293 | 0.092293 | 0.092293 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27074 | 0.27074 | 0.27074 | 0.0 | 0.89 Other | | 0.05671 | | | 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: 1.40429e+06 ave 1.40429e+06 max 1.40429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404291 Ave neighs/atom = 351.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989499956139, Press = 0.736608580919842 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 252.62977 -67953.346 0 -67822.759 -295.90553 47927.87 69000 258.05038 -67956.336 0 -67822.947 -1096.305 47928.709 Loop time of 30.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.833 ns/day, 8.470 hours/ns, 32.794 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.057 | 30.057 | 30.057 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.42 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.25918 | 0.25918 | 0.25918 | 0.0 | 0.85 Other | | 0.04974 | | | 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404163 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96713465946, Press = 0.718560211276183 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 258.05038 -67956.336 0 -67822.947 -1096.305 47928.709 70000 254.66743 -67954.632 0 -67822.991 -2953.0522 47934.207 Loop time of 30.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.804 ns/day, 8.558 hours/ns, 32.457 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.386 | 30.386 | 30.386 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26559 | 0.26559 | 0.26559 | 0.0 | 0.86 Other | | 0.04434 | | | 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: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404201 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974442367885, Press = 0.263658831491803 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 254.66743 -67954.632 0 -67822.991 -2953.0522 47934.207 71000 247.76457 -67948.245 0 -67820.173 -6989.1258 47947.35 Loop time of 33.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.807 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.164 | 33.164 | 33.164 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086202 | 0.086202 | 0.086202 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23639 | 0.23639 | 0.23639 | 0.0 | 0.70 Other | | 0.06322 | | | 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: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404193 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984917796111, Press = 0.206284718768649 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 247.76457 -67948.245 0 -67820.173 -6989.1258 47947.35 72000 253.46478 -67954.685 0 -67823.666 -7187.33 47945.048 Loop time of 31.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.578 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.291 | 31.291 | 31.291 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22783 | 0.22783 | 0.22783 | 0.0 | 0.72 Other | | 0.02128 | | | 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: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404230 Ave neighs/atom = 351.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989163113388, Press = 0.75073843656805 Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 253.46478 -67954.685 0 -67823.666 -7187.33 47945.048 73000 254.65726 -67952.765 0 -67821.13 -4031.3274 47937.848 Loop time of 30.0144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.337 hours/ns, 33.317 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.598 | 29.598 | 29.598 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1052 | 0.1052 | 0.1052 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28929 | 0.28929 | 0.28929 | 0.0 | 0.96 Other | | 0.02204 | | | 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: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403777 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001074322953, Press = 1.07846328518799 Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 254.65726 -67952.765 0 -67821.13 -4031.3274 47937.848 74000 259.59516 -67951.627 0 -67817.439 -3116.2037 47936.114 Loop time of 30.4347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.454 hours/ns, 32.857 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.123 | 30.123 | 30.123 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15886 | 0.15886 | 0.15886 | 0.0 | 0.52 Other | | 0.07904 | | | 0.26 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: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404029 Ave neighs/atom = 351.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007281259386, Press = 1.09204268999448 Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 259.59516 -67951.627 0 -67817.439 -3116.2037 47936.114 75000 254.65006 -67954.919 0 -67823.287 -1675.0053 47930.712 Loop time of 36.1398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.391 ns/day, 10.039 hours/ns, 27.670 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.591 | 35.591 | 35.591 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18801 | 0.18801 | 0.18801 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.33945 | 0.33945 | 0.33945 | 0.0 | 0.94 Other | | 0.02131 | | | 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: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404076 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026998122971, Press = 1.09730093101069 Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 254.65006 -67954.919 0 -67823.287 -1675.0053 47930.712 76000 264.80381 -67951.541 0 -67814.661 -1328.6015 47931.71 Loop time of 36.2972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.083 hours/ns, 27.550 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.836 | 35.836 | 35.836 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30374 | 0.30374 | 0.30374 | 0.0 | 0.84 Other | | 0.0401 | | | 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: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404143 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.052560530376, Press = 1.7966549054421 Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 264.80381 -67951.541 0 -67814.661 -1328.6015 47931.71 77000 253.67369 -67954.727 0 -67823.6 2146.8286 47920.847 Loop time of 37.