LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 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 = 16.682 ghost atom cutoff = 16.682 binsize = 8.341, 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) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -77024.448 0 -76852.239 1011.0965 181905.91 1000 343.86218 -76850.137 0 -76672.391 2313.2159 182130.01 Loop time of 25.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.062 hours/ns, 39.334 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.124 | 25.124 | 25.124 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.64 Other | | 0.01957 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11097e+06 ave 1.11097e+06 max 1.11097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110968 Ave neighs/atom = 277.742 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 343.86218 -76850.137 0 -76672.391 2313.2159 182130.01 2000 332.51935 -76852.052 0 -76680.169 1083.871 182167.06 Loop time of 27.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.177 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 | 27.297 | 27.297 | 27.297 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073836 | 0.073836 | 0.073836 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20672 | 0.20672 | 0.20672 | 0.0 | 0.75 Other | | 0.0642 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11694e+06 ave 1.11694e+06 max 1.11694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116945 Ave neighs/atom = 279.236 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 332.51935 -76852.052 0 -76680.169 1083.871 182167.06 3000 332.21919 -76853.059 0 -76681.331 -1510.2991 182251.35 Loop time of 22.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.380 hours/ns, 43.540 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.62 | 22.62 | 22.62 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23475 | 0.23475 | 0.23475 | 0.0 | 1.02 Other | | 0.03568 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117117 Ave neighs/atom = 279.279 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 332.21919 -76853.059 0 -76681.331 -1510.2991 182251.35 4000 330.56481 -76847.032 0 -76676.159 1982.5424 182144.57 Loop time of 22.9127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.771 ns/day, 6.365 hours/ns, 43.644 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.59 | 22.59 | 22.59 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067816 | 0.067816 | 0.067816 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.23638 | 0.23638 | 0.23638 | 0.0 | 1.03 Other | | 0.01834 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11698e+06 ave 1.11698e+06 max 1.11698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116984 Ave neighs/atom = 279.246 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 330.56481 -76847.032 0 -76676.159 1982.5424 182144.57 5000 335.28181 -76855.699 0 -76682.388 -2664.3512 182286.44 Loop time of 26.2881 on 1 procs for 1000 steps with 4000 atoms Performance: 3.287 ns/day, 7.302 hours/ns, 38.040 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.913 | 25.913 | 25.913 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23348 | 0.23348 | 0.23348 | 0.0 | 0.89 Other | | 0.01929 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117144 Ave neighs/atom = 279.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.329531942443, Press = -108.490909232039 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 335.28181 -76855.699 0 -76682.388 -2664.3512 182286.44 6000 328.4968 -76846.061 0 -76676.257 1160.7142 182173.46 Loop time of 23.144 on 1 procs for 1000 steps with 4000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.208 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.842 | 22.842 | 22.842 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20574 | 0.20574 | 0.20574 | 0.0 | 0.89 Other | | 0.0358 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11719e+06 ave 1.11719e+06 max 1.11719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117194 Ave neighs/atom = 279.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988326542567, Press = 7.19989054994034 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 328.4968 -76846.061 0 -76676.257 1160.7142 182173.46 7000 322.5329 -76848.804 0 -76682.083 -982.76675 182239.91 Loop time of 21.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.610 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.628 | 21.628 | 21.628 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16949 | 0.16949 | 0.16949 | 0.0 | 0.77 Other | | 0.08223 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11721e+06 ave 1.11721e+06 max 1.11721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117214 Ave neighs/atom = 279.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829611366731, Press = 4.43361036933363 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 322.5329 -76848.804 0 -76682.083 -982.76675 182239.91 8000 340.62034 -76855.164 0 -76679.093 -1242.0498 182240.09 Loop time of 19.6354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.928 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068634 | 0.068634 | 0.068634 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22217 | 0.22217 | 0.22217 | 0.0 | 1.13 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11733e+06 ave 1.11733e+06 max 1.11733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117329 Ave neighs/atom = 279.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936984870733, Press = -1.58874768877035 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 340.62034 -76855.164 0 -76679.093 -1242.0498 182240.09 9000 338.54886 -76860.257 0 -76685.258 643.4755 182169.5 Loop time of 20.9629 on 1 procs for 1000 steps with 4000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.703 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.631 | 20.631 | 20.631 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17244 | 0.17244 | 0.17244 | 0.0 | 0.82 Other | | 0.03946 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117072 Ave neighs/atom = 279.