LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -13440 0 -13298.806 2300.6542 65552.362 1000 291.48689 -13301.718 0 -13151.045 1108.5453 66339.454 Loop time of 9.90877 on 1 procs for 1000 steps with 4000 atoms Performance: 8.720 ns/day, 2.752 hours/ns, 100.921 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6686 | 9.6686 | 9.6686 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024191 | 0.024191 | 0.024191 | 0.0 | 0.24 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18256 | 0.18256 | 0.18256 | 0.0 | 1.84 Other | | 0.03339 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 291.48689 -13301.718 0 -13151.045 1108.5453 66339.454 2000 271.92519 -13300.109 0 -13159.547 219.25528 66389.691 Loop time of 9.95888 on 1 procs for 1000 steps with 4000 atoms Performance: 8.676 ns/day, 2.766 hours/ns, 100.413 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7748 | 9.7748 | 9.7748 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024272 | 0.024272 | 0.024272 | 0.0 | 0.24 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1441 | 0.1441 | 0.1441 | 0.0 | 1.45 Other | | 0.01572 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257997 ave 257997 max 257997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257997 Ave neighs/atom = 64.4993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 271.92519 -13300.109 0 -13159.547 219.25528 66389.691 3000 273.64832 -13300.279 0 -13158.827 -326.53989 66426.1 Loop time of 12.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.154 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing akdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9852 | 9.9852 | 9.9852 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12692 | 0.12692 | 0.12692 | 0.0 | 1.25 Other | | 0.04171 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257641 ave 257641 max 257641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257641 Ave neighs/atom = 64.4103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 254.20516 -13310.925 0 -13179.523 -47.326755 66338.722 4000 254.43129 -13307.595 0 -13176.077 811.67199 66291.167 Loop time of 12.0157 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.338 hours/ns, 83.225 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 | 11.779 | 11.779 | 11.779 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1943 | 0.1943 | 0.1943 | 0.0 | 1.62 Other | | 0.01726 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257794 ave 257794 max 257794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257794 Ave neighs/atom = 64.4485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.43129 -13307.595 0 -13176.077 811.67199 66291.167 5000 249.92428 -13310.613 0 -13181.424 -651.18156 66394.134 Loop time of 13.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 6.341 ns/day, 3.785 hours/ns, 73.389 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 | 13.347 | 13.347 | 13.347 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038779 | 0.038779 | 0.038779 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22316 | 0.22316 | 0.22316 | 0.0 | 1.64 Other | | 0.01739 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259248 ave 259248 max 259248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259248 Ave neighs/atom = 64.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.925748547605, Press = 540.016582759141 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 249.92428 -13310.613 0 -13181.424 -651.18156 66394.134 6000 276.9858 -13298.74 0 -13155.563 278.1532 66388.205 Loop time of 10.6877 on 1 procs for 1000 steps with 4000 atoms Performance: 8.084 ns/day, 2.969 hours/ns, 93.566 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089232 | 0.089232 | 0.089232 | 0.0 | 0.83 Output | 0.01218 | 0.01218 | 0.01218 | 0.0 | 0.11 Modify | 0.13166 | 0.13166 | 0.13166 | 0.0 | 1.23 Other | | 0.0356 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257180 ave 257180 max 257180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257180 Ave neighs/atom = 64.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.059431748987, Press = -15.9549776165877 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 276.9858 -13298.74 0 -13155.563 278.1532 66388.205 7000 277.46383 -13302.162 0 -13158.738 1303.2926 66294.79 Loop time of 11.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 7.547 ns/day, 3.180 hours/ns, 87.352 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.198 | 0.198 | 0.198 | 0.0 | 1.73 Other | | 0.03316 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257874 ave 257874 max 257874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257874 Ave neighs/atom = 64.4685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913114539168, Press = -9.13960604279026 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 277.46383 -13302.162 0 -13158.738 1303.2926 66294.79 8000 275.38186 -13299.134 0 -13156.786 1111.6649 66318.111 Loop time of 13.9077 on 1 procs for 1000 steps with 4000 atoms Performance: 6.212 ns/day, 3.863 hours/ns, 71.903 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 | 13.67 | 13.67 | 13.67 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1762 | 0.1762 | 0.1762 | 0.0 | 1.27 Other | | 0.0339 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258664 ave 258664 max 258664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258664 Ave neighs/atom = 64.