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.519 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.196 | 37.196 | 37.196 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082882 | 0.082882 | 0.082882 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.36794 | 0.36794 | 0.36794 | 0.0 | 0.98 Other | | 0.06277 | | | 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: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404102 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062894436737, Press = 1.80893415138455 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 253.67369 -67954.727 0 -67823.6 2146.8286 47920.847 78000 256.5844 -67955.314 0 -67822.682 3802.6325 47916.392 Loop time of 31.501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.743 ns/day, 8.750 hours/ns, 31.745 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.082 | 31.082 | 31.082 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093832 | 0.093832 | 0.093832 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.92 Other | | 0.03659 | | | 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404155 Ave neighs/atom = 351.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071028266519, Press = 1.30650865853324 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 256.5844 -67955.314 0 -67822.682 3802.6325 47916.392 79000 254.68825 -67956.363 0 -67824.712 4789.0261 47913.36 Loop time of 32.6256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.651 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.206 | 32.206 | 32.206 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26206 | 0.26206 | 0.26206 | 0.0 | 0.80 Other | | 0.022 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403985 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.052277020462, Press = 1.12585473638037 Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 254.68825 -67956.363 0 -67824.712 4789.0261 47913.36 80000 254.5359 -67954.176 0 -67822.603 2504.503 47920.253 Loop time of 32.4922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.026 hours/ns, 30.777 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.146 | 32.146 | 32.146 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097399 | 0.097399 | 0.097399 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21949 | 0.21949 | 0.21949 | 0.0 | 0.68 Other | | 0.02956 | | | 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404159 Ave neighs/atom = 351.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.05375531738, Press = 0.867192121716217 Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 254.5359 -67954.176 0 -67822.603 2504.503 47920.253 81000 258.87089 -67952.262 0 -67818.449 -43.22261 47927.797 Loop time of 32.0031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.890 hours/ns, 31.247 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.652 | 31.652 | 31.652 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22612 | 0.22612 | 0.22612 | 0.0 | 0.71 Other | | 0.02153 | | | 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: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404154 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.067594902368, Press = 0.677550468583681 Setting up Verlet run ... Unit style : metal Current step : 81000 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 81000 258.87089 -67952.262 0 -67818.449 -43.22261 47927.797 82000 249.47119 -67954.517 0 -67825.563 -416.71564 47927.447 Loop time of 33.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.428 hours/ns, 29.462 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.57 | 33.57 | 33.57 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1955 | 0.1955 | 0.1955 | 0.0 | 0.58 Other | | 0.06175 | | | 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: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404119 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07899459236, Press = 0.791578463811211 Setting up Verlet run ... Unit style : metal Current step : 82000 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 82000 249.47119 -67954.517 0 -67825.563 -416.71564 47927.447 83000 254.97242 -67951.616 0 -67819.818 786.11726 47925.831 Loop time of 31.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.843 hours/ns, 31.413 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.401 | 31.401 | 31.401 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.91 Other | | 0.02094 | | | 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: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404170 Ave neighs/atom = 351.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07542147007, Press = 0.902305450698278 Setting up Verlet run ... Unit style : metal Current step : 83000 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 83000 254.97242 -67951.616 0 -67819.818 786.11726 47925.831 84000 249.56293 -67954.535 0 -67825.533 2386.0752 47920.162 Loop time of 29.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.210 hours/ns, 33.834 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 | 29.196 | 29.196 | 29.196 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091932 | 0.091932 | 0.091932 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.23418 | 0.23418 | 0.23418 | 0.0 | 0.79 Other | | 0.03345 | | | 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: 1.40426e+06 ave 1.40426e+06 max 1.40426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404263 Ave neighs/atom = 351.