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798256675506, Press = -1.11220409468634 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 338.54886 -76860.257 0 -76685.258 643.4755 182169.5 10000 326.89665 -76848.097 0 -76679.12 283.17352 182199.14 Loop time of 22.9148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.770 ns/day, 6.365 hours/ns, 43.640 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.623 | 22.623 | 22.623 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054496 | 0.054496 | 0.054496 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19105 | 0.19105 | 0.19105 | 0.0 | 0.83 Other | | 0.04575 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11689e+06 ave 1.11689e+06 max 1.11689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116893 Ave neighs/atom = 279.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.426925112758, Press = 0.456561386193215 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 326.89665 -76848.097 0 -76679.12 283.17352 182199.14 11000 335.87503 -76855.164 0 -76681.547 499.09352 182182.02 Loop time of 19.8533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.369 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.584 | 19.584 | 19.584 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19406 | 0.19406 | 0.19406 | 0.0 | 0.98 Other | | 0.03161 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11721e+06 ave 1.11721e+06 max 1.11721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117206 Ave neighs/atom = 279.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.506092508846, Press = -0.607468877003309 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 335.87503 -76855.164 0 -76681.547 499.09352 182182.02 12000 323.51902 -76851.053 0 -76683.822 -31.61271 182205.2 Loop time of 18.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.774 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078393 | 0.078393 | 0.078393 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.63 Other | | 0.02705 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11711e+06 ave 1.11711e+06 max 1.11711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117114 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.278622695954, Press = 0.518363815097736 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 323.51902 -76851.053 0 -76683.822 -31.61271 182205.2 13000 333.82099 -76853.736 0 -76681.18 1283.2693 182158.7 Loop time of 18.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.925 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.025 | 18.025 | 18.025 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043012 | 0.043012 | 0.043012 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.11979 | 0.11979 | 0.11979 | 0.0 | 0.66 Other | | 0.01912 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11716e+06 ave 1.11716e+06 max 1.11716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117163 Ave neighs/atom = 279.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.457942351109, Press = 0.687664873496238 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 333.82099 -76853.736 0 -76681.18 1283.2693 182158.7 14000 325.90469 -76844.459 0 -76675.996 -2534.2796 182297.98 Loop time of 19.034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.287 hours/ns, 52.537 timesteps/s 70.2% CPU use wI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.057 | 19.057 | 19.057 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044294 | 0.044294 | 0.044294 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14481 | 0.14481 | 0.14481 | 0.0 | 0.75 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11705e+06 ave 1.11705e+06 max 1.11705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117052 Ave neighs/atom = 279.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246009578657, Press = 2.29220944603991 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 304.39368 -76856.706 0 -76699.361 -1616.1738 182246.42 15000 322.50002 -76864.272 0 -76697.568 -247.51049 182192.04 Loop time of 22.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.848 ns/day, 6.236 hours/ns, 44.543 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.102 | 22.102 | 22.102 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06076 | 0.06076 | 0.06076 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26754 | 0.26754 | 0.26754 | 0.0 | 1.19 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11695e+06 ave 1.11695e+06 max 1.11695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116949 Ave neighs/atom = 279.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127681949721, Press = 1.10958724248968 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 322.50002 -76864.272 0 -76697.568 -247.51049 182192.04 16000 310.6654 -76863.751 0 -76703.165 1206.5241 182142.95 Loop time of 20.7587 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.766 hours/ns, 48.173 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.494 | 20.494 | 20.494 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071719 | 0.071719 | 0.071719 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15746 | 0.15746 | 0.15746 | 0.0 | 0.76 Other | | 0.03509 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11729e+06 ave 1.11729e+06 max 1.11729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117291 Ave neighs/atom = 279.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198784174034, Press = 1.94007155601506 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.87.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 269.87702 -76881.348 0 -76741.846 363.73755 182139.84 17000 275.61163 -76881.216 0 -76738.75 -358.69796 182164.81 Loop time of 19.