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906157153464, Press = 4.15471812486649 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 275.38186 -13299.134 0 -13156.786 1111.6649 66318.111 9000 272.24423 -13299.59 0 -13158.864 493.26046 66377.945 Loop time of 10.874 on 1 procs for 1000 steps with 4000 atoms Performance: 7.946 ns/day, 3.021 hours/ns, 91.962 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 | 10.512 | 10.512 | 10.512 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11186 | 0.11186 | 0.11186 | 0.0 | 1.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20406 | 0.20406 | 0.20406 | 0.0 | 1.88 Other | | 0.04658 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258585 ave 258585 max 258585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258585 Ave neighs/atom = 64.6462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094994612024, Press = 3.13760960569665 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 272.24423 -13299.59 0 -13158.864 493.26046 66377.945 10000 277.39293 -13300.571 0 -13157.183 493.3077 66379.222 Loop time of 10.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.148 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039944 | 0.039944 | 0.039944 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16004 | 0.16004 | 0.16004 | 0.0 | 1.46 Other | | 0.02502 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257935 ave 257935 max 257935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257935 Ave neighs/atom = 64.4838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.010137874662, Press = 4.56733794260428 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 277.39293 -13300.571 0 -13157.183 493.3077 66379.222 11000 265.37679 -13302.497 0 -13165.321 170.34679 66380.548 Loop time of 11.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.947 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042027 | 0.042027 | 0.042027 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.20268 | 0.20268 | 0.20268 | 0.0 | 1.70 Other | | 0.03277 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257245 ave 257245 max 257245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257245 Ave neighs/atom = 64.3113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840991496811, Press = 3.41549206825661 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 265.37679 -13302.497 0 -13165.321 170.34679 66380.548 12000 271.51183 -13296.671 0 -13156.324 -33.653587 66427.946 Loop time of 9.29086 on 1 procs for 1000 steps with 4000 atoms Performance: 9.299 ns/day, 2.581 hours/ns, 107.633 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0513 | 9.0513 | 9.0513 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068672 | 0.068672 | 0.068672 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 1.66 Other | | 0.01622 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257924 ave 257924 max 257924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257924 Ave neighs/atom = 64.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767631996183, Press = 1.78668519355564 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 271.51183 -13296.671 0 -13156.324 -33.653587 66427.946 13000 275.47598 -13300.375 0 -13157.978 -401.07848 66437.458 Loop time of 12.451 on 1 procs for 1000 steps with 4000 atoms Performance: 6.939 ns/day, 3.459 hours/ns, 80.315 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.174 | 12.174 | 12.174 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21015 | 0.21015 | 0.21015 | 0.0 | 1.69 Other | | 0.02829 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256997 ave 256997 max 256997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256997 Ave neighs/atom = 64.2493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834174773701, Press = 0.399576595053799 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 275.47598 -13300.375 0 -13157.978 -401.07848 66437.458 14000 276.07046 -13295.601 0 -13152.897 91.987275 66425.093 Loop time of 11.8904 on 1 procs for 1000 steps with 4000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.101 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 1.37 Other | | 0.01584 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257008 ave 257008 max 257008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257008 Ave neighs/atom = 64.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01821159305, Press = 0.262397322193066 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 276.07046 -13295.601 0 -13152.897 91.987275 66425.093 15000 272.20203 -13299.02 0 -13158.316 394.85384 66377.897 Loop time of 9.38 on 1 procs for 1000 steps with 4000 atoms Performance: 9.211 ns/day, 2.606 hours/ns, 106.610 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1241 | 9.1241 | 9.1241 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023832 | 0.023832 | 0.023832 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21639 | 0.21639 | 0.21639 | 0.0 | 2.31 Other | | 0.01571 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257288 ave 257288 max 257288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257288 Ave neighs/atom = 64.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.062974242586, Press = 1.02787772065957 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.20203 -13299.02 0 -13158.316 394.85384 66377.897 16000 271.04211 -13298.071 0 -13157.966 497.89164 66383.077 Loop time of 10.7427 on 1 procs for 1000 steps with 4000 atoms Performance: 8.043 ns/day, 2.984 hours/ns, 93.087 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 | 10.51 | 10.51 | 10.51 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054132 | 0.054132 | 0.054132 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 1.41 Other | | 0.02702 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257898 ave 257898 max 257898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257898 Ave neighs/atom = 64.4745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.174352377148, Press = 2.06168722370503 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 271.04211 -13298.071 0 -13157.966 497.89164 66383.077 17000 276.30374 -13298.926 0 -13156.102 -218.88471 66442.812 Loop time of 10.