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07473424657, Press = 0.893788922713693 Setting up Verlet run ... Unit style : metal Current step : 84000 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 84000 249.56293 -67954.535 0 -67825.533 2386.0752 47920.162 85000 254.74145 -67954.295 0 -67822.616 93.67061 47926.368 Loop time of 28.6725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.877 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.261 | 28.261 | 28.261 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090396 | 0.090396 | 0.090396 | 0.0 | 0.32 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.25451 | 0.25451 | 0.25451 | 0.0 | 0.89 Other | | 0.06615 | | | 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: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403927 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078410212409, Press = 0.665484034469874 Setting up Verlet run ... Unit style : metal Current step : 85000 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 85000 254.74145 -67954.295 0 -67822.616 93.67061 47926.368 86000 250.62812 -67955.283 0 -67825.731 -2974.8839 47933.842 Loop time of 28.7833 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.742 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.404 | 28.404 | 28.404 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09344 | 0.09344 | 0.09344 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24901 | 0.24901 | 0.24901 | 0.0 | 0.87 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: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403998 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.082240329377, Press = 0.281514257438292 Setting up Verlet run ... Unit style : metal Current step : 86000 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 86000 250.62812 -67955.283 0 -67825.731 -2974.8839 47933.842 87000 256.23233 -67952.487 0 -67820.037 -3996.6922 47937.92 Loop time of 25.5944 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.110 hours/ns, 39.071 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.313 | 25.313 | 25.313 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074927 | 0.074927 | 0.074927 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18568 | 0.18568 | 0.18568 | 0.0 | 0.73 Other | | 0.0205 | | | 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: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404010 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083901150102, Press = 0.324155300602254 Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 256.23233 -67952.487 0 -67820.037 -3996.6922 47937.92 88000 256.0894 -67956.996 0 -67824.621 -5557.8983 47939.936 Loop time of 28.3496 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.274 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.037 | 28.037 | 28.037 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078688 | 0.078688 | 0.078688 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 0.75 Other | | 0.02038 | | | 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: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404018 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078440219946, Press = 0.449864122940081 Setting up Verlet run ... Unit style : metal Current step : 88000 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 88000 256.0894 -67956.996 0 -67824.621 -5557.8983 47939.936 89000 252.36469 -67951.267 0 -67820.817 -6694.1834 47945.365 Loop time of 28.7485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.784 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.404 | 28.404 | 28.404 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.52 Other | | 0.05178 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403977 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092915880358, Press = 0.494986615387786 Setting up Verlet run ... Unit style : metal Current step : 89000 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 89000 252.36469 -67951.267 0 -67820.817 -6694.1834 47945.365 90000 258.30564 -67953.916 0 -67820.395 -4583.5728 47938.848 Loop time of 28.9393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.986 ns/day, 8.039 hours/ns, 34.555 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.659 | 28.659 | 28.659 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07794 | 0.07794 | 0.07794 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 0.58 Other | | 0.03324 | | | 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: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404028 Ave neighs/atom = 351.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086102313914, Press = 0.679973337771945 Setting up Verlet run ... Unit style : metal Current step : 90000 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 90000 258.30564 -67953.916 0 -67820.395 -4583.5728 47938.848 91000 251.39769 -67955.18 0 -67825.23 -2584.5508 47932.887 Loop time of 28.5071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.031 ns/day, 7.919 hours/ns, 35.079 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.13 | 28.13 | 28.13 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097424 | 0.097424 | 0.097424 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24379 | 0.24379 | 0.24379 | 0.0 | 0.86 Other | | 0.03627 | | | 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: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404090 Ave neighs/atom = 351.