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.377 hours/ns, 51.663 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 | 19.1 | 19.1 | 19.1 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065789 | 0.065789 | 0.065789 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17165 | 0.17165 | 0.17165 | 0.0 | 0.89 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11718e+06 ave 1.11718e+06 max 1.11718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117177 Ave neighs/atom = 279.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339431178346, Press = 0.454091632460002 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 275.61163 -76881.216 0 -76738.75 -358.69796 182164.81 18000 271.39502 -76884.318 0 -76744.031 -1244.8281 182188.93 Loop time of 18.572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.845 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 | 18.341 | 18.341 | 18.341 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058131 | 0.058131 | 0.058131 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12551 | 0.12551 | 0.12551 | 0.0 | 0.68 Other | | 0.04719 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11704e+06 ave 1.11704e+06 max 1.11704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117043 Ave neighs/atom = 279.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329594289939, Press = 0.751228089723924 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 271.39502 -76884.318 0 -76744.031 -1244.8281 182188.93 19000 283.02744 -76886.412 0 -76740.112 1161.7848 182107.23 Loop time of 21.6374 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.216 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.37 | 21.37 | 21.37 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078708 | 0.078708 | 0.078708 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16936 | 0.16936 | 0.16936 | 0.0 | 0.78 Other | | 0.01929 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11708e+06 ave 1.11708e+06 max 1.11708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117082 Ave neighs/atom = 279.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246910224381, Press = 0.458020411995764 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 283.02744 -76886.412 0 -76740.112 1161.7848 182107.23 20000 278.21704 -76888.506 0 -76744.692 -289.33165 182151.5 Loop time of 20.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 4.117 ns/day, 5.829 hours/ns, 47.651 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.709 | 20.709 | 20.709 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043631 | 0.043631 | 0.043631 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20123 | 0.20123 | 0.20123 | 0.0 | 0.96 Other | | 0.03185 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11719e+06 ave 1.11719e+06 max 1.11719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117189 Ave neighs/atom = 279.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.164768016491, Press = 0.260446859228706 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 278.21704 -76888.506 0 -76744.692 -289.33165 182151.5 21000 270.87246 -76880.644 0 -76740.627 702.95361 182129.78 Loop time of 18.8505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.236 hours/ns, 53.049 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.618 | 18.618 | 18.618 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059182 | 0.059182 | 0.059182 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.82 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11705e+06 ave 1.11705e+06 max 1.11705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117047 Ave neighs/atom = 279.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167410409068, Press = 1.29388509941421 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 270.87246 -76880.644 0 -76740.627 702.95361 182129.78 22000 265.94785 -76882.172 0 -76744.7 -388.63785 182162.91 Loop time of 20.5978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.722 hours/ns, 48.549 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.346 | 20.346 | 20.346 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18056 | 0.18056 | 0.18056 | 0.0 | 0.88 Other | | 0.02742 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.117e+06 ave 1.117e+06 max 1.117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117002 Ave neighs/atom = 279.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052551292455, Press = 0.305265185196197 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 265.94785 -76882.172 0 -76744.7 -388.63785 182162.91 23000 275.76388 -76883.767 0 -76741.221 412.79027 182135.56 Loop time of 17.4296 on 1 procs for 1000 steps with 4000 atoms Performance: 4.957 ns/day, 4.842 hours/ns, 57.374 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.134 | 17.134 | 17.134 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05727 | 0.05727 | 0.05727 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.17 Other | | 0.03506 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11697e+06 ave 1.11697e+06 max 1.11697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116970 Ave neighs/atom = 279.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033260718985, Press = 0.499023690928697 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 275.76388 -76883.767 0 -76741.221 412.79027 182135.56 24000 271.61331 -76882.295 0 -76741.895 100.25758 182147.5 Loop time of 18.0655 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.354 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074521 | 0.074521 | 0.074521 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.91 Other | | 0.01929 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117119 Ave neighs/atom = 279.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936149490926, Press = 0.381401744142579 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 271.61331 -76882.295 0 -76741.895 100.25758 182147.5 25000 275.09059 -76885.776 0 -76743.579 -137.36114 182150.38 Loop time of 18.