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.190 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036479 | 0.036479 | 0.036479 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20074 | 0.20074 | 0.20074 | 0.0 | 1.83 Other | | 0.03015 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258131 ave 258131 max 258131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258131 Ave neighs/atom = 64.5327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157389498224, Press = 1.97703199002408 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 276.30374 -13298.926 0 -13156.102 -218.88471 66442.812 18000 272.09286 -13299.332 0 -13158.684 -970.41183 66485.665 Loop time of 13.828 on 1 procs for 1000 steps with 4000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.317 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 | 13.557 | 13.557 | 13.557 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04281 | 0.04281 | 0.04281 | 0.0 | 0.31 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 1.52 Other | | 0.01699 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257089 ave 257089 max 257089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257089 Ave neighs/atom = 64.2722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.028324369041, Press = 0.70312896032123 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 272.09286 -13299.332 0 -13158.684 -970.41183 66485.665 19000 277.35773 -13298.74 0 -13155.371 -1325.2966 66532.918 Loop time of 10.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 8.440 ns/day, 2.844 hours/ns, 97.680 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9791 | 9.9791 | 9.9791 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051921 | 0.051921 | 0.051921 | 0.0 | 0.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19101 | 0.19101 | 0.19101 | 0.0 | 1.87 Other | | 0.01546 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256368 ave 256368 max 256368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256368 Ave neighs/atom = 64.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937224678493, Press = -1.4115195079206 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 277.35773 -13298.74 0 -13155.371 -1325.2966 66532.918 20000 267.21141 -13302.239 0 -13164.115 -759.15569 66463.895 Loop time of 11.0714 on 1 procs for 1000 steps with 4000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.323 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054425 | 0.054425 | 0.054425 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 1.37 Other | | 0.01592 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255658 ave 255658 max 255658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255658 Ave neighs/atom = 63.9145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864223090845, Press = -3.3859815784251 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 267.21141 -13302.239 0 -13164.115 -759.15569 66463.895 21000 275.91715 -13298.786 0 -13156.162 143.00603 66411.405 Loop time of 10.9947 on 1 procs for 1000 steps with 4000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.953 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19247 | 0.19247 | 0.19247 | 0.0 | 1.75 Other | | 0.01613 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256891 ave 256891 max 256891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256891 Ave neighs/atom = 64.2228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838539299224, Press = -0.817011741220597 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 275.91715 -13298.786 0 -13156.162 143.00603 66411.405 22000 274.09277 -13302.412 0 -13160.73 149.82197 66391.209 Loop time of 10.8345 on 1 procs for 1000 steps with 4000 atoms Performance: 7.975 ns/day, 3.010 hours/ns, 92.298 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18929 | 0.18929 | 0.18929 | 0.0 | 1.75 Other | | 0.01616 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257386 ave 257386 max 257386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257386 Ave neighs/atom = 64.3465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774254354144, Press = 0.241504450688134 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 274.09277 -13302.412 0 -13160.73 149.82197 66391.209 23000 271.76215 -13297.167 0 -13156.69 -177.39873 66428.696 Loop time of 11.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.607 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041184 | 0.041184 | 0.041184 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19152 | 0.19152 | 0.19152 | 0.0 | 1.70 Other | | 0.01633 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257424 ave 257424 max 257424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257424 Ave neighs/atom = 64.