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079707070836, Press = 0.851477852956504 Setting up Verlet run ... Unit style : metal Current step : 91000 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 91000 251.39769 -67955.18 0 -67825.23 -2584.5508 47932.887 92000 255.8259 -67950.952 0 -67818.713 -616.81084 47929.79 Loop time of 26.5076 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.363 hours/ns, 37.725 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.182 | 26.182 | 26.182 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10386 | 0.10386 | 0.10386 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18799 | 0.18799 | 0.18799 | 0.0 | 0.71 Other | | 0.03357 | | | 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: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404052 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087604985382, Press = 1.032771565878 Setting up Verlet run ... Unit style : metal Current step : 92000 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 92000 255.8259 -67950.952 0 -67818.713 -616.81084 47929.79 93000 252.51152 -67955.305 0 -67824.779 1921.0649 47921.15 Loop time of 28.0795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.800 hours/ns, 35.613 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.778 | 27.778 | 27.778 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095829 | 0.095829 | 0.095829 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.64 Other | | 0.02544 | | | 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: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404161 Ave neighs/atom = 351.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.107254038018, Press = 1.00591941936751 Setting up Verlet run ... Unit style : metal Current step : 93000 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 93000 252.51152 -67955.305 0 -67824.779 1921.0649 47921.15 94000 256.42195 -67956.874 0 -67824.326 1050.5528 47922.795 Loop time of 29.521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.200 hours/ns, 33.874 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.2 | 29.2 | 29.2 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096174 | 0.096174 | 0.096174 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17546 | 0.17546 | 0.17546 | 0.0 | 0.59 Other | | 0.04971 | | | 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: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404024 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108230762686, Press = 0.732120081806114 Setting up Verlet run ... Unit style : metal Current step : 94000 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 94000 256.42195 -67956.874 0 -67824.326 1050.5528 47922.795 95000 255.50762 -67954.408 0 -67822.334 457.45963 47925.405 Loop time of 25.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.992 hours/ns, 39.729 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.859 | 24.859 | 24.859 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088942 | 0.088942 | 0.088942 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.81 Other | | 0.02016 | | | 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: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404129 Ave neighs/atom = 351.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089282617147, Press = 0.634635169863578 Setting up Verlet run ... Unit style : metal Current step : 95000 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 95000 255.50762 -67954.408 0 -67822.334 457.45963 47925.405 96000 247.04009 -67955.613 0 -67827.916 618.41254 47924.253 Loop time of 20.8177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.036 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.587 | 20.587 | 20.587 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051164 | 0.051164 | 0.051164 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15879 | 0.15879 | 0.15879 | 0.0 | 0.76 Other | | 0.02071 | | | 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: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403968 Ave neighs/atom = 350.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083198186197, Press = 0.639611773851377 Setting up Verlet run ... Unit style : metal Current step : 96000 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 96000 247.04009 -67955.613 0 -67827.916 618.41254 47924.253 97000 253.04736 -67952.834 0 -67822.031 -804.07848 47929.339 Loop time of 23.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 3.717 ns/day, 6.457 hours/ns, 43.019 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 | 22.972 | 22.972 | 22.972 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070003 | 0.070003 | 0.070003 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17011 | 0.17011 | 0.17011 | 0.0 | 0.73 Other | | 0.0328 | | | 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: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404179 Ave neighs/atom = 351.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065011997086, Press = 0.505305267840539 Setting up Verlet run ... Unit style : metal Current step : 97000 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 97000 253.04736 -67952.834 0 -67822.031 -804.07848 47929.339 98000 246.51181 -67954.04 0 -67826.615 -3596.5624 47935.87 Loop time of 25.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.064 hours/ns, 39.321 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 | 25.14 | 25.14 | 25.14 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087973 | 0.087973 | 0.087973 | 0.0 | 0.35 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.17847 | 0.17847 | 0.17847 | 0.0 | 0.70 Other | | 0.02541 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403984 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.059388122217, Press = 0.413429541421659 Setting up Verlet run ... Unit style : metal Current step : 98000 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 98000 246.51181 -67954.04 0 -67826.615 -3596.5624 47935.87 99000 254.36711 -67954.03 0 -67822.545 -5535.2169 47941.16 Loop time of 30.5401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.744 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 | 30.213 | 30.213 | 30.213 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080059 | 0.080059 | 0.080059 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.61 Other | | 0.06028 | | | 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: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403982 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063968747745, Press = 0.528918570836755 Setting up Verlet run ... Unit style : metal Current step : 99000 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 99000 254.36711 -67954.03 0 -67822.545 -5535.2169 47941.16 100000 254.1805 -67951.748 0 -67820.359 -5856.3022 47943.008 Loop time of 29.