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.926 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.96 | 17.96 | 17.96 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051801 | 0.051801 | 0.051801 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17561 | 0.17561 | 0.17561 | 0.0 | 0.96 Other | | 0.01946 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11717e+06 ave 1.11717e+06 max 1.11717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117171 Ave neighs/atom = 279.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976489409639, Press = 0.255189788604009 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 275.09059 -76885.776 0 -76743.579 -137.36114 182150.38 26000 279.28435 -76881.383 0 -76737.018 -762.49824 182178.29 Loop time of 15.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.902 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.97 | 14.97 | 14.97 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041127 | 0.041127 | 0.041127 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14424 | 0.14424 | 0.14424 | 0.0 | 0.95 Other | | 0.01889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11731e+06 ave 1.11731e+06 max 1.11731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117314 Ave neighs/atom = 279.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.040381509865, Press = -0.415763217802414 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 279.28435 -76881.383 0 -76737.018 -762.49824 182178.29 27000 276.03019 -76886.932 0 -76744.249 426.04968 182129.83 Loop time of 16.7066 on 1 procs for 1000 steps with 4000 atoms Performance: 5.172 ns/day, 4.641 hours/ns, 59.857 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.456 | 16.456 | 16.456 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04444 | 0.04444 | 0.04444 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.93 Other | | 0.05118 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117119 Ave neighs/atom = 279.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.095258064237, Press = 0.813892530788959 Setting up Verlet run ... Unit style : metal Current s27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 311.96131 -76863.869 0 -76702.612 1323.1925 182139.09 28000 318.24492 -76863.372 0 -76698.867 279.43013 182175.05 Loop time of 20.8204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.030 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.534 | 20.534 | 20.534 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090656 | 0.090656 | 0.090656 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17646 | 0.17646 | 0.17646 | 0.0 | 0.85 Other | | 0.01934 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11699e+06 ave 1.11699e+06 max 1.11699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116992 Ave neighs/atom = 279.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276481184949, Press = 0.622964171566009 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 318.24492 -76863.372 0 -76698.867 279.43013 182175.05 29000 312.51905 -76865.846 0 -76704.301 -1015.6109 182213.63 Loop time of 17.5852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.913 ns/day, 4.885 hours/ns, 56.866 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.355 | 17.355 | 17.355 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058515 | 0.058515 | 0.058515 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.87 Other | | 0.01924 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11679e+06 ave 1.11679e+06 max 1.11679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116788 Ave neighs/atom = 279.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185023939871, Press = 1.0772096370645 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 312.51905 -76865.846 0 -76704.301 -1015.6109 182213.63 30000 308.20574 -76861.083 0 -76701.768 -1557.5164 182238.53 Loop time of 17.5474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.989 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.306 | 17.306 | 17.306 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041405 | 0.041405 | 0.041405 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18171 | 0.18171 | 0.18171 | 0.0 | 1.04 Other | | 0.0187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11723e+06 ave 1.11723e+06 max 1.11723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117233 Ave neighs/atom = 279.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.204211069279, Press = 0.634577227720387 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 308.20574 -76861.083 0 -76701.768 -1557.5164 182238.53 31000 312.33348 -76860.622 0 -76699.173 -910.363 182218.41 Loop time of 15.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 5.605 ns/day, 4.282 hours/ns, 64.869 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.189 | 15.189 | 15.189 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039832 | 0.039832 | 0.039832 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16841 | 0.16841 | 0.16841 | 0.0 | 1.09 Other | | 0.01857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117138 Ave neighs/atom = 279.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197295639991, Press = 0.356136417366802 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 312.33348 -76860.622 0 -76699.173 -910.363 182218.41 32000 315.7009 -76863.093 0 -76699.904 -1806.9186 182244.56 Loop time of 20.0364 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.909 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.743 | 19.743 | 19.743 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17263 | 0.17263 | 0.17263 | 0.0 | 0.86 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11722e+06 ave 1.11722e+06 max 1.11722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117221 Ave neighs/atom = 279.