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774317546472, Press = -0.168334681697854 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 271.76215 -13297.167 0 -13156.69 -177.39873 66428.696 24000 273.30039 -13302.068 0 -13160.796 185.8439 66386.986 Loop time of 9.23837 on 1 procs for 1000 steps with 4000 atoms Performance: 9.352 ns/day, 2.566 hours/ns, 108.244 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 | 9.0084 | 9.0084 | 9.0084 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03718 | 0.03718 | 0.03718 | 0.0 | 0.40 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 1.78 Other | | 0.02823 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257207 ave 257207 max 257207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257207 Ave neighs/atom = 64.3017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7472455036, Press = -0.476179933745686 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 273.30039 -13302.068 0 -13160.796 185.8439 66386.986 25000 273.10827 -13296.615 0 -13155.443 387.20826 66392.13 Loop time of 9.28373 on 1 procs for 1000 steps with 4000 atoms Performance: 9.307 ns/day, 2.579 hours/ns, 107.715 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 | 9.0615 | 9.0615 | 9.0615 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18182 | 0.18182 | 0.18182 | 0.0 | 1.96 Other | | 0.0157 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257671 ave 257671 max 257671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257671 Ave neighs/atom = 64.4177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.76362691518, Press = -0.0599238102765754 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 273.10827 -13296.615 0 -13155.443 387.20826 66392.13 26000 267.83095 -13296.022 0 -13157.578 658.83688 66375.972 Loop time of 8.22922 on 1 procs for 1000 steps with 4000 atoms Performance: 10.499 ns/day, 2.286 hours/ns, 121.518 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0604 | 8.0604 | 8.0604 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11417 | 0.11417 | 0.11417 | 0.0 | 1.39 Other | | 0.01551 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257748 ave 257748 max 257748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257748 Ave neighs/atom = 64.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788409332618, Press = 0.310129813013952 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 267.83095 -13296.022 0 -13157.578 658.83688 66375.972 27000 274.99682 -13301.052 0 -13158.903 637.18238 66354.875 Loop time of 9.35394 on 1 procs for 1000 steps with 4000 atoms Performance: 9.237 ns/day, 2.598 hours/ns, 106.907 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 | 9.1299 | 9.1299 | 9.1299 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18411 | 0.18411 | 0.18411 | 0.0 | 1.97 Other | | 0.01567 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257718 ave 257718 max 257718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257718 Ave neighs/atom = 64.4295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875836194221, Press = 1.0668884843144 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 274.99682 -13301.052 0 -13158.903 637.18238 66354.875 28000 270.96436 -13300.509 0 -13160.445 -412.43874 66442.205 Loop time of 9.32942 on 1 procs for 1000 steps with 4000 atoms Performance: 9.261 ns/day, 2.592 hours/ns, 107.188 timesteps/s 79.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1302 | 9.1302 | 9.1302 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030523 | 0.030523 | 0.030523 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 1.46 Other | | 0.03271 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258152 ave 258152 max 258152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258152 Ave neighs/atom = 64.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.954793727898, Press = 1.69344231388693 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 270.96436 -13300.509 0 -13160.445 -412.43874 66442.205 29000 275.15492 -13300.425 0 -13158.194 -802.54065 66484.157 Loop time of 8.35011 on 1 procs for 1000 steps with 4000 atoms Performance: 10.347 ns/day, 2.319 hours/ns, 119.759 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1611 | 8.1611 | 8.1611 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023669 | 0.023669 | 0.023669 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 1.78 Other | | 0.01662 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256575 ave 256575 max 256575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256575 Ave neighs/atom = 64.1437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989424002255, Press = 0.422177269821771 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 275.15492 -13300.425 0 -13158.194 -802.54065 66484.157 30000 281.00601 -13299.604 0 -13154.349 -392.74473 66455.355 Loop time of 8.16803 on 1 procs for 1000 steps with 4000 atoms Performance: 10.578 ns/day, 2.269 hours/ns, 122.429 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9684 | 7.9684 | 7.9684 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15941 | 0.15941 | 0.15941 | 0.0 | 1.95 Other | | 0.01574 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256403 ave 256403 max 256403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256403 Ave neighs/atom = 64.1008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989714125415, Press = -0.239879549368401 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3 Volume 30000 290.17795 -13289.324 0 -13139.328 1212.9704 66376.914 31000 302.37436 -13289.357 0 -13133.056 637.86109 66430.248 Loop time of 8.26574 on 1 procs for 1000 steps with 4000 atoms Performance: 10.453 ns/day, 2.296 hours/ns, 120.981 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0456 | 8.0456 | 8.0456 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040582 | 0.040582 | 0.040582 | 0.0 | 0.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 1.98 Other | | 0.01597 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258564 ave 258564 max 258564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258564 Ave neighs/atom = 64.