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.102 hours/ns, 34.286 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 | 28.754 | 28.754 | 28.754 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25634 | 0.25634 | 0.25634 | 0.0 | 0.88 Other | | 0.03464 | | | 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: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404041 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.073944843684, Press = 0.806831077308474 Setting up Verlet run ... Unit style : metal Current step : 100000 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 100000 254.1805 -67951.748 0 -67820.359 -5856.3022 47943.008 101000 250.92066 -67953.873 0 -67824.169 -2464.5335 47933.162 Loop time of 26.858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.461 hours/ns, 37.233 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 | 26.408 | 26.408 | 26.408 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11953 | 0.11953 | 0.11953 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28025 | 0.28025 | 0.28025 | 0.0 | 1.04 Other | | 0.04992 | | | 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: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404044 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.091397556806, Press = 0.857386737918564 Setting up Verlet run ... Unit style : metal Current step : 101000 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 101000 250.92066 -67953.873 0 -67824.169 -2464.5335 47933.162 102000 254.66721 -67955.798 0 -67824.158 -874.49902 47928.266 Loop time of 27.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.074 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.274 | 27.274 | 27.274 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24609 | 0.24609 | 0.24609 | 0.0 | 0.89 Other | | 0.0487 | | | 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: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404228 Ave neighs/atom = 351.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.098532409259, Press = 0.75433326591193 Setting up Verlet run ... Unit style : metal Current step : 102000 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 102000 254.66721 -67955.798 0 -67824.158 -874.49902 47928.266 103000 254.14746 -67952.976 0 -67821.605 -171.30481 47927.725 Loop time of 26.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.490 hours/ns, 37.089 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.483 | 26.483 | 26.483 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26815 | 0.26815 | 0.26815 | 0.0 | 0.99 Other | | 0.03649 | | | 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: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404017 Ave neighs/atom = 351.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083599270006, Press = 0.738329454210027 Setting up Verlet run ... Unit style : metal Current step : 103000 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 103000 254.14746 -67952.976 0 -67821.605 -171.30481 47927.725 104000 247.51434 -67956.016 0 -67828.073 -143.08739 47925.998 Loop time of 21.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.486 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21485 | 0.21485 | 0.21485 | 0.0 | 0.98 Other | | 0.02925 | | | 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: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404044 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071662354512, Press = 0.734199757156088 Setting up Verlet run ... Unit style : metal Current step : 104000 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 104000 247.51434 -67956.016 0 -67828.073 -143.08739 47925.998 105000 250.39019 -67952.496 0 -67823.066 2981.0952 47919.618 Loop time of 20.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.661 hours/ns, 49.065 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.171 | 20.171 | 20.171 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051043 | 0.051043 | 0.051043 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.68 Other | | 0.02085 | | | 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: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403922 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066132665198, Press = 1.01681720523393 Setting up Verlet run ... Unit style : metal Current step : 105000 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 105000 250.39019 -67952.496 0 -67823.066 2981.0952 47919.618 106000 252.68454 -67950.239 0 -67819.624 5717.895 47913.712 Loop time of 20.072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.576 hours/ns, 49.821 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.822 | 19.822 | 19.822 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076017 | 0.076017 | 0.076017 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.70 Other | | 0.03354 | | | 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: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403968 Ave neighs/atom = 350.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070764582611, Press = 1.09247782566776 Setting up Verlet run ... Unit style : metal Current step : 106000 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 106000 252.68454 -67950.239 0 -67819.624 5717.895 47913.712 107000 253.69958 -67953.479 0 -67822.339 5607.6495 47912.558 Loop time of 22.997 on 1 procs for 1000 steps with 4000 atoms Performance: 3.757 ns/day, 6.388 hours/ns, 43.484 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.707 | 22.707 | 22.707 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085481 | 0.085481 | 0.085481 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.74 Other | | 0.03414 | | | 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: 1.40432e+06 ave 1.40432e+06 max 1.40432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404318 Ave neighs/atom = 351.