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174319095568, Press = 0.7328547539014 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 315.7009 -76863.093 0 -76699.904 -1806.9186 182244.56 33000 317.77627 -76863.281 0 -76699.019 -2737.0952 182275.13 Loop time of 21.1398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.872 hours/ns, 47.304 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.889 | 20.889 | 20.889 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051992 | 0.051992 | 0.051992 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17393 | 0.17393 | 0.17393 | 0.0 | 0.82 Other | | 0.02522 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11716e+06 ave 1.11716e+06 max 1.11716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117162 Ave neighs/atom = 279.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216490325558, Press = 0.343114907118967 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 317.77627 -76863.281 0 -76699.019 -2737.0952 182275.13 34000 314.57296 -76860.257 0 -76697.651 -1790.3854 182248.33 Loop time of 18.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.085 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.91 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11702e+06 ave 1.11702e+06 max 1.11702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117025 Ave neighs/atom = 279.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.182811061453, Press = 0.338172622345438 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 314.57296 -76860.257 0 -76697.651 -1790.3854 182248.33 35000 317.46571 -76864.46 0 -76700.359 -673.30109 182205.51 Loop time of 17.0231 on 1 procs for 1000 steps with 4000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.744 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052403 | 0.052403 | 0.052403 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13205 | 0.13205 | 0.13205 | 0.0 | 0.78 Other | | 0.01861 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117117 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.232444183719, Press = 0.865779128384732 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 317.46571 -76864.46 0 -76700.359 -673.30109 182205.51 36000 314.07669 -76858.435 0 -76696.085 1321.4722 182147.61 Loop time of 17.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 5.026 ns/day, 4.775 hours/ns, 58.175 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 | 16.979 | 16.979 | 16.979 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041353 | 0.041353 | 0.041353 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 0.80 Other | | 0.03068 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117073 Ave neighs/atom = 279.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.245647775135, Press = 1.21439532786254 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 314.07669 -76858.435 0 -76696.085 1321.4722 182147.61 37000 314.67248 -76863.608 0 -76700.95 -366.64212 182196.04 Loop time of 19.5041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.430 ns/day, 5.418 hours/ns, 51.271 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05172 | 0.05172 | 0.05172 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17266 | 0.17266 | 0.17266 | 0.0 | 0.89 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11721e+06 ave 1.11721e+06 max 1.11721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117206 Ave neighs/atom = 279.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254118608123, Press = 0.616393268711344 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 314.67248 -76863.608 0 -76700.95 -366.64212 182196.04 38000 324.48629 -76862.184 0 -76694.453 -1848.2351 182247.91 Loop time of 17.7 on 1 procs for 1000 steps with 4000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.497 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.491 | 17.491 | 17.491 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04206 | 0.04206 | 0.04206 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.83 Other | | 0.0193 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11718e+06 ave 1.11718e+06 max 1.11718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117183 Ave neighs/atom = 279.296 Neighbor list builds = 0 Dangerous builds = 0 182186.286584228 ALL DONE Total wall ti2 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 299.44925 -76874.721 0 -76719.932 2274.2661 182089.93 39000 295.24778 -76875.208 0 -76722.592 -600.73444 182184.09 Loop time of 16.5354 on 1 procs for 1000 steps with 4000 atoms Performance: 5.225 ns/day, 4.593 hours/ns, 60.476 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.23 | 16.23 | 16.23 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057726 | 0.057726 | 0.057726 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.21221 | 0.21221 | 0.21221 | 0.0 | 1.28 Other | | 0.03551 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11716e+06 ave 1.11716e+06 max 1.11716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117162 Ave neighs/atom = 279.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228255359774, Press = 0.502519109043942 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 295.24778 -76875.208 0 -76722.592 -600.73444 182184.09 40000 294.64292 -76872.067 0 -76719.763 1021.8908 182135.31 Loop time of 15.9738 on 1 procs for 1000 steps with 4000 atoms Performance: 5.409 ns/day, 4.437 hours/ns, 62.602 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061532 | 0.061532 | 0.061532 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13383 | 0.13383 | 0.13383 | 0.0 | 0.84 Other | | 0.01861 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11711e+06 ave 1.11711e+06 max 1.11711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117114 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21571338709, Press = 0.974291441774754 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 294.64292 -76872.067 0 -76719.763 1021.8908 182135.31 41000 289.26196 -76874.2 0 -76724.677 969.64553 182133.09 Loop time of 13.1694 on 1 procs for 1000 steps with 4000 atoms Performance: 6.561 ns/day, 3.658 hours/ns, 75.934 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.977 | 12.977 | 12.977 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 0.29 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.13624 | 0.13624 | 0.13624 | 0.0 | 1.03 Other | | 0.01801 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11725e+06 ave 1.11725e+06 max 1.11725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117247 Ave neighs/atom = 279.