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254499629207, Press = -2.12191679724104 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 302.37436 -13289.357 0 -13133.056 637.86109 66430.248 32000 290.67552 -13288.41 0 -13138.156 802.40283 66420.7 Loop time of 7.38185 on 1 procs for 1000 steps with 4000 atoms Performance: 11.704 ns/day, 2.051 hours/ns, 135.467 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1861 | 7.1861 | 7.1861 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 2.11 Other | | 0.01541 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257039 ave 257039 max 257039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257039 Ave neighs/atom = 64.2597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277777039615, Press = -1.79068199945528 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 290.67552 -13288.41 0 -13138.156 802.40283 66420.7 33000 292.57435 -13284.214 0 -13132.979 426.42926 66470.103 Loop time of 6.81482 on 1 procs for 1000 steps with 4000 atoms Performance: 12.678 ns/day, 1.893 hours/ns, 146.739 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.662 | 6.662 | 6.662 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11428 | 0.11428 | 0.11428 | 0.0 | 1.68 Other | | 0.01544 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258164 ave 258164 max 258164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258164 Ave neighs/atom = 64.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351112019602, Press = -1.01595277701343 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 292.57435 -13284.214 0 -13132.979 426.42926 66470.103 34000 296.32805 -13288.635 0 -13135.46 -1.1469827 66483.291 Loop time of 6.76692 on 1 procs for 1000 steps with 4000 atoms Performance: 12.768 ns/day, 1.880 hours/ns, 147.778 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6147 | 6.6147 | 6.6147 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11394 | 0.11394 | 0.11394 | 0.0 | 1.68 Other | | 0.01524 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256811 ave 256811 max 256811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256811 Ave neighs/atom = 64.2027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.343915994539, Press = -0.734785233632904 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 296.32805 -13288.635 0 -13135.46 -1.1469827 66483.291 35000 288.58951 -13288.404 0 -13139.228 -19.260413 66482.622 Loop time of 6.71957 on 1 procs for 1000 steps with 4000 atoms Performance: 12.858 ns/day, 1.867 hours/ns, 148.819 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5671 | 6.5671 | 6.5671 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1134 | 0.1134 | 0.1134 | 0.0 | 1.69 Other | | 0.01517 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256757 ave 256757 max 256757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256757 Ave neighs/atom = 64.1893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362665404557, Press = -0.830131416808108 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 288.58951 -13288.404 0 -13139.228 -19.260413 66482.622 36000 301.08136 -13288.026 0 -13132.393 -287.48631 66515.65 Loop time of 7.12232 on 1 procs for 1000 steps with 4000 atoms Performance: 12.131 ns/day, 1.978 hours/ns, 140.404 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9575 | 6.9575 | 6.9575 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024765 | 0.024765 | 0.024765 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1241 | 0.1241 | 0.1241 | 0.0 | 1.74 Other | | 0.01597 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256458 ave 256458 max 256458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256458 Ave neighs/atom = 64.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421750011242, Press = -0.787124714259947 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 301.08136 -13288.026 0 -13132.393 -287.48631 66515.65 37000 291.37258 -13288.09 0 -13137.476 -293.82898 66494.393 Loop time of 7.32767 on 1 procs for 1000 steps with 4000 atoms Performance: 11.791 ns/day, 2.035 hours/ns, 136.469 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 | 7.1591 | 7.1591 | 7.1591 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12712 | 0.12712 | 0.12712 | 0.0 | 1.73 Other | | 0.01632 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256103 ave 256103 max 256103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256103 Ave neighs/atom = 64.0258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438759503713, Press = -0.528392564881448 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 291.37258 -13288.09 0 -13137.476 -293.82898 66494.393 38000 296.42018 -13288.872 0 -13135.649 -162.29169 66496.276 Loop time of 6.92485 on 1 procs for 1000 steps with 4000 atoms Performance: 12.477 ns/day, 1.924 hours/ns, 144.408 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7681 | 6.7681 | 6.7681 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11775 | 0.11775 | 0.11775 | 0.0 | 1.70 Other | | 0.01551 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256812 ave 256812 max 256812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256812 Ave neighs/atom = 64.