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079614686723, Press = 0.8513902153608 Setting up Verlet run ... Unit style : metal Current step : 107000 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 107000 253.69958 -67953.479 0 -67822.339 5607.6495 47912.558 108000 248.24563 -67952.487 0 -67824.167 3992.5532 47917.007 Loop time of 22.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.132 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 | 22.389 | 22.389 | 22.389 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086028 | 0.086028 | 0.086028 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.65 Other | | 0.03689 | | | 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: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403830 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096647500801, Press = 0.767079274626547 Setting up Verlet run ... Unit style : metal Current step : 108000 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 108000 248.24563 -67952.487 0 -67824.167 3992.5532 47917.007 109000 258.43723 -67955.435 0 -67821.846 1587.3711 47922.135 Loop time of 21.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.072 hours/ns, 45.748 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.621 | 21.621 | 21.621 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057862 | 0.057862 | 0.057862 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.72 Other | | 0.02151 | | | 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: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404036 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.102015477118, Press = 0.654317254246175 Setting up Verlet run ... Unit style : metal Current step : 109000 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 109000 258.43723 -67955.435 0 -67821.846 1587.3711 47922.135 110000 254.48042 -67953.866 0 -67822.322 1685.0776 47922.562 Loop time of 21.6035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.999 ns/day, 6.001 hours/ns, 46.289 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083745 | 0.083745 | 0.083745 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20716 | 0.20716 | 0.20716 | 0.0 | 0.96 Other | | 0.02118 | | | 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: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404133 Ave neighs/atom = 351.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089009653826, Press = 0.580116970737004 Setting up Verlet run ... Unit style : metal Current step : 110000 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 110000 254.48042 -67953.866 0 -67822.322 1685.0776 47922.562 111000 246.58424 -67956.312 0 -67828.849 891.71908 47923.213 Loop time of 21.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.805 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.542 | 21.542 | 21.542 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087073 | 0.087073 | 0.087073 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18029 | 0.18029 | 0.18029 | 0.0 | 0.83 Other | | 0.02195 | | | 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: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404009 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079402732491, Press = 0.530567221485219 Setting up Verlet run ... Unit style : metal Current step : 111000 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 111000 246.58424 -67956.312 0 -67828.849 891.71908 47923.213 112000 254.07598 -67952.342 0 -67821.007 1.7732004 47927.577 Loop time of 27.1051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.188 ns/day, 7.529 hours/ns, 36.893 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.798 | 26.798 | 26.798 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.62 Other | | 0.02083 | | | 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: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404025 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.073923202431, Press = 0.467760074277819 Setting up Verlet run ... Unit style : metal Current step : 112000 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 112000 254.07598 -67952.342 0 -67821.007 1.7732004 47927.577 113000 253.03913 -67955.937 0 -67825.138 -1632.349 47930.123 Loop time of 28.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.884 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.31 | 28.31 | 28.31 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21394 | 0.21394 | 0.21394 | 0.0 | 0.75 Other | | 0.03226 | | | 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: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404210 Ave neighs/atom = 351.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070226011523, Press = 0.406980714292025 Setting up Verlet run ... Unit style : metal Current step : 113000 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 113000 253.03913 -67955.937 0 -67825.138 -1632.349 47930.123 114000 251.78969 -67953.791 0 -67823.638 -10559.136 47954.232 Loop time of 28.417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.190 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 | 28.089 | 28.089 | 28.089 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17733 | 0.17733 | 0.17733 | 0.0 | 0.62 Other | | 0.02995 | | | 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: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403855 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 47926.9685870876 ALL DONE Total wall time: 0:49:06