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164020964701, Press = 0.786449892402565 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 289.26196 -76874.2 0 -76724.677 969.64553 182133.09 42000 295.83018 -76872.823 0 -76719.905 -1110.7036 182204.61 Loop time of 13.0055 on 1 procs for 1000 steps with 4000 atoms Performance: 6.643 ns/day, 3.613 hours/ns, 76.891 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040429 | 0.040429 | 0.040429 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12587 | 0.12587 | 0.12587 | 0.0 | 0.97 Other | | 0.01862 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117128 Ave neighs/atom = 279.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12172907499, Press = 0.203108758692105 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 295.83018 -76872.823 0 -76719.905 -1110.7036 182204.61 43000 287.88067 -76874.628 0 -76725.82 -191.08092 182170.35 Loop time of 12.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.331 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.755 | 12.755 | 12.755 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040073 | 0.040073 | 0.040073 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.91 Other | | 0.0185 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117067 Ave neighs/atom = 279.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096785473635, Press = 0.701240321680004 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 287.88067 -76874.628 0 -76725.82 -191.08092 182170.35 44000 295.39693 -76872.956 0 -76720.262 913.2534 182137.1 Loop time of 13.0332 on 1 procs for 1000 steps with 4000 atoms Performance: 6.629 ns/day, 3.620 hours/ns, 76.727 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040086 | 0.040086 | 0.040086 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.93 Other | | 0.01869 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117145 Ave neighs/atom = 279.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.057699854106, Press = 0.835370997578158 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 295.39693 -76872.956 0 -76720.262 913.2534 182137.1 45000 288.14475 -76872.478 0 -76723.533 -722.59543 182191.28 Loop time of 12.5449 on 1 procs for 1000 steps with 4000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.714 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.375 | 12.375 | 12.375 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.90 Other | | 0.01864 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11716e+06 ave 1.11716e+06 max 1.11716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117156 Ave neighs/atom = 279.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062928998867, Press = 0.375872957123301 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 288.14475 -76872.478 0 -76723.533 -722.59543 182191.28 46000 291.92658 -76868.398 0 -76717.498 -2619.4739 182260.79 Loop time of 12.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.611 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.931 | 11.931 | 11.931 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037474 | 0.037474 | 0.037474 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.10621 | 0.10621 | 0.10621 | 0.0 | 0.88 Other | | 0.03044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117059 Ave neighs/atom = 279.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.025843602527, Press = 0.300432153538717 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 291.92658 -76868.398 0 -76717.498 -2619.4739 182260.79 47000 295.42127 -76873.153 0 -76720.446 -1014.9348 182200.51 Loop time of 12.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 7.168 ns/day, 3.348 hours/ns, 82.967 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.87 Other | | 0.01838 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11724e+06 ave 1.11724e+06 max 1.11724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117235 Ave neighs/atom = 279.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03511665467, Press = 0.784072200144801 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 295.42127 -76873.153 0 -76720.446 -1014.9348 182200.51 48000 290.93534 -76869.421 0 -76719.033 1506.2758 182122.57 Loop time of 12.5359 on 1 procs for 1000 steps with 4000 atoms Performance: 6.892 ns/day, 3.482 hours/ns, 79.771 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.296 | 12.296 | 12.296 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078483 | 0.078483 | 0.078483 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14387 | 0.14387 | 0.14387 | 0.0 | 1.15 Other | | 0.018 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117059 Ave neighs/atom = 279.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.089238603137, Press = 0.575373345225068 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 290.93534 -76869.421 0 -76719.033 1506.2758 182122.57 49000 289.71133 -76872.173 0 -76722.418 -734.71123 182192.44 Loop time of 20.005 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.988 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092168 | 0.092168 | 0.092168 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17898 | 0.17898 | 0.17898 | 0.0 | 0.89 Other | | 0.03167 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117126 Ave neighs/atom = 279.