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450549242086, Press = 0.0339508625631062 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 296.42018 -13288.872 0 -13135.649 -162.29169 66496.276 39000 292.15904 -13292.108 0 -13141.088 439.49763 66426.422 Loop time of 6.86896 on 1 procs for 1000 steps with 4000 atoms Performance: 12.578 ns/day, 1.908 hours/ns, 145.582 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7128 | 6.7128 | 6.7128 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11715 | 0.11715 | 0.11715 | 0.0 | 1.71 Other | | 0.01553 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255865 ave 255865 max 255865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255865 Ave neighs/atom = 63.9663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431478433682, Press = 0.717837010575927 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 292.15904 -13292.108 0 -13141.088 439.49763 66426.422 40000 297.81415 -13290.171 0 -13136.228 434.74702 66437.124 Loop time of 6.85 on 1 procs for 1000 steps with 4000 atoms Performance: 12.613 ns/day, 1.903 hours/ns, 145.985 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6945 | 6.6945 | 6.6945 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 1.70 Other | | 0.01552 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257368 ave 257368 max 257368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257368 Ave neighs/atom = 64.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407749763572, Press = 0.198997277516926 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 297.81415 -13290.171 0 -13136.228 434.74702 66437.124 41000 286.97818 -13289.673 0 -13141.331 669.59199 66413.594 Loop time of 6.76425 on 1 procs for 1000 steps with 4000 atoms Performance: 12.773 ns/day, 1.879 hours/ns, 147.836 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6125 | 6.6125 | 6.6125 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11345 | 0.11345 | 0.11345 | 0.0 | 1.68 Other | | 0.01532 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256803 ave 256803 max 256803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256803 Ave neighs/atom = 64.2007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.338212042254, Press = -0.244319914790607 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 286.97818 -13289.673 0 -13141.331 669.59199 66413.594 42000 298.51701 -13292.941 0 -13138.635 424.11624 66430.8 Loop time of 7.60114 on 1 procs for 1000 steps with 4000 atoms Performance: 11.367 ns/day, 2.111 hours/ns, 131.559 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 | 7.4263 | 7.4263 | 7.4263 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13168 | 0.13168 | 0.13168 | 0.0 | 1.73 Other | | 0.0171 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257655 ave 257655 max 257655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257655 Ave neighs/atom = 64.4137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.321850433164, Press = -0.745428123501092 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 298.51701 -13292.941 0 -13138.635 424.11624 66430.8 43000 295.88315 -13286.028 0 -13133.082 956.92678 66418.798 Loop time of 7.33181 on 1 procs for 1000 steps with 4000 atoms Performance: 11.784 ns/day, 2.037 hours/ns, 136.392 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1646 | 7.1646 | 7.1646 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12587 | 0.12587 | 0.12587 | 0.0 | 1.72 Other | | 0.01634 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257286 ave 257286 max 257286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257286 Ave neighs/atom = 64.3215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34208728296, Press = -1.2649341640935 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 295.88315 -13286.028 0 -13133.082 956.92678 66418.798 44000 294.80556 -13289.668 0 -13137.279 924.47677 66406.339 Loop time of 6.94184 on 1 procs for 1000 steps with 4000 atoms Performance: 12.446 ns/day, 1.928 hours/ns, 144.054 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7835 | 6.7835 | 6.7835 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11865 | 0.11865 | 0.11865 | 0.0 | 1.71 Other | | 0.01537 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257567 ave 257567 max 257567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257567 Ave neighs/atom = 64.3918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35730159511, Press = -2.30938502451345 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 294.80556 -13289.668 0 -13137.279 924.47677 66406.339 45000 300.06578 -13291.194 0 -13136.086 -202.58861 66486.98 Loop time of 6.84382 on 1 procs for 1000 steps with 4000 atoms Performance: 12.625 ns/day, 1.901 hours/ns, 146.117 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6884 | 6.6884 | 6.6884 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11594 | 0.11594 | 0.11594 | 0.0 | 1.69 Other | | 0.01515 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257599 ave 257599 max 257599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257599 Ave neighs/atom = 64.3997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393443101734, Press = -1.39507933429729 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 300.06578 -13291.194 0 -13136.086 -202.58861 66486.98 46000 292.76966 -13288.625 0 -13137.289 89.049229 66475.098 Loop time of 6.75796 on 1 procs for 1000 steps with 4000 atoms Performance: 12.785 ns/day, 1.877 hours/ns, 147.974 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.606 | 6.606 | 6.606 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11416 | 0.11416 | 0.11416 | 0.0 | 1.69 Other | | 0.01512 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256251 ave 256251 max 256251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256251 Ave neighs/atom = 64.0627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385033902741, Press = -1.13998241396461 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 292.76966 -13288.625 0 -13137.289 89.049229 66475.098 47000 291.98531 -13292.548 0 -13141.617 175.11211 66445.477 Loop time of 6.83154 on 1 procs for 1000 steps with 4000 atoms Performance: 12.647 ns/day, 1.898 hours/ns, 146.380 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 | 6.6792 | 6.6792 | 6.6792 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02294 | 0.02294 | 0.02294 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11436 | 0.11436 | 0.11436 | 0.0 | 1.67 Other | | 0.01503 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256979 ave 256979 max 256979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256979 Ave neighs/atom = 64.2447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385856901928, Press = -0.971706741657435 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 291.98531 -13292.548 0 -13141.617 175.11211 66445.477 48000 296.58556 -13288.141 0 -13134.833 117.01905 66481.486 Loop time of 6.88464 on 1 procs for 1000 steps with 4000 atoms Performance: 12.550 ns/day, 1.912 hours/ns, 145.251 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 | 6.7299 | 6.7299 | 6.7299 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11644 | 0.11644 | 0.11644 | 0.0 | 1.69 Other | | 0.01531 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257147 ave 257147 max 257147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257147 Ave neighs/atom = 64.2867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36684675726, Press = -1.18185547670417 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 296.58556 -13288.141 0 -13134.833 117.01905 66481.486 49000 287.25693 -13290.635 0 -13142.149 -257.64146 66491.335 Loop time of 6.7987 on 1 procs for 1000 steps with 4000 atoms Performance: 12.708 ns/day, 1.889 hours/ns, 147.087 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6456 | 6.6456 | 6.6456 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11509 | 0.11509 | 0.11509 | 0.0 | 1.69 Other | | 0.01511 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257067 ave 257067 max 257067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257067 Ave neighs/atom = 64.2668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.340056307897, Press = -1.34624124839855 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 287.25693 -13290.635 0 -13142.149 -257.64146 66491.335 50000 289.25974 -13285.184 0 -13135.662 -1009.3854 66582.664 Loop time of 6.89611 on 1 procs for 1000 steps with 4000 atoms Performance: 12.529 ns/day, 1.916 hours/ns, 145.009 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 | 6.7411 | 6.7411 | 6.7411 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11567 | 0.11567 | 0.11567 | 0.0 | 1.68 Other | | 0.01617 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256317 ave 256317 max 256317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256317 Ave neighs/atom = 64.0793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312778221338, Press = -1.59130704289021 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 289.25974 -13285.184 0 -13135.662 -1009.3854 66582.664 51000 293.07082 -13286.895 0 -13135.404 -679.12515 66553.803 Loop time of 6.84745 on 1 procs for 1000 steps with 4000 atoms Performance: 12.618 ns/day, 1.902 hours/ns, 146.040 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6943 | 6.6943 | 6.6943 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11529 | 0.11529 | 0.11529 | 0.0 | 1.68 Other | | 0.01507 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255566 ave 255566 max 255566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255566 Ave neighs/atom = 63.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283380752336, Press = -0.777010294009771 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 293.07082 -13286.895 0 -13135.404 -679.12515 66553.803 52000 287.1125 -13288.969 0 -13140.557 -76.057084 66486.332 Loop time of 6.86041 on 1 procs for 1000 steps with 4000 atoms Performance: 12.594 ns/day, 1.906 hours/ns, 145.764 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 | 6.705 | 6.705 | 6.705 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11703 | 0.11703 | 0.11703 | 0.0 | 1.71 Other | | 0.01515 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255960 ave 255960 max 255960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255960 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.285304378407, Press = -0.591316591001263 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 287.1125 -13288.969 0 -13140.557 -76.057084 66486.332 53000 294.03236 -13287.456 0 -13135.468 -160.36973 66502.607 Loop time of 6.88671 on 1 procs for 1000 steps with 4000 atoms Performance: 12.546 ns/day, 1.913 hours/ns, 145.207 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7314 | 6.7314 | 6.7314 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11539 | 0.11539 | 0.11539 | 0.0 | 1.68 Other | | 0.01526 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256526 ave 256526 max 256526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256526 Ave neighs/atom = 64.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247506620009, Press = -0.421418928188824 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 294.03236 -13287.456 0 -13135.468 -160.36973 66502.607 54000 289.6972 -13290.929 0 -13141.181 -126.34266 66481.815 Loop time of 7.13511 on 1 procs for 1000 steps with 4000 atoms Performance: 12.109 ns/day, 1.982 hours/ns, 140.152 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.971 | 6.971 | 6.971 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024707 | 0.024707 | 0.024707 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1234 | 0.1234 | 0.1234 | 0.0 | 1.73 Other | | 0.01602 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256235 ave 256235 max 256235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256235 Ave neighs/atom = 64.0588 Neighbor list builds = 0 Dangerous builds = 0 66482.8468353292 ALL DONE Total wall time: 0:07:58