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111099938436, Press = 0.606660191594253 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 289.71133 -76872.173 0 -76722.418 -734.71123 182192.44 50000 286.17561 -76872.837 0 -76724.91 -749.55851 182191.59 Loop time of 19.1651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.178 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.894 | 18.894 | 18.894 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067091 | 0.067091 | 0.067091 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.169 | 0.169 | 0.169 | 0.0 | 0.88 Other | | 0.03528 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11704e+06 ave 1.11704e+06 max 1.11704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117045 Ave neighs/atom = 279.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1342620172, Press = 0.725190050629324 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 286.17561 -76872.837 0 -76724.91 -749.55851 182191.59 51000 288.37079 -76868.474 0 -76719.412 2094.0266 182104.65 Loop time of 21.4854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.968 hours/ns, 46.543 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043492 | 0.043492 | 0.043492 | 0.0 | 0.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18143 | 0.18143 | 0.18143 | 0.0 | 0.84 Other | | 0.03523 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11724e+06 ave 1.11724e+06 max 1.11724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117241 Ave neighs/atom = 279.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.103739497224, Press = 0.604592899295088 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 288.37079 -76868.474 0 -76719.412 2094.0266 182104.65 52000 295.38136 -76873.051 0 -76720.365 -1307.6383 182210.45 Loop time of 22.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.120 hours/ns, 45.389 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23775 | 0.23775 | 0.23775 | 0.0 | 1.08 Other | | 0.03543 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1171e+06 ave 1.1171e+06 max 1.1171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117095 Ave neighs/atom = 279.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.099350581614, Press = 0.206072905970066 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 295.38136 -76873.051 0 -76720.365 -1307.6383 182210.45 53000 288.90347 -76871.171 0 -76721.834 -956.62481 182200.96 Loop time of 17.5841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.870 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 | 17.352 | 17.352 | 17.352 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075683 | 0.075683 | 0.075683 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.76 Other | | 0.02295 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11709e+06 ave 1.11709e+06 max 1.11709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117089 Ave neighs/atom = 279.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.13936015674, Press = 0.786604980328566 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 288.90347 -76871.171 0 -76721.834 -956.62481 182200.96 54000 299.18743 -76874.976 0 -76720.323 492.86068 182148.36 Loop time of 18.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.804 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.005 | 18.005 | 18.005 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059635 | 0.059635 | 0.059635 | 0.0 | 0.33 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.89 Other | | 0.01926 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11703e+06 ave 1.11703e+06 max 1.11703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117027 Ave neighs/atom = 279.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.140903744204, Press = 0.535026304767389 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 299.18743 -76874.976 0 -76720.323 492.86068 182148.36 55000 288.29328 -76872.154 0 -76723.132 -2010.6076 182234.52 Loop time of 21.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.863 hours/ns, 47.376 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.852 | 20.852 | 20.852 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066456 | 0.066456 | 0.066456 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17037 | 0.17037 | 0.17037 | 0.0 | 0.81 Other | | 0.01913 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11732e+06 ave 1.11732e+06 max 1.11732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117319 Ave neighs/atom = 279.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.105126954239, Press = 0.308200146915633 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 288.29328 -76872.154 0 -76723.132 -2010.6076 182234.52 56000 291.13085 -76871.384 0 -76720.896 7.8782691 182169.19 Loop time of 22.217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.889 ns/day, 6.171 hours/ns, 45.011 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.903 | 21.903 | 21.903 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059019 | 0.059019 | 0.059019 | 0.0 | 0.27 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.18266 | 0.18266 | 0.18266 | 0.0 | 0.82 Other | | 0.0719 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11722e+06 ave 1.11722e+06 max 1.11722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117225 Ave neighs/atom = 279.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.101261880345, Press = 0.68514646608208 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 291.13085 -76871.384 0 -76720.896 7.8782691 182169.19 57000 289.4124 -76874.092 0 -76724.491 1348.9446 182120.55 Loop time of 16.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 5.162 ns/day, 4.650 hours/ns, 59.743 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.533 | 16.533 | 16.533 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.87 Other | | 0.0187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117118 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.061232742645, Press = 0.604357967636668 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 289.4124 -76874.092 0 -76724.491 1348.9446 182120.55 58000 294.57084 -76872.665 0 -76720.398 -320.87071 182178.24 Loop time of 18.5739 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.839 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 | 18.32 | 18.32 | 18.32 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19358 | 0.19358 | 0.19358 | 0.0 | 1.04 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11715e+06 ave 1.11715e+06 max 1.11715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117147 Ave neighs/atom = 279.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.049963196833, Press = 0.553038777420324 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 294.57084 -76872.665 0 -76720.398 -320.87071 182178.24 59000 294.88013 -76869.892 0 -76717.465 -1591.237 182224.98 Loop time of 17.311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.767 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.089 | 17.089 | 17.089 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051801 | 0.051801 | 0.051801 | 0.0 | 0.30 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.13271 | 0.13271 | 0.13271 | 0.0 | 0.77 Other | | 0.03745 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11721e+06 ave 1.11721e+06 max 1.11721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117209 Ave neighs/atom = 279.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045263875487, Press = 0.603059819452009 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 294.88013 -76869.892 0 -76717.465 -1591.237 182224.98 60000 289.17747 -76871.844 0 -76722.365 1465.8145 182120.11 Loop time of 17.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.946 ns/day, 4.853 hours/ns, 57.243 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.234 | 17.234 | 17.234 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044396 | 0.044396 | 0.044396 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17188 | 0.17188 | 0.17188 | 0.0 | 0.98 Other | | 0.01949 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1172e+06 ave 1.1172e+06 max 1.1172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117202 Ave neighs/atom = 279.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06889332801, Press = 0.649890919841185 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 289.17747 -76871.844 0 -76722.365 1465.8145 182120.11 61000 289.94221 -76871.442 0 -76721.567 73.284137 182166.75 Loop time of 18.7808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.246 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.498 | 18.498 | 18.498 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066845 | 0.066845 | 0.066845 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.90 Other | | 0.04712 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117133 Ave neighs/atom = 279.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092302191669, Press = 0.495535713085867 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 289.94221 -76871.442 0 -76721.567 73.284137 182166.75 62000 297.51673 -76876.012 0 -76722.223 -1716.8602 182219.96 Loop time of 17.0049 on 1 procs for 1000 steps with 4000 atoms Performance: 5.081 ns/day, 4.724 hours/ns, 58.806 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.719 | 16.719 | 16.719 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076815 | 0.076815 | 0.076815 | 0.0 | 0.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18565 | 0.18565 | 0.18565 | 0.0 | 1.09 Other | | 0.02368 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11691e+06 ave 1.11691e+06 max 1.11691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116913 Ave neighs/atom = 279.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091730860841, Press = 0.646850476727964 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 297.51673 -76876.012 0 -76722.223 -1716.8602 182219.96 63000 293.19634 -76874.099 0 -76722.543 -22.179877 182165.86 Loop time of 15.6643 on 1 procs for 1000 steps with 4000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.839 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.473 | 15.473 | 15.473 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042305 | 0.042305 | 0.042305 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.83 Other | | 0.01944 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117129 Ave neighs/atom = 279.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.102968739159, Press = 0.60136579437152 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 293.19634 -76874.099 0 -76722.543 -22.179877 182165.86 64000 294.11371 -76868.419 0 -76716.389 108.30777 182170.86 Loop time of 12.8899 on 1 procs for 1000 steps with 4000 atoms Performance: 6.703 ns/day, 3.581 hours/ns, 77.580 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.716 | 12.716 | 12.716 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039889 | 0.039889 | 0.039889 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.89 Other | | 0.01916 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11724e+06 ave 1.11724e+06 max 1.11724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117244 Ave neighs/atom = 279.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10652185995, Press = 0.45908225606431 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 294.11371 -76868.419 0 -76716.389 108.30777 182170.86 65000 300.47455 -76876.667 0 -76721.348 -2721.2546 182252.46 Loop time of 12.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 6.714 ns/day, 3.574 hours/ns, 77.712 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.683 | 12.683 | 12.683 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040335 | 0.040335 | 0.040335 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.98 Other | | 0.01832 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117071 Ave neighs/atom = 279.268 Neighbor list builds = 0 Dangerous builds = 0 182168.151843275 ALL DONE Total wall time: 0:19:51